CN114611361A - Atmospheric pollutant chemical rapid tracing method based on numerical model - Google Patents
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Abstract
The invention discloses an atmospheric pollutant chemical fast tracing method based on a numerical mode, which is characterized in that historical reproduction of a meteorological field or prediction of a future meteorological field is carried out based on a WRF meteorological numerical mode, a meteorological field result file in an NC format and an atmospheric pollutant discharge rate file based on the NC format are generated, and in the discharge rate file, source marking is carried out on names of various primary atmospheric pollutants discharged by a concerned discharge area and industry; correspondingly marking the meteorological field file and the marked atmospheric pollutant emission rate file and the secondary atmospheric pollutants to generate corresponding marked species, and inputting a tracing function air quality mode based on a tracing chemical algorithm model; the air quality mode program calculates the concentration of the graded species and the concentration of the coupled species in each atmospheric physicochemical process, so that the concentration of all atmospheric pollutants distributed in each source species can be obtained, and the source contribution of each pollutant can be finally obtained.
Description
Technical Field
The invention belongs to the technical field of atmospheric pollutant traceability, and particularly relates to a numerical mode-based atmospheric pollutant chemical rapid traceability method.
Background
Because the atmospheric environmental pollution is serious at present, the cause contribution is more complex, the contribution degrees of atmospheric pollutants from different sources need to be clearly distinguished to achieve the effect of accurate control, and an air quality model only calculating the total concentration of various pollutants cannot play a role in identifying various pollution sources, so a source analysis calculation function is needed. On the other hand, the existing mainstream air quality model algorithms with the traceability function are insufficient, for example, the species of the PSAT functional algorithm based on CAMx is too simplified, the mechanism is lack of wide verification, and the cause and phenomenon of the complex atmospheric chemical reaction are difficult to explain; the CMAQ-based ISAM tracing module has the defects of low calculation speed, incapability of tracing secondary organic gas solution and current PM2.5The proportion of Secondary Organic Aerosol (SOA) in the gas-liquid separation process is rising year by year, and the defects of complex chlorine chemical processes and the like are overcome; in addition, the species of the existing air quality model traceability module is built-in, that is, chemical species and families are defined by developers in advance, and it is difficult to add chemical species families which are interested by users according to different requirements, such as some localized special atmospheric pollutants and toxic substances. In the air quality model, different atmospheric physicochemical processes are calculated respectively and mainly divided into a horizontal/vertical transmission process, a liquid phase chemical process, a gas phase chemical process and an aerosol process, wherein the calculation of the gas phase chemical process is the most time-consuming, and the time accounts for about 60 percent, because pollutants and secondary products emitted by different pollution sources are very complex. For the secondary development of the CMAQ traceability function, the transmission, liquid phase chemistry and aerosol process can be directly subjected to traceability calculation or only needs simple source distribution process modification, however, for the meteorological chemistry, due to the complexity of the meteorological chemistry and the generation of a large number of secondary species, the direct source distribution calculation is difficult to be carried out. Therefore, the chemical algorithm can be classified according to the problems to be solvedThe traceability calculation of the study family is convenient for the user to add various new species and families.
According to the invention, an EBI (European back heated Iterative, also called hidden Euler Iterative method) gas-phase chemical traceability algorithm of a determinant source marker species based on a CMAQ mode framework is developed in advance, and compared with a traceability CMAQ based on a GEAR algorithm (a standard algorithm of mode chemical solving, the speed is slow, but the accuracy is recognized in the industry and is often used for new algorithm result validation), the calculation speed is improved while the accuracy is ensured; in the calculation, various types of chemical reactions with active label species are listed, e.g. NO2The reaction of the unlabeled and source-labeled nitrogen species is:
for double-labeled reactant reactions, the two reactants are calculated separately, for example:
the current disadvantages of this approach are: (1) for systems with more source labels, such as labeling 100 sources at a time, the total reaction number is enlarged by nearly 100 times, so that the chemical solution is greatly slowed down, because solutions for all individual species are required to converge; if the tracing calculation combining the pollutant source contribution and the primary and secondary pollutant aging is carried out, the time consumption degree is geometrically increased; (2) if the initial concentration of some species is small and the chemical reaction rate is fast, many iterations are needed to achieve result convergence, so that the time consumption is obviously increased and the efficiency is reduced; (3) for complex SOA traceability calculation, the calculation speed is greatly influenced due to more substance types; (4) the tracing quantity of the mode program codes is fixed, if more pollution sources need to be calculated, the mechanism file and the source code file for designing the chemical reaction need to be modified and recompiled, the operation is difficult for a common user, and the respective calculation is more time-consuming; on the other hand, when the number of required sources is less than the number of built-in sources, a large number of invalid calculations are caused, thereby wasting time and increasing time consumption.
Disclosure of Invention
The invention aims to provide a numerical mode-based atmospheric pollutant chemical rapid tracing method, which can effectively solve the problems in the background technology and has extremely high use value.
The purpose of the invention is realized as follows: a chemical rapid tracing method for atmospheric pollutants based on a numerical model comprises the following steps:
the method comprises the following steps: historical reproduction or future meteorological field forecast of the meteorological field is carried out based on a WRF meteorological numerical mode, and a meteorological field result file in an NC format is generated, wherein the meteorological field result file comprises rheumatism temperature and pressure and other detailed parameters;
step two: generating an atmospheric pollutant emission rate file based on an NC format, and carrying out source marking on names of various primary atmospheric pollutants emitted by concerned emission areas and industries in the emission rate file;
step three: inputting the meteorological field file and the marked atmospheric pollutant discharge rate file into a tracing function air quality mode based on a tracing chemical algorithm model, and generating corresponding marked species for the secondary atmospheric pollutants which are not contained in the step two by using the same method; the air quality mode program calculates the concentration of the graded species and the concentration of the coupled species in each atmospheric physicochemical process, so that the concentration of all atmospheric pollutants distributed in each source species can be obtained, and the source contribution of each pollutant can be finally obtained.
The marking method in the second step and the third step comprises the following steps: in the emission rate file and air quality model calculations, the source-tagged atmospheric pollutants are named after their species chemical suffix "_ X", e.g., NO _ X1 represents NO species generated by emission source 1; in performing the time-tracing calculation, the time-stamped species are named with the suffix "T", e.g., NO _ X1T1 represents the substance of NO produced by emission source 1 after the first time step.
The traceability chemical algorithm model in the third step is as follows:
and solving the component concentration of the next integration step by using a reverse Euler iteration method, wherein for a certain atmospheric pollutant component i, the differential form and the finite difference form are respectively as follows:
in the formula: ciIs the concentration of component i, PiRepresents the overall rate of i species production, Li' is the intrinsic consumption rate, Δ t is the integration time step; the method for obtaining the total concentration of each conventional pollutant by the Euler reverse iterative algorithm is adopted;
for the atmospheric pollutant i from the pollution source s, the reason is
In the same way, the following results can be obtained:
since the generation rates of the pollutants of different sources are different and the consumption rates thereof are the same, if the generation rate P of each pollutant i of each source s is obtainedi,sThen, the concentration of each pollutant generated by each emission source can be calculated, and for the total concentration of the pollutant i, the chemical reaction rates are added to obtain PiFurther calculating the formula (2); wherein for a substance i produced by a source s, the total production rate is the sum of the rates at which each type of precursor produces that substance:
in the formula: p'i,k,sThe rate of the precursor k to generate the substance i in the source s is equal to the product of the total conversion rate of k → i and the ratio of the substance concentration in the source s;
the combination of formula (3) and formula (4) gives:
equation (5) is a general formula for calculating the concentration of contaminant i at the next time step active s-tag.
In the mode calculation, the concentration of the graded family pollutants has the second dependence relationship, so that the graded solution can be carried out, namely, each species is divided into 1 to n grades according to the sequence of precursor and product of each species participating in the graded reaction, the solution sequence is to firstly obtain each source concentration of the 1-grade graded pollutants, and as no generation item P exists, for the concentration C of the 1-grade species, the concentration C of the 1-grade species1The calculation of the respective source concentrations of (a) is simplified as:
after the concentration of each source of the class-1 species is obtained, the generation rate P term of the class-1 species to the class-2 species is determined according to the concentration of the class-1 species, and the concentration C of the class-2 species in each source is obtained according to the formula (5)2：
And so on, until the source concentration of the nth-grade species is obtained by the concentration of each graded species smaller than the nth grade:
in the mode calculation, the concentrations of the coupled family pollutants are interdependent, the species are mutually reactive precursors and products, and a coupled solution is used for the precursor and the product; concentration C of component i in s-source for species in coupled species θθi,sThe finishing formula (5) can give:
in the formula: j represents an in-group species coupled with the species i in the theta group, k represents an out-of-group species, and the source concentration of the out-of-group species is obtained by the formulas (6), (7) and (8);
for the contamination source s, the concentration of species within the θ -coupled family is determined by the matrix:
where [ A ] is a two-dimensional N × N matrix, b is an N-dimensional vector, and N is the number of species in the family:
since the total concentration of each component in the previous step is obtained by the EBI method, and when the concentrations of all the exo-species k, the intrinsic consumption rate L' of each species, and the inter-species generation rate P are obtained by the program calculation, the concentration of the theta concentration coupled species at the theta source s can be solved according to the following formula:
the invention has the following beneficial effects:
firstly, the invention can carry out tracing calculation of various chemical families, is convenient for a user to add various new species and families by himself, and the user can conveniently self-define the chemical families to be traced, but not can carry out calculation only according to the given component families like other technical schemes, for example, if mercury substances are traced in later period, mercury species can be conveniently added into an input file by himself, but not be deeply modified like other programs in internal source codes.
Secondly, compared with other programs, the invention can trace back double-labeled components, such as a nitrogen family and a chlorine family which can form a double-labeled compound, so that the source analysis calculation is difficult to carry out, and the invention can carry out calculation on the double-labeled compound, thereby obtaining a more accurate source analysis result.
Thirdly, the time tracing of the specific pollution source can be carried out, so that the aging process result of the pollutants discharged by the specific pollution source in the air in time is obtained, the air pollution can be conveniently and accurately treated, and the time tracing option can be conveniently set in the operation script by a user.
Fourthly, the core of the method is a source tracing algorithm model designed based on the optimized super EBI source analytical chemistry solving algorithm, the operation speed is greatly improved, and the advantage is more obvious especially for the condition of large source number.
Drawings
FIG. 1 is a schematic view of the flow structure of the present invention.
FIG. 2 is a check chart of the algorithm results of the present invention.
FIG. 3 is a graph of the time consumption comparison for a Dell 7810 based workstation (2xE5-2660-v4 CPUs,28/56 cores/threads, 256G DDR4 RAM).
Detailed Description
The embodiments of the present invention will be further described with reference to the accompanying drawings.
Example 1
As shown in the attached figure 1, historical reappearance or future meteorological field forecast of the meteorological field is carried out based on a WRF meteorological numerical mode, and a meteorological field result file in an NC format is generated, wherein the meteorological field result file comprises rheumatism temperature and pressure and other detailed parameters;
step two: generating an atmospheric pollutant emission rate file based on an NC format, and carrying out source marking on names of various primary atmospheric pollutants emitted by concerned emission areas and industries in the emission rate file;
step three: inputting the meteorological field file and the marked atmospheric pollutant discharge rate file into a tracing function air quality mode based on a tracing chemical algorithm model, and generating corresponding marked species for the secondary atmospheric pollutants which are not contained in the step two by using the same method; the air quality mode program calculates the concentration of the graded species and the concentration of the coupled species in each atmospheric physicochemical process, so that the concentration of all atmospheric pollutants distributed in each source species can be obtained, and the source contribution of each pollutant can be finally obtained.
The marking method in the second step and the third step comprises the following steps: in the emission rate file and air quality model calculations, the source-tagged atmospheric pollutants are named after their species chemical suffix "_ X", e.g., NO _ X1 represents NO species generated by emission source 1; in performing the time-tracing calculation, the time-stamped species are named with the suffix "T", e.g., NO _ X1T1 represents the substance of NO produced by emission source 1 after the first time step.
The marking method in the second step and the third step comprises the following steps: in emission rate documentation and air quality mode calculations, source-tagged atmospheric pollutants are named after their species chemical suffix "_ X", for example: NO _ X1 represents NO species generated by emission source 1, NO _ X2 represents NO species generated by emission source 2, and so on; in performing time-traceable calculations, time-stamped species are named with the suffix "T", for example: NO _ X1T1 represents the species generated by emission source 1 after the first time step, NO _ X1T2 represents the species generated by emission source 1 after the 2 nd time step, and so on.
The traceability chemical algorithm model in the third step is as follows:
and solving the component concentration of the next integration step by using a reverse Euler iteration method, wherein for a certain atmospheric pollutant component i, the differential form and the finite difference form are respectively as follows:
in the formula: ciIs the concentration of component i, PiRepresents the overall rate of i species production, Li' is the intrinsic consumption rate, Δ t is the integration time step; the method for obtaining the total concentration of each conventional pollutant by the Euler reverse iterative algorithm is adopted;
for the atmospheric pollutant i from the pollution source s, the reason is
In the same way, the following steps (2) can be obtained:
since the generation rates of the pollutants of different sources are different and the consumption rates thereof are the same, if the generation rate P of each pollutant i of each source s is obtainedi,sThen, the concentration of each pollutant generated by each emission source can be calculated, and for the total concentration of the pollutant i, the chemical reaction rates are added to obtain PiFurther calculating the formula (2); wherein for a substance i produced by a source s, the total production rate is the sum of the rates at which each type of precursor produces that substance:
in the formula: p'i,k,sThe rate of the precursor k to generate the substance i in the source s is equal to the product of the total conversion rate of k → i and the ratio of the substance concentration in the source s;
the combination of formula (3) and formula (4) gives:
equation (5) is a general formula for calculating the concentration of contaminant i at the next time step active s-tag.
Hierarchical families refer to families of contaminants which depend on reactions in steps, e.g. SO formation from sulfuric acid2→H2SO4Or the conversion VOC1 → VOC2 → VOC3 … of the VOCs discharged once, and the concentration of the pollutants in the family has the second dependency relationship, so that the stepwise solution can be carried out, namely, the classes are sequenced into 1 to n classes according to the sequence of the precursor and the product of each class participating in the grading reaction, and the VOC1 is 1 class, the VOC2 is 2 class and the like by taking the conversion of the VOCs as an example. The lower level contaminant concentration affects its rate of formation to the upper level, while the upper level concentration does not affect the lower level.
From (5), it can be seen that since L' is obtained by the previous calculation, the core of the problem is shifted to the calculation of the P term.
In the mode calculation, the concentration of the graded family pollutants has the second dependence relationship, so that the graded solution can be carried out, namely, each species is divided into 1 to n grades according to the sequence of precursor and product of each species participating in the graded reaction, the solution sequence is to firstly obtain each source concentration of the 1-grade graded pollutants, and as no generation item P exists, for the concentration C of the 1-grade species, the concentration C of the 1-grade species1The calculation of the respective source concentrations of (a) is simplified as:
after the concentration of each source of the class-1 species is obtained, the generation rate P term of the class-1 species to the class-2 species is determined according to the concentration of the class-1 species, and the concentration C of the class-2 species in each source is obtained according to the formula (5)2：
And so on, until the source concentration of the nth-grade species is obtained by the concentration of each graded species smaller than the nth grade:
however, in chemical processes, there are a large number of species in the family, which are dependent on each other in concentration, and these species are called coupling family for short. Taking nitride family as an example, the concentration of each species is dependent on each other, taking a part of species and reactions as an example:
NO2→NO+O3P NO+O3P→NO2
2NO→NO2+O2
NO3→NO+O2
NO2+O3P→NO3
…
as can be seen from the coupling reaction, the species NO in the nitrogen family2，NO，NO3The concentrations are interdependent, the species are reactive precursors and products, and the coupled family is solved by coupling.
In the mode calculation, the concentrations of the coupled family pollutants are interdependent, the species are mutually reactive precursors and products, and a coupled solution is used for the precursor and the product; concentration C of component i in s-source for species in coupled species θθi,sThe finishing formula (5) can give:
in the formula: j represents an in-group species coupled with the species i in the theta group, k represents an out-of-group species, and the source concentration of the out-of-group species is obtained by the formulas (6), (7) and (8);
for the contamination source s, the concentration of species within the θ -coupled family is determined by the matrix:
wherein [ A ] is a two-dimensional NxN matrix, b is an N-dimensional vector, and N is the number of species in the family:
since the total concentration of each component in the previous step is obtained by the EBI method, and when the concentrations of all the exo-species k, the intrinsic consumption rate L' of each species, and the inter-species generation rate P are obtained by the program calculation, the concentration of the theta concentration coupled species at the theta source s can be solved according to the following formula:
after the CMAQv5.3.1 air quality model is transplanted, the method performs traceability calculation on northern areas of China, compares the accuracy with a reference GEAR traceability algorithm, compares the time-consuming efficiency with the GEAR and the CMAQ-ISAM, and obtains the result as shown in the attached figure 2.
FIG. 2 shows the comparison of the results of the algorithm with the GEAR benchmark algorithm, which are five simulation point locations with different pollution degrees in the simulation area from top to bottom; in the upper graph, the sum and the x are the simulation results of two different marker sources obtained by the algorithm, and the dotted line represents the simulation results of the two marker sources obtained by the GEAR algorithm. As can be seen from the figure, for point locations with different pollution degrees, the result of the invention is basically completely consistent with the GEAR reference result in both the value and the variation trend.
Comparison of time consumption based on Dell 7810 workstation (2xE5-2660-v4 CPUs,28/56 core/thread, 256G DDR4 RAM) under the same chemistry, as shown in FIG. 3.
As can be seen from the attached drawings 2 and 3, the source tracing algorithm not only greatly reduces the time consumption in the aspect of calculation time and has no loss in the aspect of accuracy, is beneficial to deploying a large source analysis system aiming at various pollution sources, and can be used for scenes such as accurate pollution forecast and the like and assisting the accurate management of air pollution in China.
Claims (5)
1. A numerical mode-based atmospheric pollutant chemical rapid tracing method is characterized by comprising the following steps:
the method comprises the following steps: historical reproduction or future meteorological field forecast of the meteorological field is carried out based on a WRF meteorological numerical mode, and a meteorological field result file in an NC format is generated, wherein the meteorological field result file comprises rheumatism temperature and pressure and other detailed parameters;
step two: generating an atmospheric pollutant emission rate file based on an NC format, and carrying out source marking on names of various primary atmospheric pollutants emitted by concerned emission areas and industries in the emission rate file;
step three: inputting the meteorological field file and the marked atmospheric pollutant discharge rate file into a tracing function air quality mode based on a tracing chemical algorithm model, and generating corresponding marked species for the secondary atmospheric pollutants which are not contained in the step two by using the same method; the air quality mode program calculates the concentration of the graded species and the concentration of the coupled species in each atmospheric physicochemical process, so that the concentration of all atmospheric pollutants distributed in each source species can be obtained, and the source contribution of each pollutant can be finally obtained.
2. The atmospheric pollutant chemical rapid tracing method based on numerical model as claimed in claim 1, wherein the marking method in step two and step three is: in the emission rate file and air quality model calculations, the source-tagged atmospheric pollutants are named after their species chemical suffix "_ X", e.g., NO _ X1 represents NO species generated by emission source 1; in performing the time-tracing calculation, the time-stamped species are named with the suffix "T", e.g., NO _ X1T1 represents the substance of NO produced by emission source 1 after the first time step.
3. The atmospheric pollutant chemical rapid tracing method based on numerical model as claimed in claim 1, characterized in that: the traceability chemical algorithm model in the third step is as follows:
and solving the component concentration of the next integration step by using a reverse Euler iteration method, wherein for a certain atmospheric pollutant component i, the differential form and the finite difference form are respectively as follows:
in the formula: ciIs the concentration of component i, PiRepresents the total generation rate of i species, L'iFor intrinsic consumption rate, Δ t is the integration time step; the method for obtaining the total concentration of each conventional pollutant by the Euler reverse iterative algorithm is adopted;
for the atmospheric pollutant i from the pollution source s, the reason is
In the same way, the following results can be obtained:
since the generation rates of the pollutants of different sources are different and the consumption rates of the pollutants are the same, if the generation rate P of each pollutant i of each source s is obtainedi,sThen, the concentration of each pollutant generated by each emission source can be calculated, and for the total concentration of the pollutant i, the chemical reaction rates are added to obtain PiFurther calculating the formula (2); wherein for a substance i produced by a source s, the total production rate is the sum of the rates at which each type of precursor produces that substance:
in the formula: p'i,k,sThe rate of the precursor k to generate the substance i in the source s is equal to the product of the total conversion rate of k → i and the ratio of the substance concentration in the source s;
the combination of formula (3) and formula (4) gives:
equation (5) is a general formula for calculating the concentration of contaminant i at the next time step active s-tag.
4. The atmospheric pollutant chemical rapid tracing method based on numerical model as claimed in claim 1 or 3, characterized in that:
in the mode calculation, the concentration of the graded family pollutants has the second dependence relationship, so that the graded solution can be carried out, namely, each species is divided into 1 to n grades according to the sequence of precursor and product of each species participating in the graded reaction, the solution sequence is to firstly obtain each source concentration of the 1-grade graded pollutants, and as no generation item P exists, for the concentration C of the 1-grade species, the concentration C of the 1-grade species1The calculation of the respective source concentrations of (a) is simplified as:
after the concentration of each source of the class-1 species is obtained, the generation rate P term of the class-1 species to the class-2 species is determined according to the concentration of the class-1 species, and the concentration C of the class-2 species in each source is obtained according to the formula (5)2：
And so on, until the source concentration of the nth-grade species is obtained by the concentration of each graded species smaller than the nth grade:
5. the atmospheric pollutant chemical rapid tracing method based on numerical model as claimed in claim 1 or 3, characterized in that:
in the mode calculation, the concentrations of the coupled family pollutants are interdependent, the species are mutually reactive precursors and products, and a coupled solution is used for the precursor and the product; concentration C of component i in s-source for species in coupled species θθi,sThe finishing formula (5) can give:
in the formula: j represents an in-group species coupled with the species i in the theta group, k represents an out-of-group species, and the source concentration of the out-of-group species is obtained by the formulas (6), (7) and (8);
for the contamination source s, the concentration of species within the θ -coupled family is determined by the matrix:
wherein [ A ] is a two-dimensional NxN matrix, b is an N-dimensional vector, and N is the number of species in the family:
since the total concentration of each component in the previous step is obtained by the EBI method, and when the concentrations of all the exo-species k, the intrinsic consumption rate L' of each species, and the inter-species generation rate P are obtained by the program calculation, the concentration of the theta concentration coupled species at the theta source s can be solved according to the following formula:
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| CN116264105A (en) * | 2022-06-16 | 2023-06-16 | 中国科学院大气物理研究所 | Algorithm suitable for coupling isotope chemical fractionation and atmospheric chemical transmission mode |
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| CN116264105A (en) * | 2022-06-16 | 2023-06-16 | 中国科学院大气物理研究所 | Algorithm suitable for coupling isotope chemical fractionation and atmospheric chemical transmission mode |
| CN116264105B (en) * | 2022-06-16 | 2023-10-03 | 中国科学院大气物理研究所 | Algorithm suitable for coupling isotope chemical fractionation and atmospheric chemical transmission mode |
| CN115938494A (en) * | 2022-11-24 | 2023-04-07 | 中国科学院大气物理研究所 | DCU accelerated calculation method, equipment and storage medium of gas-phase chemical module |
| CN115938494B (en) * | 2022-11-24 | 2024-01-09 | 中国科学院大气物理研究所 | DCU acceleration calculation method, equipment and storage medium of gas phase chemical module |
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