Dissipative particle dynamics simulation of the stability of heavy oil

doi:10.11949/0438-1157.20220768

Abstract

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

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

CLC Number:

TE 621

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.

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.

Figures/Tables 11

References 44

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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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