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Coarse-grained model for mesoscale simulation of petroleum molecules and its construction method and prediction method

A coarse-grained and molecular-structured technology, applied in the field of petroleum processing, which can solve the problem of inability to complete the calculation of molecular motion behavior of large petroleum molecular systems, lack of mesoscale coarse-grained model building methods for petroleum molecules, and inability to manage molecular links to form models, etc. question

Active Publication Date: 2021-01-08
CHINA UNIV OF PETROLEUM (BEIJING)
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  • Description
  • Claims
  • Application Information

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Problems solved by technology

The simulation results of traditional molecular simulation methods such as molecular dynamics are accurate but the scale is small, and the calculation of the molecular motion behavior of the huge molecular system of petroleum cannot be completed. Therefore, the method of dissipative particle dynamics on the mesoscopic scale is required to simulate the petroleum system.
Even so, there is still a lack of appropriate mesoscale coarse-grained modeling methods for petroleum molecules, and it cannot be linked to the composition model in molecular management

Method used

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  • Coarse-grained model for mesoscale simulation of petroleum molecules and its construction method and prediction method
  • Coarse-grained model for mesoscale simulation of petroleum molecules and its construction method and prediction method
  • Coarse-grained model for mesoscale simulation of petroleum molecules and its construction method and prediction method

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Embodiment 1

[0051] This embodiment provides a method for constructing a coarse-grained model for simulating petroleum molecules at a mesoscale. figure 1 It is a flowchart of the construction method, and the method includes the following steps:

[0052] Step 1, obtaining the average molecular structure of petroleum samples of different component types; specifically:

[0053] The component types of the petroleum samples in this example include four types: asphaltenes, resins, aromatic components and saturated components. The specific method for obtaining the average molecular structure of the petroleum sample is as follows:

[0054] Determine the element content in petroleum samples; determine the structural parameters of petroleum samples; construct the average molecular structure of different types of petroleum samples.

[0055] Wherein: the elements include carbon, hydrogen, oxygen, nitrogen and sulfur. The structural parameters include aromatic carbon ratio, unit aromatic ring number...

Embodiment 2

[0075] In this embodiment, the toluene solution of asphaltenes is used as a sample, and the obtained coarse-grained model is obtained by the method of Example 1, such as Figure 5 shown. The conservative force parameter table obtained by the method of Example 1 is as shown in above-mentioned Table 1.

[0076] The coarse-grained model and the corresponding conservative force parameters were used for dissipative particle dynamics simulation, and five different concentration simulation systems were established according to 20g / L, 60g / L, 100g / L, 150g / L and 200g / L. Obtain the microscopic equilibrium state structure distribution of the toluene solution of asphaltenes at normal temperature, such as Figure 6 shown. The change curve of asphaltene aggregation rate with concentration is obtained as Figure 7 shown.

[0077] Depend on Figure 5 , Figure 6 and Figure 7 It can be seen that the aggregation number and aggregation rate of asphaltene in toluene increase with the incre...

Embodiment 3

[0079] In this embodiment, the mixed system of the petroleum sample and water in Example 1 is used as the sample, and the coarse-grained model obtained by the method of Example 1 is as follows: Figure 8 shown. The conservative force parameter table obtained by the method of Example 1 is shown in Table 1.

[0080] The coarse-grained model and the corresponding conservative force parameters were used to simulate the dissipative particle dynamics, and six different water-oil ratios were established: 0.5:1, 1:1, 5:1, 10:1, 20:1 and 50:1. Simulation system. Obtain the microscopic equilibrium structure distribution of the mixed system of petroleum sample and water at room temperature, such as Figure 9 shown.

[0081] Depend on Figure 8 and Figure 9 It can be seen that as the water content increases, the system configuration transitions from the water-in-oil configuration to the oil-in-water configuration, and the asphaltene molecules are distributed between the oil-water in...

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Abstract

The invention provides a model for mesoscale simulation of petroleum molecular coarse granulation and a construction method and a prediction method of the model. The construction method comprises thesteps: average molecular structures of petroleum samples of different component types are obtained firstly, whether the average molecular structures of the petroleum samples of the different componenttypes contain structures such as condensed aromatic ring atoms, heteroatomic ring atoms, naphthenic ring atoms and side chain atoms or not is judged sequentially, equivalent replacement beads are adopted for replacement, and finally the model for mesoscale simulation of petroleum molecular coarse granulation is constructed. The prediction method comprises the steps: solubility parameters of the replacement beads are obtained through molecular dynamics simulation, and a Flory-Huggins theory and a dissipative particle dynamics theory are interrelated to obtain conservative force parameters; byutilizing the model for mesoscale simulation of petroleum molecular coarse granulation and combining a dissipative particle dynamics method, a stable equilibrium molecule disperse system structure issimulated; and microstructure properties of the oil samples are predicted through statistic analysis, and the good prediction effect is achieved especially for structure properties difficult to observe.

Description

technical field [0001] The invention belongs to the field of petroleum processing, and in particular relates to a mesoscale simulated coarse-grained model of petroleum molecules, a construction method and a prediction method thereof. Background technique [0002] The colloidal dispersion system on the microscopic scale of petroleum is of great significance to the process of petroleum exploration, storage, transportation and processing, and it is also a key factor affecting the stability of petroleum products. Petroleum is a complex mixture composed of various hydrocarbons and non-hydrocarbon compounds. Its macroscopic stability is a comprehensive reflection of its molecular aggregation behavior at the molecular level, and is closely related to its chemical composition and relative content. [0003] The molecular composition of the petroleum system is complex and difficult to measure, and many structural properties at the micro-molecular level cannot be obtained through exper...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C10/00G16C60/00
Inventor 张霖宙关冬徐春明赵锁奇史权
Owner CHINA UNIV OF PETROLEUM (BEIJING)
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