CN113671114A - Migration process calculation sequence optimization method in chemical substance environment system behavior simulation - Google Patents
Migration process calculation sequence optimization method in chemical substance environment system behavior simulation Download PDFInfo
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Abstract
The invention discloses a migration process calculation sequence optimization method in the simulation of chemical substance environmental system behaviors, which comprises the steps of judging whether chemical substance emission exists or not, and identifying an environmental medium where the emission exists as a net sink medium if the chemical substance emission exists; and judging whether effective precipitation exists, and if so, identifying the environmental medium as a net source medium or a net sink medium according to the migration characteristics of the chemical substances in the environmental medium. Optimizing the calculation sequence of the concentrations of the chemical substances in all environment media in the chemical substance environment system exposure simulation model coupled with the hydrological process, wherein the optimization strategy comprises the steps of calculating net source media in sequence according to the sequence that the flux of the chemical substances migrating from the net source media is from small to large; for a net sink medium, calculations are performed in order of increasing flux of chemical species migrating into the net sink medium. By the optimization method, the calibration time can be saved by at least 20% compared with a model for blindly setting a calculation sequence by using the same parameter adjustment amount.
Description
Technical Field
The invention relates to the technical field of chemical substance environmental risk analysis, environmental risk assessment, environmental risk management and the like. Specifically, the invention provides a technology for dynamically predicting the chemical substance concentration of each medium in an environmental system including environmental media such as soil, water, atmosphere, vegetation and the like in a region or a watershed space range. More particularly, the invention relates to a calculation sequence optimization method of main processes in day-step discretization simulation of system behaviors of chemical substance environments.
Background
After various chemical substances are manufactured, human life is enriched, and meanwhile, environmental risks brought by the chemical substances can possibly harm public health and various lives in an ecological system, so that the chemical substances become one of core contents of development of chemical industry and environmental safety control at home and abroad. Chemical environmental risk analysis is the basis for environmental risk assessment and environmental risk management; the Environmental risk needs to predict the Concentration of chemical substances in various Environmental media, such as soil, water, vegetation, and atmosphere, and is called the Predicted Environmental Concentration (PEC) of chemical substances in certain Environmental media, and the Concentration is compared with the damage threshold of chemical substances to living things, and whether chemical substances form a risk to certain living things is judged according to whether PEC exceeds the threshold. Therefore, if dynamic changes of the environmental concentration of the chemical substances, such as daily concentration (or average concentration every 96h, every 7d, every 30d, etc.) fluctuation of the chemical substances in the environmental medium within one year (even multiple years), can be simulated, the threshold value of toxic effect of the chemical substances under different exposure time periods can be flexibly matched, and thus a foundation is laid for more accurately evaluating the environmental risk of the chemical substances.
The current chemical exposure assessment model does not attempt to predict the dynamic changes of environmental concentrations in multiple environmental media, but estimates the concentration in the environmental media under "long-term stable conditions" based on the "cautious principle" in risk management, and uses this concentration as the predicted environmental concentration PEC; in match, toxicity test results are used to estimate the Predicted No-Effect Concentration (PNEC) in an environmental medium (such as surface water), and then the risk is judged according to whether PEC/PNEC is greater than 1. In fact, the toxic effect of a chemical on a living being is related to the exposure time and the specific life stage of the living being, and the threshold concentration of the chemical hazard varies significantly with the exposure time, the life stage of the living being, e.g., seasonally, so that methods for setting PNEC and PEC under long-term stable conditions are subject to a conservative bias (over-conservative bias) while complying with the conservative principle. Risk management of overly conservative chemicals can compromise the development of the chemical industry, particularly the high-end chemical industry, and can have a significant adverse impact on the materials industry, equipment manufacturing, etc. downstream of the industry chain. If the annual dynamic change of the concentration of the chemical substance in different environment media can be reasonably estimated, the fluctuation rule of the concentration of the environment media can be examined day by day and is contrasted and analyzed with the biological life history, so that accurate environment risk analysis can be realized, and excessive conservative bias in chemical substance environment risk assessment is avoided.
Existing chemical environmental exposure estimation methods are based on the setting of long-term stable conditions, and thus are highly simplified with respect to chemical migration between environmental media. The mainstream environment exposure estimation method comprises an Fugacity theory (Fugacity theory) Fugacity model, a mainstream exposure model based on an Fugacity balance theory and a chemical substance space distribution model based on hydrological flow spatial-temporal differentiation, and the environment exposure model which takes homogeneous and steady natural environment hypothesis and equilibrium distribution as the core and tends to be the basic characteristics starts to change to attach importance to the influence of the dynamics process of natural environment such as hydrological process on the chemical substance environment exposure from the basic logic of chemical substance risk assessment and the development context of the chemical substance exposure model.
The chemical substance exposure simulation model coupled with the hydrological process has the following basic characteristics:
A) generally, watershed (watershed) is used as a space range for simulation and prediction; if the region (region) exceeds the scope of the drainage basin, the drainage basins involved need to be simulated respectively and then proper space synthesis is carried out;
B) dividing the interior of the river basin into a plurality of sub river basins (sub) according to the terrain and the confluence characteristics; each sub-basin is further divided into a plurality of basic hydrological units (such as Hydrological Response Units (HRUs)) according to the terrain gradient, the soil property and the ground surface coverage;
C) the spatial differentiation of chemical substances in surface environment media such as soil, surface water and sediment is expressed by hydrologic spatial units, such as the concentration in the soil surface layer and subsurface layer of a certain HRU, the concentration in river water in a certain sub corresponding river reach and the concentration in the sediment of the river reach, the concentration in crop leaves on a certain HRU and the like;
D) the chemical substance is subjected to corresponding chemical reaction, such as degradation, and possibly generation in each environmental medium on each space unit, and the reaction is influenced by the environmental conditions such as temperature, humidity, illumination and the like of the corresponding space unit;
E) chemical substances migrate with the hydrological process: chemical substances in the atmosphere enter soil and a water body along with precipitation; chemical substances in soil, water and leaf surfaces enter the atmosphere along with evaporation; chemical substances on the surface layer of the soil enter the river reach along with surface runoff and soil erosion; chemical substances flowing down and up the surface layer (lower layer) of the soil along with infiltration and capillary migration to the lower layer (upper layer) of the soil; soil moisture chemicals are taken in by the plants into the roots of the plants and transported to the leaf surface; the chemical substances suspended in the water body enter the water from water or mud into the water along with the sedimentation of suspended particles and the re-suspension of the surface layer of bottom mud, and the like;
F) the migration of chemical substances among all space units is the space migration of water, and comprises surface runoff and soil erosion, interflow, river reach connection, confluence, barrage storage and discharge, irrigation water regulation and the like.
In the chemical substance environmental system exposure model coupled with the hydrological process, each main process of chemical substance generation in main environmental media such as soil, atmosphere, water body also called river reach, vegetation and the like, such as migration, transformation, degradation and the like, is reasonably expressed so as to form dynamic change of chemical substance distribution in a specific basin expressed under the action of meteorological hydrological scene as a whole. Although the chemical substance environmental system exposure model of the coupled hydrological process models each process, many of the process models are empirical models based on experimental observation and are applicable only on a specific time scale because the scientific basis, premise assumption, model structure, input information and the like of each process model are very different, so that the chemical substance environmental system exposure model of the coupled hydrological process is difficult to express the dynamic process of the environmental system state in the form of differential equations, and the transition of multidimensional variables in the environmental system is solved in a way of carrying out discretization stepwise calculation by time step matched with the time scale required by the empirical model.
In response to the diurnal variation of nature, environmental systems undergo significant periodic changes within a day. If the time step of one environmental system model is less than one day, on one hand, a process model with hour-level precision is needed to support, and on the other hand, meteorological hydrological data of hour level are needed to be used as the drive of the environmental system. The requirement of the environmental system model with the small-scale precision on data is far higher than that of the environmental system model with the daily precision, and the requirement of the environmental system model with the small-scale precision on the data exceeds the precision provided by scientific experiments in many cases. Therefore, the environmental system model with time step of day is the mainstream of the current environmental system model.
Based on daily precision simulation, the environmental system simulation assumes that a certain process is performed by certain apparent dynamics in the day, the values of the kinetic parameters depended on are parameters in the meaning of daily average, and the meteorological hydrological parameters depended on are also parameters in the meaning of daily average, such as daily average precipitation, daily average temperature, daily average wind speed and the like, and daily average river flow and the like. The average value in the day is different from the corresponding parameter value of each process which continuously changes in 24 hours day and night, which inevitably results in that when the day precision simulates a plurality of processes, the same environmental system state variable S commonly involved in the plurality of processesi(t) (subscript i refers to the ith state variable in the environmental system, since the entire environmental system includes a large number of environmental system state variables) and the environmental system state variables used by each process in the discretized simulation
In contrast, the former is an instantaneous value at each time (t) in each day, and the latter is an "average" value in a sense of daily precision discretization.
If an environmental system state variable SiThe processes involved in (t) can all be expressed in a more compact manner-e.g., all canExpressed in first order kinetics-then it can be updated in the form of a 24h integral over time
However, as stated above, many environmental processes have experience forms and model structures, so the environmental system state variables are various
The update of (2) can only be 'update by process', that is, the update is calculated by the previous process when the next process is calculated
The numerical value is calculated as an "initial value". Such a calculation strategy is also a widely adopted form in the model of the solar precision environmental system, such as Soil and water assessment tool (Soil and water assessment tool) developed by the U.S. department of agriculture&Hydrologic calculations, nutrient salt calculations, etc. in Water association Tool, SWAT) are all such "update by process" calculation strategies.
Because the environmental system model is often more in parameter, under the support of parameter calibration and uncertainty simulation algorithm, a better result of simulating the environmental system under a certain measure can be always obtained. However, the strategy of "updating" environmental variables by process may imply a large uncertainty, especially in the case where changes (updates) to the environmental system state variables are mainly contributed by one or two processes. For example, the concentration of HRU soils is always determined by the flux of one or two processes, the other flux has little effect on the concentration of chemicals, and if the fluxes of the migration processes are not sequentially set and calculated, the sequence of concentration changes calculated in these HRU soils is abrupt and unreasonable in many cases; for example, if the flux of each migration process is not sequentially set and calculated for the concentration in some river reach, it is easy to make the concentration in the river reach high in rainy days today but low in sunny days, and the concentration jump of near "abrupt" between adjacent days is understandable in qualitative sense, but it is not reasonable to make the jump large. In a word, the blind adoption of the strategy of 'updating according to the process' can cause the parameter rate modeling result to deviate from the reasonable range seriously, thereby causing misleading and seriously influencing the prediction capability of the model; it may also cause the parameter calibration process to be too long, affecting the efficiency and ease of use of the model.
The chemical substance environmental system exposure model for coupling the hydrological process is based on the hydrological process, and the behavior simulation of chemicals in environmental media such as atmosphere, soil, water body, vegetation and the like is carried out on the model, the model for simulating the behavior of each environmental medium in the model is called as an atmosphere module, a soil module, a water body module and a vegetation module, so that the environmental system has more state variables, and the chemical substance environmental system exposure model for coupling the hydrological process is very complex due to the migration and transformation process among the media of the chemical substances, and comprises a large number of experience models. Because many chemical transport conversion processes have not been modeled to an hourly accuracy, simulation to an hourly accuracy is not possible, but only to a daily accuracy. The number of the processes in the chemical substance environment system exposure model coupled with the hydrological process is more than that of the processes included in the hydrological process model; thus, "updating" the concentration of chemical species in each environmental medium, i.e., "environmental system state variables" of most interest to the model, is an undesirable consequence of greater potential for parameter calibration over time and insufficient predictive capability of the model.
Therefore, it is necessary to optimize the calculation sequence of the process simulation in the chemical substance environment system exposure model coupled to the hydrological process, so as to reduce the uncertainty caused by the "update by process" strategy and improve the reliability, usability and operation efficiency of the chemical substance environment system exposure model coupled to the hydrological process.
Disclosure of Invention
To solve the above problems, the present invention provides a method for optimizing a calculation sequence in a process simulation of a chemical substance environmental system behavior, the method comprising
Judging whether chemical substance emission exists or not, if so, identifying the environmental medium where the emission exists as a net sink medium, and optimizing the calculation sequence of the chemical substance concentration in each environmental medium in the chemical substance environmental system exposure simulation model coupled with the hydrological process;
judging whether effective precipitation exists, if so, identifying the environment medium as a net source medium or a net sink medium according to the migration characteristics of the chemical substances in the environment medium, and optimizing the calculation sequence of the concentration of the chemical substances in each environment medium in the chemical substance environment system exposure simulation model coupled with the hydrological process;
wherein the strategy for optimizing comprises
For the net source medium, sequentially calculating the fluxes of the chemical substances from the net source medium from small to large;
for a net sink medium, the flux of chemical migration into the net sink medium is calculated in order of magnitude.
Preferably, if the net source medium comprises migration-in flux, the migration-in flux is calculated sequentially according to the sequence of the flux of the chemical substance migrating into the net source medium from large to small, and then the migration-out flux is calculated; if the net sink medium comprises the migrated flux, the migrated flux is calculated first in the order of the smaller the migrated flux of the chemical substance from the net sink medium, and then the migrated flux is calculated.
Preferably, the identifying of the net source medium and the net sink medium comprises identifying the atmosphere corresponding to the sub-basin as the net sink medium if the sub-basin has atmospheric emissions or dense population emissions of the chemical substance; in the absence of atmospheric emissions or densely populated emissions of chemicals and the presence of significant precipitation for a sub-basin, the atmosphere corresponding to that sub-basin is identified as net source media.
Preferably, in the case where the atmosphere is identified as a net sink medium, the atmosphere module in the chemical substance environmental system exposure simulation model coupled with the hydrological process is calculated in the following order: chemical substances are discharged to the atmosphere, wet sedimentation is carried out in the atmosphere, dry sedimentation is carried out on atmospheric particles, atmospheric vegetation migration, atmospheric soil migration, atmospheric water migration, degradation in the atmosphere and generation in the atmosphere are carried out; or
In the case of identifying the atmosphere as a net source medium, the atmosphere module in the chemical substance environmental system exposure simulation model coupled with the hydrological process is calculated in the following order: atmospheric formation, atmospheric degradation, atmospheric water migration, atmospheric soil migration, atmospheric vegetation migration, atmospheric particulate dry settlement, and atmospheric wet settlement.
Preferably, the identification of the net source medium and the net sink medium comprises identifying the soil in the elemental hydrological cell as the net sink medium if there is a discharge of a chemical to the soil in the elemental hydrological cell; the soil in the basic hydrological cell is identified as a net source medium in the absence of discharge of chemicals to the soil and precipitation forming surface runoff.
Preferably, in the case where the soil is identified as a net sink medium, the soil modules in the chemical substance environmental system exposure simulation model coupled with the hydrological process are calculated in the following order: chemical discharge to soil, surface runoff migration, seepage and interflow migration, degradation in soil, atmospheric soil migration, atmospheric particulate dry settlement, atmospheric wet settlement, and chemical migration in fallen leaves to soil; or
In the case where soil is identified as a net source medium, the soil modules in the chemical environment system exposure simulation model of the coupled hydrographic process are calculated in the following order: chemical substances in the fallen leaves migrate to the soil, atmospheric wet sedimentation, atmospheric particulate dry sedimentation, atmospheric soil migration, degradation in the soil, seepage and interflow migration, and surface runoff migration.
Preferably, the identification of net source and sink media includes identifying a river segment as net sink media if there is discharge of chemicals to the river segment; in the absence of discharge to a river reach and where the river reach is a lengthy river reach or reservoir, the river reach is identified as net source media.
Preferably, the identification of net source and sink media includes identifying a river segment as net sink media if there is discharge of chemicals to the river segment; identifying a river segment as a net sink medium in the absence of discharge to the segment and precipitation forming surface runoff; in the absence of discharge to a river reach, without precipitation, and the river reach belonging to a lengthy river reach or reservoir, the river reach is identified as net source media.
Preferably, in the case of identifying a river reach as a net sink medium, the water modules in the chemical substance environmental system exposure simulation model coupled with the hydrological process are calculated in the following order: chemical substances in a water body are discharged, river section suspended solid is settled, degradation in river water is carried out, the river water and bottom mud are diffused and migrated, the bottom mud in the river section is resuspended, atmospheric water surface migration, atmospheric particulate matter is dry settled, atmospheric wet settlement is carried out, interflow migration is carried out to the river, and surface runoff migration is carried out to the river; or
In the case of identifying a river reach as a net source medium, the water modules in the chemical environment system exposure simulation model of the coupled hydrological process are calculated in the following order: surface runoff migrates into a river, interflow migrates into a river, atmospheric wet sedimentation, atmospheric particulate matter dry sedimentation, atmospheric water surface migration, river section suspended solid sedimentation, degradation in river water, and diffusion migration of river water and sediment.
Preferably, each module in the chemical substance environment system exposure simulation model coupled with the hydrological process is subjected to discretization simulation according to daily step length.
According to the invention, through optimally designing the calculation sequence of the chemical substance migration and conversion process in a plurality of main environment media in the chemical substance environment system exposure model, the uncertainty of the model caused by a process updating strategy is reduced, and the reliability, the usability and the operation efficiency of the chemical substance environment system exposure model coupled with the hydrological process are improved. By adopting the model for optimizing the simulation of the calculation sequence, the calibration time can be saved by at least 20% for the same parameter adjustment amount compared with the model for blindly setting the calculation sequence.
Drawings
The following detailed description of embodiments of the invention is provided in conjunction with the appended drawings:
FIG. 1 illustrates the identification logic of an atmosphere as a net sink medium or a net source medium in accordance with the present invention;
FIG. 2 illustrates the identification logic of soil as a net sink medium or a net source medium in accordance with the present invention;
FIG. 3 illustrates the identification logic of a river segment as a net sink medium or a net source medium in accordance with the present invention;
FIG. 4 illustrates an optimization calculation sequence of the net sink media migration process by the atmospheric module in accordance with a preferred embodiment of the present invention;
FIG. 5 illustrates an optimization calculation sequence of the net source media migration process by the atmospheric module in accordance with a preferred embodiment of the present invention;
FIG. 6 illustrates an optimized calculation sequence for a net sink medium migration process by a soil module according to a preferred embodiment of the present invention;
FIG. 7 illustrates an optimization calculation sequence of a soil module to net source medium migration process according to a preferred embodiment of the present invention;
FIG. 8 illustrates an optimization calculation sequence of a net sink media migration process by the water body module according to a preferred embodiment of the present invention;
FIG. 9 illustrates an optimized calculation sequence of net source medium migration procedures by the water body module according to a preferred embodiment of the present invention;
FIG. 10 illustrates a watershed map according to an example of the invention;
FIG. 11 illustrates spatial information input layers according to an example of the invention;
fig. 12 shows a time series of OXY concentrations in each environmental medium of sub-basins in accordance with an example of the present invention.
Detailed Description
In order to more clearly illustrate the invention, the invention is further described below with reference to preferred embodiments and the accompanying drawings. Similar parts in the figures are denoted by the same reference numerals. It is to be understood by persons skilled in the art that the following detailed description is illustrative and not restrictive, and is not to be taken as limiting the scope of the invention.
The embodiment of the invention provides a general arrangement of a principle, an optimization principle, an instructive calculation sequence scheme and the like for properly optimizing a main process calculation sequence in order to reduce deviation and improve parameter calibration quality and calibration efficiency during daily simulation in a chemical substance environment system exposure model coupled with a hydrological process. The proposal of the arrangement comprises the following points: (1) analyzing error propagation of multi-medium multi-process discretization calculation; (2) principle of discretization calculation sequence optimization: avoiding high concentration of uncertainty; (3) identifying a net source medium and a net sink medium in the chemical substance environmental system exposure model; (4) calculating strategies of net source media and net sink media in the chemical substance environment system exposure model; (5) and under different emission conditions, the chemical substance environment system exposes the optimal calculation sequence of the atmosphere module, the soil module and the water body module in the model.
(1) Error propagation analysis of multi-medium multi-process discretization calculation
As described above, the chemical substance environment system exposure model coupled with the hydrological process is mostly an empirical model of each process because a mass transfer model of each process involves many processes, and thus the discretization simulation of each process is generally performed in daily steps. In discretized simulation, processes are calculated one by one, which may cause errors in a process to propagate involved environmental system state variables (e.g., chemical concentrations in one environmental medium) to other environmental system state variables (e.g., chemical concentrations in another environmental medium) along with the system simulation.
In order to suppress propagation and accumulation of errors as much as possible, it is first necessary to analyze the influence factors and sensitivity of error propagation.
To this end, the following system was set as an "accurate" system, as a simplified prototype of a chemical environmental system exposure model: the environment system has n environment media, and all environment media can migrate, that is, the environment media mutually source and sink-the migration of one environment medium and itself refers to the logical expression of the behaviors of generation (external input), degradation (external output) and the like in the environment medium. Each environmental medium has its state, which represents the concentration of the chemical substance in the environmental medium, denoted C. For example, the state of an environmental medium i (e.g., a river reach) for which there is m is the chemical concentration Ci in the environmental medium iiThe migration processes occur simultaneously; at the same time have qiThe migration processes occur simultaneously; assuming that each process is first order reaction kinetics, its migration rate coefficient is
Representing the rate coefficient of migration from ambient medium i to ambient medium j, i, j representing the numbers of the source medium and sink medium, respectively. Then, CiThe kinetics of (a) can be expressed as:
such system dynamics (migration dynamics) of multi-source and multi-sink can be expressed by a differential equation set as shown in the following formula (2):
when the system calculates, the state variables (C) are calculated in sequence according to the sequence shown in the formula1,C2,Ci,…Cn). I.e. calculate C1While using the initial C1Numerical values (and other C values), calculated by equations (2) - (a), are C1Updating; then, C is calculated according to the equations (2) to (b)2When, use is made of updated C1With other non-updaters (C)2,Ci,…Cn) Calculate and update C2But C is1No longer updated; then, using the updated C2With other non-updaters (C)1, C3,Ci,…Cn) Then calculate C3… …, the calculation is completed until all the processes contained in equation (2) have been completed, and the calculation of a discretization step size is not completed.
Calculating time t C in the order of discretization as above2In the case of the calculation using the expressions (2) to (b), since the expressions (2) to (a) have already been calculated, C which is actually used on the right side of the equation (2) to (b) and is not "exact" is used1(t), but an approximation thereof:
i.e. C occurring at time t1(t) the deviation is:
in a visible, C1The magnitude of the deviation (t) depends on the flux of the outgoing medium 1 as source (k, referenced 1)
Migration flux with Medium 1 as sink (subscript 1 of k)
Net value after cancellation.
Is obviously C1(t) the deviation is passed to each (say, ith) environmental medium of the subsequent calculation by stepwise calculation, i.e. C is formedi(t) deviation Δ CiA source of contribution of. Delta CiFor Δ C1The degree of dependence (or sensitivity) is complicated, and can be discussed in three cases.
(one) there is not enough reason to consider Δ C1Is too big to be noticed
In most cases, the flux of the outgoing medium 1 as source
Migration flux as sink with medium 1
The net value after the cancellation is approximately zero, C1(t) deviation Δ C1Is very limited. In this case, the deviation Δ C of the medium to another medium is analyzediThe influence of (a) is not necessary much.
(II) Environment Medium 1 as a Weak sink Strong Source (called as "Net Source Medium")
The so-called weak sink-strong source means that the flux received (migrated) by the environmental medium 1 at the time t is small, the flux migrated (eliminated) is large, and the difference between the two is great. In this case, or equation (4) may be approximately omitted, i.e., the sink term
From C1(t) mean deviation Δ C1Resulting in a concentration C of medium ii(t) mean deviation Δ CiCan be represented by the following formula:
in the above formula,. DELTA.CiConsidering only Δ C1Contributing part without rendering other environmental medium pairs deltaCiThe contribution of (c).
It can be seen that1Deviation is transmitted to CiDeviation of (2) and C1Size of (2), size of migration rate constant of medium 1 to medium i, and total migration rate constant of medium 1
Is proportional to the size of the lens. That is, equation (6) can be abbreviated as:
it can be seen that, when sequentially calculating the environmental concentration in the environmental medium, if the concentration in the environmental medium mainly serving as a source is calculated first, the error propagation capability of the source is proportional to the source concentration value and the total source migration rate, and the error propagation of the source to the migrated object is also proportional to the unidirectional migration rate of the source to the migrated object (sink).
(III) Environment Medium 1 as a Strong sink Weak Source (called "Net sink Medium")
The strong sink source means that the flux received (migrated) by the environmental medium 1 at the time t is large, the flux migrated (eliminated) is small, and the two are very different. In this case, or equation (4) may be approximately omitted, i.e., the source term
From C1(t) mean deviation Δ C1Resulting in a concentration C of medium ii(t) mean deviation Δ CiCan be represented by the following formula:
after the last equal sign of the above formula, C in the formula is added1One is independent.
This term is the flux (and C) generated by the medium 1 itself as sink1Related) or flux from an external input (e.g., receiving a drain).
It can be seen that1Deviation is transmitted to CiThe deviation (c) is proportional to the magnitude of the rate constant of migration of the medium 1 to the medium i and the influx flux of the medium 1 itself as a sink, and is positively correlated with the generation flux or the external input flux of the medium 1.
From the above analysis, it can be roughly considered that: the environmental medium 1 itself has a large "output" uncertainty capability if it is highly concentrated or acts as a "net sink medium"; whereas the environmental medium i, which is greatly influenced by it, should belong to those in which the chemical is fed from the environmental medium 1 at a relatively fast rate (relatively large flux).
(2) The principle of discretization calculation sequence optimization is as follows: avoidance of uncertainty of high concentration
In the discretization calculation, the error of the preamble calculation result is necessarily propagated in the subsequent calculation, and the optimization calculation sequence is only optimized under a certain target, so the principle of the optimization should be firstly clarified.
The method of the invention considers that the discretization calculation should aim at preventing any one environment medium state (such as the chemical concentration in the environment medium i) from generating excessive deviation. The goal may be expressed as: the error in the state of each environmental medium (e.g., the concentration of chemical species therein) is not very different. To achieve this goal, it is required that the error of a certain environmental medium state (e.g., the concentration of the chemical substance in the environmental medium 1) is not transmitted to another certain environmental medium state (e.g., the concentration of the chemical substance in the environmental medium i) intensively.
When the parameter rate timing is carried out on the multi-environment medium chemical substance behavior simulation model, the adopted target function is usually formed by aggregating the differences of the environment medium states and the observation states. As an example of a common objective function, defined as the sum of the squared residuals of the concentrations of the chemical species in each environmental medium, equation (10).
Wherein i represents different environmental media (such as certain soil, certain river reach, certain atmosphere, certain vegetation and the like), C is chemical substance concentration, subscripts obs and pred respectively represent observed value and model predicted value, and Cpred,i(Θ) is a function of the model parameters (expressed as vector Θ) as the predicted concentration in i-media.
If a few environmental media concentrate high uncertainty relative to other environmental media, which is not usually reflected in the objective function of parameter calibration, the model calibration efficiency is greatly reduced due to the high state-concentrated uncertainty. In the extreme case, assuming uncertainty is centered on the concentration of the chemical in the jth environmental medium, equation (10) can be rewritten as:
then in the optimization process, the jacobian vector (derivative of the vector form) of the objective function to the parameter vector Θ is:
when the model uncertainty is highly concentrated on the chemical concentration in the jth environmental medium, it appears as
A large value and/or
Stable, wherein unstable means
Is highly sensitive to theta, and the value of the sensitivity is greatly changed along with slight change of theta.
(a) if
The numerical value is very large
In the optimization process, the optimization direction of the objective function is always optimized along the direction in which the first term in equation (12) is reduced, and important deviations that may occur to other environment media are ignored, in other words, even though the value of the parameter Θ already causes the model to have a large and unreasonable "simulation" result to other environment media, the objective function only adjusts the parameter Θ according to the direction dominated by the first term (concentration in the ith environment medium), so that serious deviations of the rating parameter occur.
If (II) is
Instability of the film
In the optimization process, the value of the objective function is difficult to calculate the optimization direction near a certain value of the parameter Θ, and in this case, the general optimization algorithm gradually decreases the optimization step size of the parameter Θ to try to find a good optimization direction. While too short an optimization step means that it takes a long time for the optimization to get the result, and that dropping the optimizer will halt the optimization process and not get a reasonable value for the parameter Θ.
Therefore, such highly concentrated uncertainty can cause inefficient parameter calibration of the entire model, and even the calibration results deviate significantly from the normal value range, thereby reducing the simulation accuracy of the final model.
The present invention seeks to reduce the uncertainty in the high concentration by optimizing the computation order of the process simulation for the presence of a net source medium or a net sink medium.
(3) Identification of net source and sink media in chemical environmental system exposure models
According to the analysis in the error propagation analysis of the above 1) multi-medium multi-process discretization calculation, an environment medium with high chemical substance concentration in an environment system, an environment medium mainly represented as a net source medium or a net sink medium should be identified, and an optimized calculation sequence scheme is formed under the principle of 'avoiding high uncertainty concentration'. In chemical environmental system exposure models, the spatial unit environmental medium that directly receives the blowdown tends to be high in chemical concentration and characterized by a "net sink"; when obvious chemical substance migration occurs in a short time along with the weather dynamics process, the environmental medium where the 'source' is located may be characterized as a 'net source', and the situation is often accompanied with the process of the precipitation process, such as the soil (source) accompanied by the formation of surface runoff of precipitation → the corresponding river reach (sink), the atmosphere (source) accompanied by the precipitation → the wet sedimentation process of the corresponding surface form element, and the like. Based on an understanding of the magnitude of the chemical migration conversion rate in environmental systems, the processes that may have a "net source/net sink" characteristic during migration between the primary environmental media are listed in table 1 as follows:
TABLE 1 Process between Primary environmental media and its Net Source/Net sink like characteristics
Each matrix cell in the table represents the migration flux from source (column) to sink (row), with the migration process being labeled row by row. For example, from "soil" to "soil" includes two processes, one is the discharge of chemical substances from soil reception society to soil (discharge of receiving sewage), and the other is the degradation of chemical substances in soil (the degradation is the migration of chemical substances out of the system with soil as a source); for another example, the process from the river reach to the river reach includes four processes, one is that the river reach receives chemical substance discharge (sewage discharge) from the society to the river reach, the other is that the river reach receives chemical substances from an upstream river reach (the upstream river reach of a pollution zone immediately adjacent to the polluted river reach is used as a source, the third is that a redundant river reach is arranged at the downstream of the pollution zone or is used as a sink as a water body of a reservoir lake), and the fourth is that the chemical substances in the river reach are degraded (the river reach is used as a source, and the degradation is migration (to the outside of the system)).
The word "source" in parentheses after each process in table 1 means: if the process exists, the 'source' of the process is possibly caused to have the characteristics of a net source medium, and the 'source' is mainly characterized by emigration after the processes contained in the 'source' medium are comprehensively considered; similarly, the term "sink" in parentheses after each procedure in table 1 means: if the process exists, the process is likely to have the characteristics of a net sink medium, and the sink medium is mainly characterized by immigration after the processes contained in the sink medium are comprehensively considered.
From Table 1, a logical diagram is designed that identifies an ambient medium as a net sink medium or a net source medium, as shown in FIGS. 1-3. FIG. 1 is logic for identifying the atmosphere as a net sink medium or a net source medium in an environmental system chemical exposure simulation. And monitoring whether the sub-watershed has chemical substance point source emission or intensive population consumption emission, and monitoring whether the sub-watershed has obvious precipitation with precipitation amount enough to fall on the ground, which is also called effective precipitation. If an atmospheric emission or dense population emission of chemicals exists for a sub-basin, the atmosphere corresponding to that sub-basin may be identified as a net sink medium. If there is no point source emission or dense population consumption emission, but there is significant precipitation, the atmosphere corresponding to that sub-basin may be identified as net source media. If there is no emission and no significant precipitation, the calculation order temporarily does not have to be optimized. FIG. 2 is logic for identifying soil (land) as a net sink medium or a net source medium in an environmental system chemical exposure simulation. And monitoring whether the soil in the basic hydrological unit is discharged by a chemical substance point source, and monitoring whether the surface runoff is obviously precipitated and formed. The soil of the basic hydrological unit may be identified as a net sink medium if there is a discharge of chemicals in the soil. If there is no point source discharge, but there is significant precipitation that forms surface runoff, the soil of the basic hydrological unit may be identified as a net source medium. If there is no emission and no significant precipitation, the calculation order temporarily does not have to be optimized. Fig. 3 is an identification logic of a river reach water body as a net sink medium or a net source medium in an environmental system chemical exposure simulation. Monitoring for the presence of chemical discharge to the river reach, e.g. discharge of wastewater, sewage from a wastewater or sewage plant to the river reach; monitoring whether obvious precipitation exists and surface runoff is formed; and judging whether the river reach with discharge is input into a redundant river reach or a reservoir. If there is a discharge of chemicals to the river reach, the river reach may be identified as a net sink medium. If there is no discharge to a river segment, but there is significant precipitation that can form surface runoff, the river segment may be identified as a net sink medium. A river segment may be identified as net source media if there is no discharge to the segment, no significant precipitation, but the segment belongs to a lengthy segment or reservoir.
(4) Computing strategy for net source medium and net sink medium in chemical substance environmental system exposure model
(ii) net source medium chemical concentration dependent calculation strategy
When calculating the processes in sequence, the chemical substances in the net source medium will generally decrease (migrate out) step by step, and then according to the principle that uncertainty is not concentrated, the flux with small value in the flux migrated from the source should be calculated preferentially, and the flux migrated from the source should be calculated in sequence from small to large. When the net source medium also includes the migration flux of the chemical substance, the migration flux should be calculated sequentially from the large to the small of the flux migrating into the source first, and then the migration flux should be calculated sequentially from the small to the large of the flux migrating from the source.
(II) calculation strategy related to chemical concentration in net sink medium
When calculating the processes in sequence, the processes in which the chemical substances in the net sink medium gradually rise (migrate in), then according to the principle of uncertainty decentralization, the fluxes with large numerical values in the fluxes migrating to the sink should be calculated preferentially, and the fluxes migrating to the sink are calculated sequentially from large to small. When the net sink medium also comprises the outgoing flux of the chemical substance, the outgoing flux should be calculated first in order of the outgoing flux from the sink from small to large, and then the incoming flux should be calculated in order of the incoming flux to the sink from large to small.
And (III) when the migration-in and migration-out of the environmental medium are relatively balanced, namely no net sink medium or net source medium exists, calculation sequence optimization does not need to be carried out.
(5) Optimal calculation sequence of atmosphere module, soil module and water body module in chemical substance environment system exposure model
According to the above analysis and calculation strategy, the preferred embodiment of the invention respectively gives the optimal calculation sequence for the case of the net sink medium and the case of the net source medium for the atmosphere module, the soil module (also called land module) and the water body module (also called river module) in the chemical substance environmental system exposure model.
Fig. 4 and 5 respectively show a calculation sequence scheme after optimization of the main process of the atmosphere module in daily discretization calculation in the environmental system chemical substance exposure simulation model according to the preferred embodiment of the invention. In the case where the atmosphere is identified as a net sink medium, as shown in fig. 4, the atmosphere module in the chemical substance environmental system exposure simulation model coupled with the hydrological process calculates each process in the following order: the method comprises the following steps of chemical substance emission to the atmosphere, atmospheric wet sedimentation, atmospheric particulate matter dry sedimentation, atmospheric vegetation migration, atmospheric soil migration, atmospheric water migration, atmospheric degradation and atmospheric generation. In the case where the atmosphere is identified as a net source medium, as shown in fig. 5, the atmosphere module in the chemical substance environment system exposure simulation model coupled with the hydrological process calculates each process in the following order: atmospheric formation, atmospheric degradation, atmospheric water migration, atmospheric soil migration, atmospheric vegetation migration, atmospheric particulate dry settlement, and atmospheric wet settlement.
Fig. 6 and 7 respectively show a calculation sequence scheme after optimization of main processes of the soil module in daily discretization calculation in the environmental system chemical substance exposure simulation model according to the preferred embodiment of the invention. In the case where soil is identified as a net sink medium, as shown in fig. 6, the soil modules in the chemical-environmental-system exposure simulation model coupled with the hydrological process are calculated in the following order: chemical discharge to soil, surface runoff migration, seepage and interflow migration, degradation in soil, atmospheric soil migration, atmospheric particulate matter dry sedimentation, atmospheric wet sedimentation, and chemical migration in fallen leaves to soil. In the case where soil is identified as a net source medium, as shown in fig. 7, the soil modules in the chemical environment system exposure simulation model coupled with the hydrological process are calculated in the following order: chemical substances in the fallen leaves migrate to the soil, atmospheric wet sedimentation, atmospheric particulate dry sedimentation, atmospheric soil migration, degradation in the soil, seepage and interflow migration, and surface runoff migration.
Fig. 8 and 9 respectively show a calculation sequence scheme after optimization of main processes of the water body module in daily discretization calculation in the environmental system chemical substance exposure simulation model according to the preferred embodiment of the invention. In the case of identifying a river course as a net sink medium, the water modules in the chemical environment system exposure simulation model coupled with the hydrological process as shown in fig. 8 are calculated in the following order: chemical substances in a water body are discharged, river section suspended solid is settled, the river water is degraded, the river water and bottom mud are diffused and migrated, the river section bottom mud is resuspended, atmospheric water surface is migrated, atmospheric particulate matter is settled in a dry mode, atmospheric wet settlement is carried out, interflow migration is carried out to a river, and surface runoff migration is carried out to the river. In the case of identifying a river reach as a net source medium, as shown in fig. 9, the water body modules in the chemical substance environment system exposure simulation model of the coupled hydrographic process are calculated in the following order: surface runoff migrates into a river, interflow migrates into a river, atmospheric wet sedimentation, atmospheric particulate matter dry sedimentation, atmospheric water surface migration, river section suspended solid sedimentation, degradation in river water, and diffusion migration of river water and sediment.
Examples of the invention
1. Research region selection
The drainage basin is located in the east of Changsha city in Hunan, and is intersected with the Jiangxi province, and the area of the drainage basin is about 1990 square kilometers, as shown in figures 10 and 11. The area is obviously affected by global warming and shows that extreme weather events are increased, precipitation is abnormal in flood season and drought and waterlogging are frequent. The upstream drainage basin of the Liuyang river belongs to subtropical monsoon humid climate, the average temperature in many years is 17.5 ℃, the average precipitation in many years is 1550mm, and the precipitation is mainly concentrated in 3-7 months, which accounts for about 65% of the total precipitation in all years. The river basin is mainly divided into a brook river basin and a brook river basin, and the two rivers meet at the position of double river mouths. In this example, the total xy concentration in different soil layers of the No. 44 sub-basin, the dissolved xy concentration in the river reach of the No. 44 sub-basin, and the xy concentration in the atmosphere of the No. 44 sub-basin were calculated, respectively.
2. Inputting data
The model constructed by the simulation method of the invention needs data such as a research area DEM, land cover, soil classification, meteorological hydrology and the like, and specific data parameters are shown in Table 2. The soil classification data is from the latest data of Nanjing soil institute, the land utilization data is from the latest data, the weather station data is from a Chinese meteorological science data sharing service network, the rainfall station data and the hydrological station data are from the Hunan hydrological Bureau, and the reservoir data is obtained by field investigation. Of these data, the data of the weather station, the rainfall station, and the hydrological station are day by day from 1/month in 2008 to 12/month in 2016 and 31/day.
Table 2 data required for liuyang river upwash modeling
2) Target chemical property data
The chemical of interest for this test is, for example, an ortho-xylene based substance (denoted OXY), which is volatile to characterize its simulated effect in atmospheric concentration. The design attribute data of OXY is shown in table 3.
TABLE 3 target chemical Property data
3. Results of operation and simulation
This example is based on the SWAT (soil and Water Association tool) model and is improved with reference to the simulation method as analyzed above. The time sequence diagram of the chemical substance soil behavior is simulated by using the improved model based on the environmental medium identification method and the calculation sequence optimization method, and the calculation sequence optimization method in the migration process in the simulation of the chemical substance environmental system behavior is verified.
This example simulates the concentration variations in the soil, river reach and atmosphere in the area of investigation. The concentration of one of the sub-basins (sub-basin No. 44) is shown, and the result is shown in FIG. 12. The first to third plots in fig. 12 are the change in precipitation, air temperature and wind speed for 12 consecutive months in 2016 of the study area, and the fourth to sixth plots are the time charts of the total state concentration of OXY in soil, the concentration in river and the concentration in atmosphere for the time period, respectively. The simulation result shows that the calculation of each calculation module according to the optimized calculation sequence of the invention is adopted, the concentration change of chemical substances in HRU soil and each river reach is gradual, the frequency of the sudden diurnal concentration change with almost mutation is obviously reduced, the concentration change of the river reach before and after the precipitation process is more consistent with the rationale, and the reliability of the chemical substance environment system exposure model in the coupling hydrological process is improved. In addition, in the aspects of calculated amount and calculation speed, for the same parameter adjustment amount, the simulated model for optimizing the calculation sequence is adopted, and compared with the model for blindly setting the calculation sequence, the calibration time can be saved by at least 20%, so that the operation efficiency and the usability of the model are obviously improved.
It should be understood that the above-mentioned embodiments of the present invention are only examples for clearly illustrating the present invention, and are not intended to limit the embodiments of the present invention, and it will be obvious to those skilled in the art that other variations or modifications may be made on the basis of the above description, and all embodiments may not be exhaustive, and all obvious variations or modifications belonging to the technical solutions of the present invention are within the scope of the present invention.
Claims (10)
1. A migration process calculation sequence optimization method in chemical substance environment system behavior simulation is characterized by comprising the following steps
Judging whether chemical substance emission exists or not, if so, identifying the environmental medium where the emission exists as a net sink medium, and optimizing the calculation sequence of the chemical substance concentration in each environmental medium in the chemical substance environmental system exposure simulation model coupled with the hydrological process;
judging whether effective precipitation exists, if so, identifying the environment medium as a net source medium or a net sink medium according to the migration characteristics of the chemical substances in the environment medium, and optimizing the calculation sequence of the concentration of the chemical substances in each environment medium in the chemical substance environment system exposure simulation model coupled with the hydrological process;
wherein the strategy for optimizing comprises
For the net source medium, sequentially calculating the fluxes of the chemical substances from the net source medium from small to large;
for a net sink medium, calculations are performed in order of increasing flux of chemical species migrating into the net sink medium.
2. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 1,
if the net source medium comprises migration flux, sequentially calculating the migration flux according to the sequence of the flux of the chemical substances migrating into the net source medium from large to small, and then calculating the migration flux;
if the net sink medium comprises the emigration flux, the emigration flux is calculated according to the order of the emigration flux of the chemical substances from the net sink medium from small to large, and then the emigration flux is calculated.
3. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 1, wherein the identification of net source medium and net sink medium comprises
If the sub-basin has atmospheric emissions or dense population emissions of chemicals, identifying the atmosphere corresponding to the sub-basin as a net sink medium;
in the absence of atmospheric emissions or densely populated emissions of chemicals and the presence of significant precipitation for a sub-basin, the atmosphere corresponding to that sub-basin is identified as net source media.
4. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 3,
in the case where the atmosphere is identified as a net sink medium, the atmosphere modules in the chemical-environmental-system-exposure simulation model coupled with the hydrological process are calculated in the following order: chemical substances discharged to the atmosphere, wet sedimentation of the atmosphere, dry sedimentation of atmospheric particles, migration of atmospheric vegetation, migration of atmospheric soil, migration of atmospheric water, degradation in the atmosphere and generation in the atmosphere; or
In the case of identifying the atmosphere as a net source medium, the atmosphere module in the chemical substance environmental system exposure simulation model coupled with the hydrological process is calculated in the following order: atmospheric formation, atmospheric degradation, atmospheric water migration, atmospheric soil migration, atmospheric vegetation migration, atmospheric particulate dry settlement, and atmospheric wet settlement.
5. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 1, wherein the identification of net source medium and net sink medium comprises
Identifying soil in the basic hydrological cell as a net sink medium if there is a discharge of chemicals to the soil in the basic hydrological cell;
the soil in the basic hydrological cell is identified as a net source medium in the absence of discharge of chemicals to the soil and effective precipitation to form surface runoff.
6. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 5,
in the case where soil is identified as a net sink medium, the soil modules in the chemical-environmental-system-exposure simulation model of the coupled hydrographic process are calculated in the following order: chemical discharge to soil, surface runoff migration, seepage and interflow migration, degradation in soil, atmospheric soil migration, atmospheric particulate dry settlement, atmospheric wet settlement, and chemical migration in fallen leaves to soil; or
In the case where soil is identified as a net source medium, the soil modules in the chemical environment system exposure simulation model of the coupled hydrographic process are calculated in the following order: chemical substances in the fallen leaves migrate to the soil, atmospheric wet sedimentation, atmospheric particulate dry sedimentation, atmospheric soil migration, degradation in the soil, seepage and interflow migration, and surface runoff migration.
7. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 1, wherein the identification of net source medium and net sink medium comprises
Identifying the river segment as a net sink medium if there is discharge of chemicals to the river segment;
in the absence of discharge to a river reach and where the river reach is a lengthy river reach or reservoir, the river reach is identified as net source media.
8. The migration process computational sequence optimization method in simulation of chemical environment system behavior of claim 1, wherein the identification of net source medium and net sink medium comprises
Identifying the river segment as a net sink medium if there is discharge of chemicals to the river segment;
identifying a river segment as a net sink medium in the absence of discharge to the segment and in the event that significant precipitation forms surface runoff;
in the absence of discharge to a river segment, no precipitation, and the river segment belonging to a lengthy river segment or reservoir, the river segment is identified as net source media.
9. The migration process calculation order optimization method in simulation of chemical substance environment system behavior according to claim 7 or 8,
in the case of identifying a river reach as a net sink medium, the water modules in the chemical environment system exposure simulation model of the coupled hydrological process are calculated in the following order: chemical substances in a water body are discharged, river section suspended solid is settled, the river water is degraded, the river water and bottom mud are diffused and migrated, the river section bottom mud is resuspended, atmospheric water surface migration, atmospheric particulate matter is dry settled, atmospheric wet settled, interflow migration is carried out to a river, and surface runoff is migrated to the river; or
In the case of identifying a river reach as a net source medium, the water modules in the chemical environment system exposure simulation model of the coupled hydrological process are calculated in the following order: surface runoff migrates into a river, interflow migrates into a river, atmospheric wet sedimentation, atmospheric particulate matter dry sedimentation, atmospheric water surface migration, river section suspended solid sedimentation, degradation in river water, and diffusion migration of river water and sediment.
10. The method of optimizing a migration process calculation sequence in a simulation of chemical environment system behavior of claim 1, wherein modules in the chemical environment system exposure simulation model coupled with the hydrological process are discretized in daily step size.
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