CN109378041B - Measure simulation petroleum molecule coarse graining model and construction method and prediction method thereof - Google Patents
Measure simulation petroleum molecule coarse graining model and construction method and prediction method thereof Download PDFInfo
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Abstract
The invention provides a mesoscale simulation petroleum molecule coarse graining model and a construction method and a prediction method thereof. The construction method comprises the following steps: firstly, obtaining average molecular structures of petroleum samples with different component types, sequentially judging whether the structures contain structures such as fused aromatic ring system atoms, heteroatom ring system atoms, naphthenic ring system atoms, side chain atoms and the like, and replacing by adopting equivalent replacement beads to finally construct a mesoscale simulation petroleum molecule coarse graining model. The prediction method comprises the following steps: obtaining solubility parameters of the replacement beads by molecular dynamics simulation, and obtaining conservative force parameters by associating the Flory-Huggins theory with the dissipative particle dynamics theory; a mesoscale simulated petroleum molecule coarse graining model is utilized, and a dissipation particle dynamics method is combined for simulation to obtain a stable equilibrium state molecular dispersion system structure; the microstructure properties of the petroleum sample are predicted through statistical analysis, and the method has a good prediction effect particularly on the structural properties which are difficult to observe.
Description
Technical Field
The invention belongs to the field of petroleum processing, and particularly relates to a mesoscale simulated petroleum molecule coarse graining model and a construction method and a prediction method thereof.
Background
The colloidal dispersion system on the microscopic scale of petroleum has important significance in the processes of petroleum exploitation, storage and transportation and processing, and is also a key factor influencing the stability of petroleum products. Petroleum is a complex mixture composed of various hydrocarbon compounds and non-hydrocarbon compounds, and the macroscopic stability of the petroleum is the comprehensive expression of molecular aggregation behavior on the molecular level and is closely related to the chemical composition and relative content of the petroleum.
The molecular composition of a petroleum system is complex and difficult to measure, and structural properties on a plurality of micro-molecular levels cannot be obtained through experiments, so that the microstructure of the petroleum system needs to be researched by adopting a molecular simulation means. The traditional molecular simulation method such as molecular dynamics has accurate simulation result but small scale, and can not complete the calculation of molecular motion behavior of a huge petroleum molecular system, so that a dissipative particle dynamics method on mesoscopic scale is needed to simulate the petroleum system. Even so, currently, a suitable method for establishing a medium-scale coarse-grained model of petroleum molecules is still lacked, and cannot be linked with a composition model in molecular management.
Disclosure of Invention
In order to solve the problems, the invention aims to provide a method for constructing a mesoscale simulation petroleum molecule coarse graining model; the invention also aims to provide a mesoscale simulation petroleum molecule coarse graining model constructed by the construction method; it is also an object of the present invention to provide a method for predicting microstructural properties of petroleum molecules.
The purpose of the invention is realized by the following technical means:
on one hand, the invention provides a construction method of a mesoscale simulation petroleum molecule coarse graining model, which comprises the following steps:
acquiring average molecular structures of petroleum samples with different component types;
judging whether the average molecular structure of the petroleum sample contains a six-membered aromatic ring structure, if so, positioning the six-membered aromatic ring structure in the center of the condensed aromatic structure, and replacing the six-membered aromatic ring structure with an equivalent replacement bead; if not, judging whether a heteroatom structure is contained;
judging whether the average molecular structure of the petroleum sample contains a binary aromatic ring structure and a quaternary aromatic ring structure, if so, dividing a four-membered ring structure fragment and a binary ring structure fragment at intervals around a replacement bead of a six-membered aromatic ring structure, replacing the quaternary ring structure and the binary ring structure with an equivalent replacement bead, and then judging whether the average molecular structure of the petroleum sample contains a heteroatom structure; if not, directly judging whether the structure contains a heteroatom structure;
step four, carrying out the step two or the step three, judging whether the average molecular structure of the petroleum sample contains a heteroatom structure, if so, replacing the heteroatom structure by adopting equivalent replacement beads, and judging whether the average molecular structure contains a naphthenic ring structure; if not, directly judging whether the naphthenic ring structure is contained;
step five, carrying out step four, judging whether the average molecular structure of the petroleum sample contains a naphthenic ring structure, if so, replacing the naphthenic ring structure by adopting equivalent replacement beads, and then replacing the side chain structure by adopting equivalent replacement beads with side chain structures; if not, directly adopting equivalent replacement beads of the side chain structure to replace the side chain structure, and obtaining the medium-scale simulation petroleum molecule coarse graining model.
In the above construction method, preferably, the replacement beads include aromatic ring beads, cycloalkane ring beads, heteroatom beads, and side chain beads;
the aromatic ring beads include six-membered aromatic ring beads (A6 beads), four-membered aromatic ring beads (A4 beads), and two-membered aromatic ring beads (A2 beads);
the cycloalkane ring beads include six-membered cycloalkane ring beads (N6 beads), five-membered cycloalkane ring beads (N5 beads), quaternary cycloalkane ring beads (N4 beads), ternary cycloalkane ring beads (N3 beads), and binary cycloalkane ring beads (N2 beads);
the heteroatom beads include sulfur heteroatom-containing beads (S beads), oxygen heteroatom-containing beads (O beads), nitrogen heteroatom six-membered ring beads (NI6 beads), and nitrogen heteroatom five-membered ring beads (NI5 beads);
the side chain beads include side chain two consecutive carbon atom beads (R2 beads) and side chain three consecutive carbon atom beads (R3 beads).
In the method of the present invention, the assignment and replacement processes of replacement beads are respectively in the following order: replacing a fused aromatic ring system atom, replacing a heteroatom ring system atom, replacing a cycloalkane ring system atom, and replacing a side chain atom;
replacement of the fused aromatic ring system atoms is locking the a6 beads at the center of the fused aromatic ring system, and then replacing the a4 and a2 beads at intervals therearound;
the replacement of the heteroatom ring system atom is to replace the heteroatom to be a heteroatom bead on the basis of the constructed coarse grained structure of the condensed aromatic ring system;
the replacement of the ring system atoms of the naphthenic rings is to replace different segments of the naphthenic ring systems containing carbon atoms to corresponding beads of the naphthenic rings on the basis of the constructed coarse grained structure of the condensed aromatic ring systems containing heteroatoms;
the replacement of the side chain atom is to replace different side chain fragments containing carbon atoms to corresponding side chain beads on the basis of the constructed coarse grained structure of the condensed aromatic ring system containing the heteroatom and the naphthenic ring atom.
In the above construction method, preferably, the specific method for obtaining the average molecular structure of the petroleum samples of different types is as follows:
determining the element content in the petroleum sample; determining structural parameters of the petroleum sample; and constructing the average molecular structure of the petroleum sample.
In the above construction method, preferably, the component types of the petroleum sample include one or more of asphaltene, pectin, aromatic components, and saturated components.
In the above construction method, preferably, the element includes one or more of carbon, hydrogen, oxygen, nitrogen, and sulfur.
In the above construction method, preferably, the structural parameter includes one or more of aromatic carbon ratio, unit aromatic ring number, unit aromatic carbon number, unit naphthenic ring number, nitrogen atom number, oxygen atom number, sulfur atom number, unit naphthenic carbon number, and unit branched chain carbon number.
In the above-described construction method, preferably, the element content includes one or more of a carbon mass fraction, a hydrogen mass fraction, a sulfur mass fraction, a nitrogen mass fraction, and an oxygen mass fraction.
In the above construction method, the specific operation of obtaining the average molecular structure of different types of petroleum samples is disclosed in patent application publication No. CN107704720A (a construction method of a petroleum average molecular structure model and a property prediction method), which is incorporated herein by reference in its entirety.
On the other hand, the invention also provides the mesoscale simulated petroleum molecule coarse graining model constructed by the construction method.
In yet another aspect, the present invention also provides a method for predicting microstructural properties of petroleum molecules, comprising the steps of:
In the above method, preferably, the microstructure property includes one or more of a number of sub-aggregates, a molecular aggregation rate, and a molecular aggregation morphology.
According to the scheme provided by the invention, various types of structural parameters can be obtained by adopting a nuclear magnetic resonance method which is relatively simple and convenient to operate, the mass fraction of each element is obtained through element analysis, the true molecular structure information is obtained through an atomic force microscope, the average molecular structure of the petroleum sample is calculated by taking the data as original data (see the specific operation process), and a mesoscale simulation petroleum molecule coarse graining model is constructed. And (3) obtaining a bead solubility parameter by adopting molecular dynamics simulation, associating the Flory-Huggins theory with the dissipative particle dynamics theory to obtain a conservative force parameter, and carrying out dissipative particle dynamics simulation on the basis to predict the microstructure property of the petroleum sample. The division concept of guiding the structure in the molecular management field to be lumped is introduced into the mesoscale simulation, so that the direct cutting of molecules is avoided, and the dissipative particle dynamics method is directly butted with the molecular management. The field of molecular management refers to the study of the composition and properties of petroleum at the molecular level; the division concept of structure-oriented lump refers to the use of 22 structure vectors to clearly describe the structure of petroleum molecules, a very efficient method for dividing petroleum radicals and representing petroleum molecules.
Compared with the prior art, the scheme of the invention has the following advantages:
(1) the division concept of guiding the structure in the molecular management field to be lumped is introduced into the mesoscale simulation, so that the direct cutting of molecules is avoided, and the dissipative particle dynamics method is directly butted with the molecular management.
(2) Starting from a mesoscale simulation petroleum molecule coarse graining model and conservative force parameters, some microstructure properties which are difficult to measure, such as molecule aggregation number, molecule aggregation morphology and the like, of a petroleum sample can be predicted.
(3) The scheme of the invention can predict the micro equilibrium state configuration of the petroleum sample and the related solution system thereof. Only a small amount of experimental data are needed in the whole process, structural data which cannot be obtained in the experimental process can be obtained, and the method is small in workload, low in cost and fast.
Drawings
FIG. 1 is a flowchart of a method for constructing a mesoscale simulation petroleum molecular coarse graining model in example 1;
FIG. 2 is an example of replacement beads in example 1;
FIG. 3 is a diagram of the four-component average molecular model and the coarse grained model of the petroleum sample in example 1;
FIG. 4 shows the distribution results of the microstructure of the petroleum sample in example 1 at room temperature (1, asphaltene molecules; 2, colloidal molecules; 3, aromatic molecules; 4, saturated molecules);
FIG. 5 is a graph of the sample average molecular model and the coarse grained model in example 2;
FIG. 6 shows the distribution results of the microstructure of the asphaltene solution in example 2 at room temperature (1, asphaltene molecules; 5, toluene molecules; 1, asphaltene molecules; 2, colloid molecules; 3, aromatic molecules; 6, water molecules);
FIG. 7 is a graph of asphaltene aggregation rate as a function of concentration for example 2;
FIG. 8 is a graph of the sample average molecular model and the coarse grained model in example 3;
FIG. 9 shows the distribution of the microstructure of the mixed system of the petroleum sample and water in example 3 at room temperature.
Detailed Description
The technical solutions of the present invention will be described in detail below in order to clearly understand the technical features, objects, and advantages of the present invention, but the present invention is not limited to the practical scope of the present invention.
In the following examples, sulfur and nitrogen contents were measured in elemental analysis data of each petroleum sample by using an American ANTEK7000 sulfur-nitrogen analyzer; the sulfur content was measured by ultraviolet fluorescence (ASTM 5453); the nitrogen content was determined by chemiluminescence (ASTM 5762); the carbon and hydrogen content is measured by adopting a Flash EA 1112 organic microelement analyzer; gel Permeation Chromatography (GPC) was used for the relative molecular mass distribution. The experimental apparatus was a Waters GPC515-2410System, USA, the mobile phase was Tetrahydrofuran (THF), flow rate: 1mL/min, detector temperature: the standard sample was Polystyrene (PS) at 30 ℃. The four components are separated by liquid-solid adsorption chromatography (LSAC). Density measurement was carried out by the pycnometer method (GB 2540-81).
Example 1
The embodiment provides a method for constructing a mesoscale simulation petroleum molecule coarse graining model, and fig. 1 is a flow chart of the method, and the method comprises the following steps:
acquiring average molecular structures of petroleum samples with different component types; the method specifically comprises the following steps:
the component types of the petroleum sample of this example include four types: asphaltenes, gums, aromatic and saturated fractions. The specific method for obtaining the average molecular structure of the petroleum sample is as follows:
determining the element content in the petroleum sample; determining structural parameters of the petroleum sample; the average molecular structure of different types of petroleum samples was constructed.
Wherein: the elements include carbon, hydrogen, oxygen, nitrogen and sulfur. The structural parameters comprise aromatic carbon rate, unit aromatic ring number, unit aromatic carbon number, unit naphthenic ring number, nitrogen atom number, oxygen atom number, sulfur atom number, unit naphthenic carbon number and unit branched chain carbon number. The mass fraction of the element includes a carbon mass fraction, a hydrogen mass fraction, a sulfur mass fraction, a nitrogen mass fraction, and an oxygen mass fraction.
Specific procedures for obtaining the average molecular structure of different types of petroleum samples are described in patent application publication No. CN107704720A (a method for constructing a model of the average molecular structure of petroleum and a method for predicting properties), which is incorporated herein by reference in its entirety.
And step two, setting the replacement beads by adopting a molecular management method (the replacement beads defined in the embodiment are shown in FIG. 2). Judging whether the average molecular structure of the petroleum sample contains a six-membered aromatic ring structure, if so, positioning the six-membered aromatic ring structure in the center of the molecular condensed aromatic structure, and replacing with an equivalent replacement bead A6 bead; if not, judging whether a heteroatom structure is contained;
judging whether the average molecular structure of the petroleum sample after replacement contains a binary aromatic ring structure and a quaternary aromatic ring structure, if so, dividing a four-membered ring structure fragment and a binary ring structure fragment at intervals around the A6 bead, replacing the quaternary aromatic ring structure and the binary aromatic ring structure by equivalent replacement beads A4 and A2, and then judging whether the average molecular structure contains a heteroatom structure; if not, directly judging whether the structure contains a heteroatom structure;
step four, carrying out the step two or the step three, judging whether the average molecular structure of the petroleum sample contains a heteroatom structure, if so, replacing the average molecular structure with equivalent replacement beads (S, O, NI6, NI5 and the like), and judging whether the average molecular structure contains a naphthenic ring structure; if not, directly judging whether the naphthenic ring structure is contained;
step five, carrying out the step four, judging whether the average molecular structure of the petroleum sample contains a naphthenic ring structure, if so, replacing the naphthenic ring structure by adopting equivalent replacement beads (N6, N5, N4, N3, N2 and the like), and then replacing the side chain structure by adopting equivalent replacement beads (R2, R3 and the like) with side chain structures; if not, directly adopting equivalent replacement beads (R2, R3 and the like) with side chain structures to replace the side chain structures, and respectively obtaining various medium-scale simulation petroleum molecule coarse graining models of different types of petroleum samples. The results are shown in fig. 3, and fig. 3 shows the mesoscale simulated petroleum molecule coarse graining model diagrams corresponding to the molecular structures of the four different types of components of the petroleum sample in the present example.
The present embodiment also provides a method for predicting a property of a microstructure of a petroleum molecule, comprising the steps of:
table 1 solubility parameter table
TABLE 2 conservative force parameters table
| A2 | A4 | A6 | N2 | N3 | N4 | N5 | N6 | NI5 | NI6 | O | R2 | R3 | S | T | W | |
| A2 | 25.0 | |||||||||||||||
| A4 | 25.0 | 25.0 | ||||||||||||||
| A6 | 25.2 | 25.1 | 25.0 | |||||||||||||
| N2 | 27.6 | 29.1 | 31.0 | 25.0 | ||||||||||||
| N3 | 27.2 | 28.0 | 29.5 | 25.1 | 25.0 | |||||||||||
| N4 | 27.5 | 28.2 | 29.2 | 25.2 | 25.0 | 25.0 | ||||||||||
| N5 | 28.9 | 29.9 | 31.2 | 25.0 | 25.0 | 25.1 | 25.0 | |||||||||
| N6 | 34.1 | 35.6 | 37.5 | 25.8 | 26.5 | 26.8 | 25.9 | 25.0 | ||||||||
| NI5 | 25.9 | 25.7 | 25.4 | 32.1 | 31.2 | 32.2 | 34.9 | 42.7 | 25.0 | |||||||
| NI6 | 27.5 | 27.0 | 26.6 | 36.3 | 34.5 | 36.2 | 39.6 | 49.1 | 25.3 | 25.0 | ||||||
| O | 28.8 | 28.0 | 27.3 | 40.0 | 37.7 | 37.9 | 41.5 | 51.7 | 25.7 | 25.1 | 25.0 | |||||
| R2 | 32.2 | 35.4 | 38.9 | 26.1 | 27.1 | 28.1 | 27.0 | 25.3 | 39.4 | 45.5 | 51.3 | 25.0 | ||||
| R3 | 31.8 | 33.3 | 36.4 | 25.7 | 26.3 | 26.9 | 26.1 | 25.0 | 38.0 | 42.7 | 47.9 | 25.1 | 25.0 | |||
| S | 25.1 | 25.3 | 25.7 | 27.3 | 26.5 | 26.4 | 27.6 | 31.9 | 26.9 | 29.0 | 30.3 | 32.5 | 30.8 | 25.0 | ||
| T | 40.3 | 40.9 | 41.8 | 39.9 | 39.4 | 39.2 | 25.8 | 42.5 | 44.5 | 48.3 | 49.8 | 44.6 | 42.9 | 39.6 | 39.0 | |
| W | 78.8 | 99.4 | 106.6 | 114.5 | 99.1 | 151.8 | 168.1 | 202.4 | 78.7 | 74.4 | 79.5 | 135.7 | 150.1 | 112.4 | 169.6 | 25.0 |
Note: t is toluene solvent beads and W is water beads.
TABLE 3 oil sample analytical data
As can be seen from table 3 and fig. 4: the simulation result shows that four-component molecules in the petroleum sample system are in disperse distribution, no large amount of molecular aggregation occurs, and the simulation result is consistent with the stability of the sample obtained by experimental observation.
Example 2
In this example, the crude granulation model obtained by using a toluene solution of asphaltene as a sample was prepared in the same manner as in example 1, as shown in FIG. 5. The resulting conservative force parameter table was prepared as in example 1 and is shown in Table 1 above.
And (3) carrying out dissipative particle dynamics simulation on the coarse graining model and corresponding conservative force parameters, and establishing 5 different concentration simulation systems according to 20g/L, 60g/L, 100g/L, 150g/L and 200 g/L. The distribution of the microstructure of the asphaltene-containing toluene solution at room temperature was obtained as shown in FIG. 6. The resulting asphaltene aggregation rate versus concentration curve is shown in FIG. 7.
As can be seen from fig. 5, 6 and 7: the number of asphaltene aggregates in toluene and the rate of asphaltene aggregation increased with increasing asphaltene concentration, consistent with experimental results. The aggregate morphology of asphaltenes is similar to that observed in the experiment.
Example 3
In this example, the mixed system of the petroleum sample and water in example 1 was used as a sample, and the coarse grained model obtained in example 1 was subjected to the same method as shown in FIG. 8. The resulting conservative force parameter table is shown in Table 1, following the procedure of example 1.
And (3) carrying out dissipative particle dynamics simulation on the coarse graining model and corresponding conservative force parameters, wherein the dynamic simulation is carried out according to the water-oil ratio of 0.5: 1. 1: 1. 5: 1. 10: 1. 20: 1 and 50: 1 6 different simulation systems were set up. The micro-equilibrium structure distribution of the mixed system of the petroleum sample and the water at normal temperature is obtained, as shown in fig. 9.
As can be seen from fig. 8 and 9: with the increase of the water content, the system configuration is changed from a water-in-oil configuration to an oil-in-water configuration, asphaltene molecules are distributed between oil-water interfaces, good surface activity is shown, and the simulation result is consistent with the experimental result.
As can be seen from the above examples, the solution of the present invention can predict the configuration of the microequilibrium state of the petroleum sample and the related solution system. Only a small amount of experimental data are needed in the whole process, structural data which cannot be obtained in the experimental process can be obtained, and the method is small in workload, low in cost and fast.
The above-mentioned embodiments are only for illustrating the technical ideas and features of the present invention, and the purpose thereof is to enable those skilled in the art to understand the contents of the present invention and to carry out the same, and the invention is not limited to the embodiments, i.e. equivalent variations or modifications made within the spirit of the present invention are still within the scope of the present invention.
Claims (7)
1. A method of predicting microstructural properties of a petroleum molecule, characterized by: the method comprises the following steps:
step 1, obtaining solubility parameters of replacement beads by adopting molecular dynamics simulation, and associating Flory-Huggins theory and dissipative particle dynamics theory to obtain conservative force parameters;
step 2, combining a mesoscale simulated petroleum molecule coarse graining model and the obtained conservative force parameters with a dissipative particle dynamics method, and obtaining a stable equilibrium state molecular dispersion system structure through dissipative particle dynamics simulation; predicting the microstructure property of the petroleum sample through statistical analysis;
the method for constructing the mesoscale simulated petroleum molecule coarse graining model comprises the following steps:
acquiring average molecular structures of petroleum samples with different component types;
judging whether the average molecular structure of the petroleum sample contains a six-membered aromatic ring structure, if so, positioning the six-membered aromatic ring structure in the center of the condensed aromatic structure, and replacing the six-membered aromatic ring structure with an equivalent replacement bead; if not, judging whether a heteroatom structure is contained;
judging whether the average molecular structure of the petroleum sample contains a binary aromatic ring structure and a quaternary aromatic ring structure, if so, dividing a four-membered ring structure fragment and a binary ring structure fragment at intervals around a replacement bead of a six-membered aromatic ring structure, replacing the quaternary ring structure and the binary ring structure with an equivalent replacement bead, and then judging whether the average molecular structure of the petroleum sample contains a heteroatom structure; if not, directly judging whether the structure contains a heteroatom structure;
step four, carrying out the step two or the step three, judging whether the average molecular structure of the petroleum sample contains a heteroatom structure, if so, replacing the heteroatom structure by adopting equivalent replacement beads, and judging whether the average molecular structure contains a naphthenic ring structure; if not, directly judging whether the naphthenic ring structure is contained;
step five, carrying out step four, judging whether the average molecular structure of the petroleum sample contains a naphthenic ring structure, if so, replacing the naphthenic ring structure by adopting equivalent replacement beads, and then replacing the side chain structure by adopting equivalent replacement beads with side chain structures; if not, directly replacing the side chain structure with the equivalent replacement bead of the side chain structure to obtain a mesoscale simulation petroleum molecule coarse graining model;
the replacement beads comprise aromatic ring beads, naphthenic ring beads, heteroatom beads and side chain beads;
the aromatic ring beads comprise six-membered aromatic ring beads, four-membered aromatic ring beads and binary aromatic ring beads;
the cycloalkane ring beads include six-membered cycloalkane ring beads, five-membered cycloalkane ring beads, four-membered cycloalkane ring beads, three-membered cycloalkane ring beads, and two-membered cycloalkane ring beads;
the heteroatom beads comprise sulfur-containing heteroatom beads, oxygen-containing heteroatom beads, nitrogen-containing heteroatom six-membered ring beads and nitrogen-containing heteroatom five-membered ring beads;
the side chain bead comprises a bead with two continuous carbon atoms on the side chain and a bead with three continuous carbon atoms on the side chain.
2. The method of claim 1, wherein the average molecular structure of the different types of petroleum samples is obtained by:
determining the element content in the petroleum sample; determining structural parameters of the petroleum sample; and constructing the average molecular structure of the petroleum sample.
3. The method of claim 2, wherein: the component types of the petroleum sample include one or more of asphaltenes, gums, aromatic components, and saturates.
4. The method of claim 2, wherein: the elements include one or more of carbon, hydrogen, oxygen, nitrogen and sulfur.
5. The method of claim 2, wherein: the structural parameters comprise one or more of aromatic carbon rate, unit aromatic ring number, unit aromatic carbon number, unit naphthenic ring number, nitrogen atom number, oxygen atom number, sulfur atom number, unit naphthenic carbon number and unit branched chain carbon number.
6. The method of claim 2, wherein: the element content includes one or more of a carbonaceous mass fraction, a hydrogen mass fraction, a sulfur mass fraction, a nitrogen mass fraction, and an oxygen mass fraction.
7. The method of claim 1, wherein: the microstructural properties include one or more of a number of sub-aggregates, a rate of molecular aggregates, and a morphology of molecular aggregates.
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