重质油稳定性的耗散粒子动力学模拟

doi:10.11949/0438-1157.20220768

摘要/Abstract

摘要：

重质油的稳定性关乎其开采、储运及加工过程安全。准确的重质油稳定性判定方法对重质油生产及加工过程具有重要指导意义，然而重质油稳定性的经验判定法存在一定的局限性。从理论层面建立重质油稳定性的判定方法将提高重质油稳定性的预测准确度，本文基于耗散粒子动力学方法（DPD）模拟了不同重质油体系分子的微观聚集态。模拟结果表明，重质油体系的沥青质聚集率与胶体不稳定指数（C.I.I.）及稳定性判定图的判定结果吻合，验证了模拟体系的准确性。在此基础上，基于DPD模拟结果对C.I.I.及稳定性判定图的局限性进行了讨论，提出了改进的稳定性判定图用于重油稳定的快速判定。提出的重质油稳定性判定方法有望用于实际工业过程。

关键词: 重质油稳定性, 石油, 分子模拟, 介尺度, 耗散粒子动力学

Abstract:

The stability of heavy oil is related to the safety of its exploitation, storage, transportation, and processing. An accurate method for determining the stability of heavy oil has important guiding significance for the production and processing of heavy oil. However, the empirical method for determining the stability of heavy oil has certain limitations. Establishing the judgment method of heavy oil stability from the mechanism will improve the prediction accuracy of heavy oil stability. In this paper, the aggregation states of molecules in different heavy oil systems are simulated based on dissipative particle dynamics (DPD). The simulation results show that the asphaltene aggregation rate of the heavy oil system is consistent with the judgment results of the colloidal instability index (C.I.I.) and stability judgment diagram, which verifies the accuracy of the simulation. Based on the simulation results, this paper discusses the limitations of C.I.I. and stability judgment diagram and puts forward an improved stability judgment diagram for rapid judgment of heavy oil stability. The determination method of heavy oil stability proposed in this paper is expected to be used in practical industrial processes.

Key words: stability of heavy oil, petroleum, molecular simulation, mesoscale, dissipative particle dynamics

中图分类号:

TE 621

关冬, 张霖宙, 赵锁奇, 徐春明. 重质油稳定性的耗散粒子动力学模拟[J]. 化工学报, 2022, 73(10): 4613-4624.

Dong GUAN, Linzhou ZHANG, Suoqi ZHAO, Chunming XU. Dissipative particle dynamics simulation of the stability of heavy oil[J]. CIESC Journal, 2022, 73(10): 4613-4624.

图/表 11

参考文献 44

1	徐春明, 杨朝合. 石油炼制工程[M]. 4版. 北京: 石油工业出版社, 2009: 52.
	Xu C M, Yang C H. Petroleum Refining Engineering[M]. 4th ed. Beijing: Petroleum Industry Press, 2009: 52.
2	Stankiewicz B A, Flannery M D, Fuex N A, et al. Prediction of asphaltene deposition risk in E&P operations[C]//3rd International Conference on Petroleum Phase Behavior and Fouling. New Orleans, LA(US), 2002: 410-416.
3	Asomaning S A, Watkinson A P. Petroleum stability and heteroatom species effects in fouling of heat exchangers by asphaltenes[J]. Heat Transfer Engineering, 2000, 21(3): 10-16.
4	Asomaning S A, Watkinson A P. Deposit formation by asphaltene-rich heavy oil mixtures on heat transfer surfaces[C]// Proceedings of an International Conference on Understanding Heat Exchanger Fouling and Its Mitigation. Castelvecchio Pascoli, Italy, 1997: 283-290.
5	Mushrush G W, Speight J G. Petroleum Products: Instability and Incompatibility[M]. Washington DC: Taylor & Francis, 1995: 12.
6	Yen T F. The colloidal aspect of a macrostructure of petroleum asphalt[J]. Fuel Science and Technology International, 1992, 10(4/5/6): 723-733.
7	Yen T F. Structure of petroleum asphaltene and its significance[J]. Energy Sources, 1974, 1(4): 447-463.
8	Yen T F, Erdman J G, Pollack S S. Investigation of the structure of petroleum asphaltenes by X-ray diffraction[J]. Analytical Chemistry, 1961, 33(11): 1587-1594.
9	Mullins O C. The modified Yen model[J]. Energy & Fuels, 2010, 24(4): 2179-2207.
10	Andreatta G, Bostrom N, Mullins O C. High-Q ultrasonic determination of the critical nanoaggregate concentration of asphaltenes and the critical micelle concentration of standard surfactants[J]. Langmuir, 2005, 21(7): 2728-2736.
11	Andreatta G, Bostrom N, Mullins O C. Ultrasonic Spectroscopy of Asphaltene Aggregation[M]. New York: Springer, 2007: 231-257.
12	Mullins O C. Review of the molecular structure and aggregation of asphaltenes and petroleomics[J]. SPE Journal, 2008, 13(1): 48-57.
13	杨朝合, 任文坡, 陈宏刚, 等. 重油组分宏观尺寸表征方法的研究进展[J]. 化工进展, 2008, 27(11): 1696-1702.
	Yang C H, Ren W P, Chen H G, et al. Research advances in macroscopic size characterization of heavy oil fractions[J]. Chemical Industry and Engineering Progress, 2008, 27(11): 1696-1702.
14	Andreatta G, Goncalves C C, Buffin G, et al. Nanoaggregates and structure-function relations in asphaltenes[J]. Energy & Fuels, 2005, 19(4): 1282-1289.
15	Indo K, Ratulowski J, Dindoruk B, et al. Asphaltene nanoaggregates measured in a live crude oil by centrifugation[J]. Energy & Fuels, 2009, 23(9): 4460-4469.
16	Durand E, Clemancey M, Lancelin J M, et al. Aggregation states of asphaltenes: evidence of two chemical behaviors by ¹H diffusion-ordered spectroscopy nuclear magnetic resonance[J]. The Journal of Physical Chemistry C, 2009, 113(36): 16266-16276.
17	高金森, 徐春明, Kotlyar L S, 等. Athabasca油砂沥青中重组分的分子模拟[J]. 化工学报, 2003, 54(1): 9-17.
	Gao J S, Xu C M, Kotlyar L S, et al. Molecular modelling of heavy components present in Athabasca bitumen pitch[J]. Journal of Chemical Industry and Engineering (China), 2003, 54(1): 9-17.
18	Headen T F, Boek E S, Skipper N T. Evidence for asphaltene nanoaggregation in toluene and heptane from molecular dynamics simulations[J]. Energy & Fuels, 2009, 23(3): 1220-1229.
19	Frigerio F. Computer modeling and simulation of the nanoaggregation and solubility of crude oil asphaltenes[J]. WSEAS Transactions on Computers, 2010, 9(9): 919-928.
20	Frigerio F. Nanoaggregation and solubility of crude oil asphaltenes from molecular dynamics simulations[C]//International Conference on Computational Chemistry. San Donato Milanese, Italy, 2009: 51-57.
21	Wang J, Gayatri M A, Ferguson A L. Mesoscale simulation and machine learning of asphaltene aggregation phase behavior and molecular assembly landscapes[J]. The Journal of Physical Chemistry. B, 2017, 121(18): 4923-4944.
22	Aguilera-Mercado B, Herdes C, Murgich J, et al. Mesoscopic simulation of aggregation of asphaltene and resin molecules in crude oils[J]. Energy & Fuels, 2006, 20(1): 327-338.
23	Xu J B, Zhanga S F, Wu H, et al. Mesoscopic simulation of aggregate structure and stability of heavy crude oil by GPU accelerated DPD[J]. Chemical Engineering Transactions, 2011, 24: 1531-1536.
24	Zhang S F, Xu J B, Wen H, et al. Integration of rotational algorithms into dissipative particle dynamics: modeling polyaromatic hydrocarbons on the meso-scale[J]. Molecular Physics, 2011, 109(15): 1873-1888.
25	Zhang S F, Sun L L, Xu J B, et al. Aggregate structure in heavy crude oil: using a dissipative particle dynamics based mesoscale platform[J]. Energy & Fuels, 2010, 24(8): 4312-4326.
26	Wang S B, Xu J B, Wen H. Accelerating dissipative particle dynamics with multiple GPUs[J]. Computer Physics Communications, 2013, 184(11): 2454-2461.
27	Wang S B, Xu J B, Wen H. The aggregation and diffusion of asphaltenes studied by GPU-accelerated dissipative particle dynamics[J]. Computer Physics Communications, 2014, 185(12): 3069-3078.
28	Wang S B, Xu J B, Wen H. Dissipative particle dynamics simulation on the rheological properties of heavy crude oil[J]. Molecular Physics, 2015, 113(21): 3325-3335.
29	张胜飞, 徐俊波, 温浩. 重质油中的分子聚集结构及其对重质油稳定性的影响[J]. 计算机与应用化学, 2011, 28(8): 965-971.
	Zhang S F, Xu J B, Wen H. Structure of molecular aggregates and its effect on the stability of heavy oil[J]. Computers and Applied Chemistry, 2011, 28(8): 965-971.
30	张胜飞, 孙丽丽, 徐俊波, 等. 重质油胶体聚集结构的耗散粒子动力学模拟[J]. 物理化学学报, 2010, 26(1): 57-65.
	Zhang S F, Sun L L, Xu J B, et al. Dissipative particle dynamics simulations on the structure of heavy oil aggregates[J]. Acta Physico-Chimica Sinica, 2010, 26(1): 57-65.
31	Ruiz-Morales Y, Mullins O C. Coarse-grained molecular simulations to investigate asphaltenes at the oil-water interface[J]. Energy & Fuels, 2015, 29(3): 1597-1609.
32	Rezaei H, Amjad-Iranagh S, Modarress H. Self-accumulation of uncharged polyaromatic surfactants at crude oil-water interface: a mesoscopic DPD study[J]. Energy & Fuels, 2016, 30(8): 6626-6639.
33	Alvarez F, Flores E A, Castro L V, et al. Dissipative particle dynamics (DPD) study of crude oil-water emulsions in the presence of a functionalized co-polymer[J]. Energy & Fuels, 2011, 25(2): 562-567.
34	Guan D, Feng S, Zhang L Z, et al. Mesoscale simulation for heavy petroleum system using structural unit and dissipative particle dynamics (SU-DPD) frameworks[J]. Energy & Fuels, 2019, 33(2): 1049-1060.
35	Hoogerbrugge P J, Koelman J M V A. Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics[J]. Europhysics Letters (EPL), 1992, 19(3): 155-160.
36	Koelman J M V A, Hoogerbrugge P J. Dynamic simulations of hard-sphere suspensions under steady shear[J]. Europhysics Letters (EPL), 1993, 21(3): 363-368.
37	Kong Y, Manke C W, Madden W G, et al. Simulation of a confined polymer in solution using the dissipative particle dynamics method[J]. International Journal of Thermophysics, 1994, 15(6): 1093-1101.
38	Español P. Hydrodynamics from dissipative particle dynamics[J]. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 1995, 52(2): 1734-1742.
39	Español P, Warren P. Statistical mechanics of dissipative particle dynamics[J]. Europhysics Letters (EPL), 1995, 30(4): 191-196.
40	Groot R D, Warren P B. Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation[J]. The Journal of Chemical Physics, 1997, 107(11): 4423-4435.
41	Quann R J, Jaffe S B. Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures[J]. Industrial & Engineering Chemistry Research, 1992, 31(11): 2483-2497.
42	Quann R J, Jaffe S B. Building useful models of complex reaction systems in petroleum refining[J]. Chemical Engineering Science, 1996, 51(10): 1615-1635.
43	Feng S, Cui C, Li K Y, et al. Molecular composition modelling of petroleum fractions based on a hybrid structural unit and bond-electron matrix (SU-BEM) framework[J]. Chemical Engineering Science, 2019, 201: 145-156.
44	Flekkøy E G, Coveney P V. From molecular dynamics to dissipative particle dynamics[J]. Physical Review Letters, 1999, 83(9): 1775-1778.

Bead	A2	A4	A6	N2	N3	N4	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
N6	34.1	35.6	37.5	25.8	26.5	26.8	25.0
NI5	25.9	25.7	25.4	32.1	31.2	32.2	42.7	25.0
NI6	27.5	27.0	26.6	36.3	34.5	36.2	49.1	25.3	25.0
O	28.8	28.0	27.3	40.0	37.7	37.9	51.7	25.7	25.1	25.0
R2	32.2	35.4	38.9	26.1	27.1	28.1	25.3	39.4	45.5	51.3	25.0
R3	31.8	33.3	36.4	25.7	26.3	26.9	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	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	42.5	44.5	48.3	49.8	44.6	42.9	39.6	25.0
W	78.8	99.4	106.6	114.5	99.1	151.8	202.4	78.7	74.4	79.5	135.7	150.1	112.4	169.6	25.0

Bead	A2	A4	A6	N2	N3	N4	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
N6	34.1	35.6	37.5	25.8	26.5	26.8	25.0
NI5	25.9	25.7	25.4	32.1	31.2	32.2	42.7	25.0
NI6	27.5	27.0	26.6	36.3	34.5	36.2	49.1	25.3	25.0
O	28.8	28.0	27.3	40.0	37.7	37.9	51.7	25.7	25.1	25.0
R2	32.2	35.4	38.9	26.1	27.1	28.1	25.3	39.4	45.5	51.3	25.0
R3	31.8	33.3	36.4	25.7	26.3	26.9	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	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	42.5	44.5	48.3	49.8	44.6	42.9	39.6	25.0
W	78.8	99.4	106.6	114.5	99.1	151.8	202.4	78.7	74.4	79.5	135.7	150.1	112.4	169.6	25.0

编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M	编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M	编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M
1	0.25	0.3	0.3	0.5	34	0.50	0.7	0.4	0.5	67	1.50	0.2	2.2	0.5
2	0.25	0.3	0.3	1.0	35	0.50	0.8	0.4	0.5	68	1.50	0.2	4.1	2.0
3	0.25	0.3	0.3	2.0	36	0.50	0.9	0.3	0.5	69	1.50	0.3	2.1	0.5
4	0.25	0.3	0.3	3.0	37	0.50	1.0	0.3	0.5	70	1.50	0.5	2.0	0.5
5	0.50	0.5	0.5	0.5	38	0.50	1.2	0.2	0.5	71	1.50	0.5	2.5	1.0
6	0.50	0.5	0.5	1.0	39	1.00	0.1	3.9	3.0	72	1.50	0.5	4.5	3.0
7	0.50	0.5	0.5	2.0	40	1.00	0.1	2.8	2.0	73	1.50	0.5	3.5	2.0
8	0.50	0.5	0.5	3.0	41	1.00	0.1	1.5	0.5	74	1.50	0.7	2.3	1.0
9	1.00	1.0	1.0	0.5	42	1.00	0.2	3.4	3.0	75	1.50	0.8	2.9	2.0
10	1.00	1.0	1.0	1.0	43	1.00	0.2	2.6	2.0	76	1.50	0.8	1.9	0.5
11	1.00	1.0	1.0	2.0	44	1.00	0.2	1.4	0.5	77	1.50	0.8	2.2	1.0
12	1.00	1.0	1.0	3.0	45	1.00	0.3	1.7	1.0	78	1.50	0.8	3.6	3.0
13	1.50	1.5	1.5	0.5	46	1.00	0.3	3.1	3.0	79	1.50	1.0	2.0	1.0
14	1.50	1.5	1.5	1.0	47	1.00	0.3	1.4	0.5	80	1.50	1.0	3.0	3.0
15	1.50	1.5	1.5	2.0	48	1.00	0.3	2.4	2.0	81	1.50	1.2	2.1	2.0
16	1.50	1.5	1.5	3.0	49	1.00	0.4	1.3	0.5	82	1.50	1.3	1.7	1.0
17	0.25	0.1	0.5	1.0	50	1.00	0.4	2.8	3.0	83	2.00	0.3	3.7	1.0
18	0.25	0.1	0.3	0.5	51	1.00	0.4	2.2	2.0	84	2.00	0.4	3.6	1.0
19	0.25	0.2	0.3	0.5	52	1.00	0.5	1.5	1.0	85	2.00	0.6	2.7	0.5
20	0.25	0.3	0.2	2.0	53	1.00	0.5	2.5	3.0	86	2.00	0.6	3.4	1.0
21	0.25	0.3	0.2	1.0	54	1.00	0.6	1.4	1.0	87	2.00	0.6	4.8	2.0
22	0.25	0.4	0.2	0.5	55	1.00	0.6	2.2	3.0	88	2.00	0.7	3.3	1.0
23	0.25	0.5	0.1	0.5	56	1.00	0.7	1.2	0.5	89	2.00	0.9	2.6	0.5
24	0.50	0.1	1.0	1.0	57	1.00	0.7	1.6	2.0	90	2.00	0.9	4.2	2.0
25	0.50	0.1	0.9	1.0	58	1.00	0.9	1.1	0.5	91	2.00	1.1	3.8	2.0
26	0.50	0.2	1.4	3.0	59	1.00	1.1	0.8	2.0	92	2.00	1.1	4.7	3.0
27	0.50	0.2	0.8	1.0	60	1.00	1.2	0.9	0.5	93	2.00	1.2	2.8	1.0
28	0.50	0.3	0.6	0.5	61	1.00	1.3	0.4	2.0	94	2.00	1.2	4.4	3.0
29	0.50	0.3	0.7	1.0	62	1.00	1.4	0.8	0.5	95	2.00	1.3	2.4	0.5
30	0.50	0.3	0.9	2.0	63	1.00	1.4	0.2	2.0	96	2.00	1.3	3.4	2.0
31	0.50	0.4	0.6	0.5	64	1.00	1.5	0.5	1.0	97	2.00	1.4	2.6	1.0
32	0.50	0.4	0.8	3.0	65	1.50	0.1	4.3	2.0	98	2.00	1.4	3.8	3.0
33	0.50	0.6	0.5	0.5	66	1.50	0.1	2.2	0.5	99	2.00	1.5	3.0	2.0

编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M	编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M	编号	C.I.I.	沥青质/胶质	饱和分/芳香分	M
1	0.25	0.3	0.3	0.5	34	0.50	0.7	0.4	0.5	67	1.50	0.2	2.2	0.5
2	0.25	0.3	0.3	1.0	35	0.50	0.8	0.4	0.5	68	1.50	0.2	4.1	2.0
3	0.25	0.3	0.3	2.0	36	0.50	0.9	0.3	0.5	69	1.50	0.3	2.1	0.5
4	0.25	0.3	0.3	3.0	37	0.50	1.0	0.3	0.5	70	1.50	0.5	2.0	0.5
5	0.50	0.5	0.5	0.5	38	0.50	1.2	0.2	0.5	71	1.50	0.5	2.5	1.0
6	0.50	0.5	0.5	1.0	39	1.00	0.1	3.9	3.0	72	1.50	0.5	4.5	3.0
7	0.50	0.5	0.5	2.0	40	1.00	0.1	2.8	2.0	73	1.50	0.5	3.5	2.0
8	0.50	0.5	0.5	3.0	41	1.00	0.1	1.5	0.5	74	1.50	0.7	2.3	1.0
9	1.00	1.0	1.0	0.5	42	1.00	0.2	3.4	3.0	75	1.50	0.8	2.9	2.0
10	1.00	1.0	1.0	1.0	43	1.00	0.2	2.6	2.0	76	1.50	0.8	1.9	0.5
11	1.00	1.0	1.0	2.0	44	1.00	0.2	1.4	0.5	77	1.50	0.8	2.2	1.0
12	1.00	1.0	1.0	3.0	45	1.00	0.3	1.7	1.0	78	1.50	0.8	3.6	3.0
13	1.50	1.5	1.5	0.5	46	1.00	0.3	3.1	3.0	79	1.50	1.0	2.0	1.0
14	1.50	1.5	1.5	1.0	47	1.00	0.3	1.4	0.5	80	1.50	1.0	3.0	3.0
15	1.50	1.5	1.5	2.0	48	1.00	0.3	2.4	2.0	81	1.50	1.2	2.1	2.0
16	1.50	1.5	1.5	3.0	49	1.00	0.4	1.3	0.5	82	1.50	1.3	1.7	1.0
17	0.25	0.1	0.5	1.0	50	1.00	0.4	2.8	3.0	83	2.00	0.3	3.7	1.0
18	0.25	0.1	0.3	0.5	51	1.00	0.4	2.2	2.0	84	2.00	0.4	3.6	1.0
19	0.25	0.2	0.3	0.5	52	1.00	0.5	1.5	1.0	85	2.00	0.6	2.7	0.5
20	0.25	0.3	0.2	2.0	53	1.00	0.5	2.5	3.0	86	2.00	0.6	3.4	1.0
21	0.25	0.3	0.2	1.0	54	1.00	0.6	1.4	1.0	87	2.00	0.6	4.8	2.0
22	0.25	0.4	0.2	0.5	55	1.00	0.6	2.2	3.0	88	2.00	0.7	3.3	1.0
23	0.25	0.5	0.1	0.5	56	1.00	0.7	1.2	0.5	89	2.00	0.9	2.6	0.5
24	0.50	0.1	1.0	1.0	57	1.00	0.7	1.6	2.0	90	2.00	0.9	4.2	2.0
25	0.50	0.1	0.9	1.0	58	1.00	0.9	1.1	0.5	91	2.00	1.1	3.8	2.0
26	0.50	0.2	1.4	3.0	59	1.00	1.1	0.8	2.0	92	2.00	1.1	4.7	3.0
27	0.50	0.2	0.8	1.0	60	1.00	1.2	0.9	0.5	93	2.00	1.2	2.8	1.0
28	0.50	0.3	0.6	0.5	61	1.00	1.3	0.4	2.0	94	2.00	1.2	4.4	3.0
29	0.50	0.3	0.7	1.0	62	1.00	1.4	0.8	0.5	95	2.00	1.3	2.4	0.5
30	0.50	0.3	0.9	2.0	63	1.00	1.4	0.2	2.0	96	2.00	1.3	3.4	2.0
31	0.50	0.4	0.6	0.5	64	1.00	1.5	0.5	1.0	97	2.00	1.4	2.6	1.0
32	0.50	0.4	0.8	3.0	65	1.50	0.1	4.3	2.0	98	2.00	1.4	3.8	3.0
33	0.50	0.6	0.5	0.5	66	1.50	0.1	2.2	0.5	99	2.00	1.5	3.0	2.0

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