全油气系统中储层润湿性与界面张力等关键参数变化特征及其分子动力学模拟

doi:10.11743/ogg20250406

Abstract

Abstract:

Accurately measuring the wetting angles， interfacial tension， and pore-throat radii of reservoir rocks under high temperature and pressure conditions or in ultra-tight reservoir environments remains challenging due to laboratory limitations and instrument constraints. These challenges complicate the determination of capillary pressure during hydrocarbon migration and accumulation. Given this， we calculate the wetting angles of the calcite， montmorillonite， quartz， and feldspar surfaces， as well as oil-water and gas-water interfacial tension， under relatively low temperature and pressure conditions using molecular dynamics simulation. After validating the high consistency between the simulation results and experimental data， we expand this method to high temperature and pressure conditions to simulate the corresponding variations in the above parameters. Furthermore， we calculate the pore-throat radii of reservoirs using the multiple linear regression method. Through systematic simulations based on the regional settings of the Junggar， Ordos， and Songliao basins， we obtain data on burial depth-varying wetting angles， interfacial tension， and pore-throat radii of sandstone， volcanic， and carbonate reservoirs under high-， medium-， and low-temperature geothermal fields in China. Accordingly， the quantitative relationships are established between these parameters and the temperature-pressure conditions of petroliferous basins. The simulation results indicate that the water wetting angles of calcite， montmorillonite， quartz， and feldspar decrease gradually with increasing temperature， suggesting enhanced hydrophilicity. In contrast， the water wetting angles of these minerals increase with pressure， leading to reduced hydrophilicity. Generally， in oil reservoirs， calcite tends to exhibit oil-wet behavior， montmorillonite shows neutrality to water-wet characteristics， while quartz and feldspar primarily display water-wet properties. The oil-water interfacial tension decreases gradually with rising temperature but increases progressively with pressure. In contrast， the gas-water interfacial tension decreases with rising temperature and declines further with increasing pressure. The pore throat radii of rocks show certain correlations with porosity and permeability， suggesting that reservoir physical properties play a significant role in fluid migration. The minerals exhibit significantly different wettability， interfacial tension， and pore-throat structures across varying geothermal fields. Their wetting angles trend downward with increasing geothermal gradient. Meanwhile， their interfacial tension also decreases gradually with increasing geothermal gradient， which reduces molecular interactions at oil-water or gas-water interfaces， thereby enhancing fluid mobility.

Key words: pore throat radius of the reservoir, capillary pressure, wetting angle of the reservoir, interfacial tension of the reservoir, molecular dynamic simulation, quantitative evaluation of the whole petroleum system, hydrocarbon migration

CLC Number:

TE122.1

Kanyuan SHI, Xiongqi PANG, Junqing CHEN, Zhangxing CHEN, Lei WANG, Tingyu PU, Liyin BAO, Shasha HUI, Huiyi XIAO, Xinxuan CUI. Variation characteristics and molecular dynamics simulation of key parameters including reservoir wettability and interfacial tension in the whole petroleum system[J]. Oil & Gas Geology, 2025, 46(4): 1107-1122.

Figures/Tables 18

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Table 3

Molecular dynamics simulation results of the wetting angle， interfacial tension， and pore-throat radii under varying temperatures and pressures"

温度/℃	压力/MPa	界面张力/（mN/m）	方解石				石英				长石				蒙脱石
			润湿角/（°）	孔喉半径/μm			润湿角/（°）	孔喉半径/μm			润湿角/（°）	孔喉半径/μm			润湿角/（°）	孔喉半径/μm
			润湿角/（°）	准噶尔盆地	鄂尔多斯盆地	松辽盆地	润湿角/（°）	准噶尔盆地	鄂尔多斯盆地	松辽盆地	润湿角/（°）	准噶尔盆地	鄂尔多斯盆地	松辽盆地	润湿角/（°）	准噶尔盆地	鄂尔多斯盆地	松辽盆地
25	0.1	30.45	111	4.497	5.008	4.904	60	5.845	6.432	6.314	35	3.244	3.696	3.604	80	2.422	5.010	4.320
25	5.0	30.74	113	4.226	4.581	4.972	62	5.530	5.942	6.391	37	3.009	3.318	3.664	81	1.657	2.728	4.756
25	10.0	30.96	115	3.966	4.183	5.041	66	5.227	5.481	6.470	38	2.786	2.972	3.726	82	1.156	1.561	5.255
25	20.0	31.30	117	3.494	3.488	5.183	69	4.670	4.662	6.632	41	2.389	2.384	3.854	84	0.606	0.601	6.447
25	40.0	32.43	120	2.711	2.424	5.479	70	3.727	3.374	6.968	45	1.757	1.534	4.122	85	0.215	0.149	9.903
25	60.0	34.05	122	2.104	1.685	5.793	72	2.974	2.442	7.321	46	1.292	0.987	4.409	87	0.099	0.060	15.654
35	0.1	28.51	109	3.944	4.689	4.245	55	5.202	6.067	5.553	34	2.767	3.413	3.025	79	1.121	3.180	1.702
35	5.0	28.79	110	3.707	4.289	4.303	60	4.922	5.605	5.621	35	2.567	3.064	3.076	79	0.809	1.811	1.847
35	10.0	30.31	111	3.479	3.917	4.364	65	4.652	5.169	5.691	38	2.377	2.744	3.128	82	0.594	1.080	2.009
35	20.0	30.97	112	3.065	3.266	4.487	68	4.156	4.398	5.833	40	2.038	2.201	3.235	83	0.341	0.446	2.388
35	40.0	31.49	115	2.378	2.270	4.743	70	3.317	3.182	6.129	43	1.499	1.417	3.461	84	0.140	0.122	3.433
35	60.0	31.88	119	1.846	1.578	5.014	71	2.647	2.303	6.439	44	1.102	0.912	3.702	86	0.072	0.052	5.055
45	0.1	27.05	108	3.460	4.391	3.675	55	4.629	5.722	4.884	33	2.361	3.152	2.540	78	0.579	2.087	0.775
45	5.0	27.13	110	3.251	4.016	3.725	59	4.380	5.286	4.944	34	2.190	2.829	2.582	79	0.438	1.239	0.830
45	10.0	27.59	113	3.052	3.667	3.777	64	4.140	4.876	5.005	35	2.028	2.534	2.626	81	0.336	0.767	0.891
45	20.0	27.59	115	2.688	3.058	3.884	67	3.699	4.148	5.130	40	1.739	2.033	2.716	82	0.209	0.338	1.032
45	40.0	29.72	117	2.086	2.126	4.106	68	2.952	3.002	5.390	40	1.279	1.308	2.905	83	0.097	0.102	1.402
45	60.0	30.47	118	1.619	1.478	4.340	69	2.356	2.172	5.664	43	0.940	0.842	3.108	83	0.055	0.047	1.944
55	0.1	25.42	105	3.035	4.111	3.181	54	4.120	5.397	4.296	31	2.014	2.910	2.132	76	0.328	1.413	0.398
55	5.0	25.78	107	2.852	3.761	3.224	55	3.898	4.986	4.348	34	1.868	2.612	2.168	80	0.258	0.872	0.422
55	10.0	27.01	108	2.677	3.434	3.270	61	3.685	4.599	4.402	35	1.730	2.340	2.205	80	0.206	0.559	0.448
55	20.0	27.61	110	2.358	2.863	3.362	62	3.292	3.912	4.512	38	1.483	1.877	2.280	81	0.137	0.262	0.507
55	40.0	29.48	117	1.830	1.990	3.554	63	2.627	2.831	4.741	40	1.091	1.208	2.439	82	0.071	0.086	0.658
55	60.0	29.81	118	1.420	1.384	3.757	63	2.097	2.049	4.981	42	0.802	0.777	2.609	82	0.044	0.042	0.867
65	0.1	24.54	104	2.662	3.850	2.753	49	3.667	5.090	3.778	30	1.718	2.687	1.790	75	0.202	0.985	0.227
65	5.0	25.54	106	2.502	3.522	2.791	54	3.469	4.703	3.824	31	1.594	2.412	1.820	77	0.164	0.629	0.238
65	10.0	25.61	107	2.348	3.216	2.830	59	3.279	4.338	3.872	32	1.476	2.160	1.851	78	0.135	0.417	0.251
65	20.0	25.83	109	2.068	2.681	2.910	60	2.930	3.690	3.969	33	1.265	1.733	1.914	79	0.095	0.207	0.279
65	40.0	26.13	115	1.605	1.864	3.076	61	2.338	2.670	4.170	34	0.931	1.115	2.048	80	0.054	0.074	0.347
65	60.0	27.11	117	1.246	1.296	3.252	62	1.866	1.933	4.381	36	0.684	0.718	2.190	82	0.036	0.038	0.438
100	60.0	26.19	111	0.787	1.029	1.962	57	1.241	1.575	2.796	33	0.392	0.543	1.187	73	0.022	0.028	0.083
130	60.0	22.57	107	0.531	0.845	1.273	50	0.875	1.322	1.902	28	0.244	0.428	0.703	72	0.017	0.023	0.037
160	60.0	21.69	102	0.359	0.694	1.029	43	0.617	1.109	1.575	23	0.151	0.337	0.543	70	0.014	0.020	0.028
190	60.0	19.26	98	0.242	0.570	0.986	36	0.435	0.930	1.516	17	0.094	0.265	0.516	69	0.013	0.017	0.027
220	70.0	18.05	95	0.144	0.390	0.733	31	0.274	0.664	1.164	14	0.050	0.167	0.360	67	0.012	0.014	0.020
250	80.0	16.52	92	0.086	0.267	0.544	26	0.172	0.474	0.894	10	0.027	0.106	0.251	65	0.011	0.013	0.017
280	90.0	14.25	90	0.051	0.183	0.404	20	0.109	0.338	0.686	6	0.014	0.067	0.175	63	0.011	0.012	0.015

Table 3

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盒子类型	组分尺寸/（nm × nm × nm）
盒子类型	方解石	蒙脱石	石英	长石
油盒子	8.00 × 3.49 × 8.25	8.00 × 3.59 × 8.03	8.00 × 3.24 × 8.90	8.00 × 3.89 × 7.40
油-水盒子	25.10 × 3.49 × 15.73	25.80 × 3.59 × 14.89	25.53 × 3.24 × 16.67	25.73 × 3.89 × 13.78
矿物	25.10 × 3.49 × 0.92	25.80 × 3.59 × 1.87	25.53 × 3.24 × 3.82	25.73 × 3.89 × 1.29
最终模型	25.10 × 3.49 × 18.06	25.80 × 3.59 × 17.37	25.53 × 3.24 × 30.22	25.73 × 3.89 × 21.55

原子类型	ε/（kcal/mol）	δ/Å	q/e	摩尔质量/（g/mol）
Ca（方解石）	0.439 0	0.275 7	2.000 0	40.078 0
C（方解石）	0.241 1	0.303 3	1.123 3	12.010 7
O（方解石）	0.879 0	0.289 5	-1.041 1	15.999 4
H（蒙脱石，—OH）	0	0	0.425 0	1.007 9
O（蒙脱石，—OH）	0.650 2	0.316 6	-0.950 0	15.999 4
Mg（蒙脱石）	3.778 1 × 10^-6	0.526 4	1.360 0	24.305 0
Al（蒙脱石）	5.563 9 × 10^-6	0.427 1	1.575 0	26.981 5
Si（蒙脱石）	7.700 7 × 10^-6	0.330 2	2.100 0	28.085 5
Na（蒙脱石）	0.544 3	0.004 2	1.000 0	22.989 8
Si（石英）	7.700 7 × 10^-6	0.330 2	2.100 0	28.085 5
O（石英，桥接氧）	0.650 2	0.316 6	-1.050 0	15.999 4
K（长石）	0.418 4	0.333 4	1.000 0	39.098 3
Al（长石）	5.563 9 × 10^-6	0.427 1	1.575 0	26.981 5
Si（长石）	7.700 7 × 10^-6	0.330 2	2.100 0	28.085 5
O（长石）	0.879 0	0.289 5	-1.041 1	15.999 4

Variation characteristics and molecular dynamics simulation of key parameters including reservoir wettability and interfacial tension in the whole petroleum system

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