Adsorption Behavior of Heavy Oil on Montmorillonite Surface by Typical Surfactant: Molecular Dynamics Simulation

doi:10.19596/j.cnki.1001-246x.8647

Abstract

Abstract:

To investigate the adsorption mechanism of heavy oil on clay mineral surface during surfactant flooding, the microscopic mechanism of heavy oil and surfactant on montmorillonite surface under different temperatures can be explained by molecular dynamics simulation. Based on the four components (SARA) of heavy oil and sodium montmorillonite, the molecular dynamics simulation of the adsorption process is carried out after the water phase adsorbent containing surfactant molecules is added into the adsorption system. It shows that cationic surfactant tends to adsorb on the surface of montmorillonite and occupy more adsorption area, which makes the heavy oil molecules tend to separate from the surface of montmorillonite. The non-ionic surfactant does not show a tendency to adsorb towards the surface of montmorillonite during the relaxation process. Non-ionic surfactant has a high self-diffusion coefficient and thus diffuses in the adsorbent environment. High temperature disperses asphaltene aggregation nuclei in heavy oil, which facilitates heavy oil to flow away from the montmorillonite surface. However, high temperatures can also cause some surfactants more adhesion to the montmorillonite surface, resulting in surfactant loss. This study provides theoretical support for adjusting temperature and surfactant types during surfactant development and enhancing oil recovery of sensitive heavy oil reservoirs.

Key words: molecular dynamics simulation, surfactant, montmorillonite, heavy oil, adsorption behavior

Yu LI, Huiqing LIU, Yabin FENG, Xiaohu DONG, Qing WANG, Bo ZHANG. Adsorption Behavior of Heavy Oil on Montmorillonite Surface by Typical Surfactant: Molecular Dynamics Simulation[J]. Chinese Journal of Computational Physics, 2023, 40(5): 583-596.

Figures/Tables 16

Fig.1 Ball-and-stick model of sodium-montmorillonite molecules (Yellow, red, pink, green, purple, and white are silicon, oxygen, aluminum, magnesium, sodium, and hydrogen, respectively.)

Fig.2 Ball-and-stick models of the four components in heavy oil (Gray, white, blue and yellow represent carbon, hydrogen, nitrogen and sulfur atoms respectively.) (a) saturate (C12H26); (b) aromatic (C30H46); (c) resin (C50H80S); (d) asphaltene (C56H71N)

Fig.3 Ternary adsorption system with different surfactant (a) SDBS; (b) DTAB; (c) OP-10

Fig.4 Relaxation process of adsorption system (temperature 333 K) (a) SDBS; (b) DTAB; (c) OP-10

Table 1 Average distance das-mo (nm) between the centroid of asphaltene molecules and montmorillonite at different temperatures and surfactant concentrations

表活剂种类	数量	温度
表活剂种类	数量	333 K	363 K	393 K
SDBS	5	1.826	2.284	2.512
	10	2.115	2.442	2.667
	20	2.229	2.552	2.732
DTAB	5	1.812	2.244	2.417
	10	2.076	2.375	2.636
	20	2.334	2.791	2.914
OP-10	5	1.823	2.063	2.227
	10	1.778	2.015	2.294
	20	1.928	2.284	2.352

Fig.5 Adsorption heat of ternary adsorption system on the surface of montmorillonite (a)adsorption heat of SDBS system; (b)adsorption heat of DTAB system; (b)adsorption heat of OP-10 system

Fig.6 Relative concentration of asphaltenes on montmorillonite surface during heating (number of surfactant molecules 10) (a)SDBS; (b)DTAB; (c)OP-10

Fig.7 Relative concentration of asphaltenes on montmorillonite surface during increase concentration (temperature 333 K) (a)SDBS; (b)DTAB

Fig.8 Mean square displacement of three types of surfactant molecules at different temperatures

Table 2 Self-diffusivity of different types of surfactant, D(10-8 m2·s-1)

表活剂类型	333 K	363 K	393 K
SDBS	0.092 9	0.104 0	0.116 1
DTAB	0.086 5	0.084 9	0.085 5
OP-10	0.273 2	0.311 4	0.342 5

Fig.9 Relative concentrations of different types of surfactant molecules on montmorillonite surface (number of surfactant molecules 10) (a)SDBS; (b)DTAB; (c)OP-10

Fig.10 The accumulative configuration of asphaltene molecules at equilibrium (number of DTAB surfactant molecules 5) (a) staggered face-to-face stacking (F-shaped); (b) side to side stacking (T-shape)

Table 3 Average distance din (nm) between the center of mass of asphaltene molecules at different temperatures and surfactant concentrations

表活剂类型	分子个数	温度
表活剂类型	分子个数	333 K	363 K	393 K
SDBS	5	0.896	1.045	1.232
	10	0.935	1.127	1.288
	20	0.976	1.195	1.372
DTAB	5	0.903	1.011	1.247
	10	1.017	1.178	1.294
	20	1.252	1.367	1.433
OP-10	5	0.861	1.084	1.135
	10	0.861	1.084	1.135
	20	0.861	1.084	1.135

Table 4 Van der Waal energy and electrostatic potential energy of asphaltenes and surfactants on montmorillonite surface

表活剂类型	温度/K	沥青质吸附质-蒙脱石吸附剂		表活剂吸附质-蒙脱石吸附剂
表活剂类型	温度/K	静电势能/(kcal·mol^-1)	范德华势能/(kcal·mol^-1)	静电势能/(kcal·mol^-1)	范德华势能/(kcal·mol^-1)
SDBS	333	-265	-420	-6 000	82
	363	-255	-380	-6 035	85
	393	-223	-329	-6 001	86
DTAB	333	-259	-442	-5 661	16
	363	-242	-377	-5 760	33
	393	-217	-280	-5 804	47
OP-10	333	-366	-553	0	0
	363	-356	-333	0	0
	393	-344	-273	0	0

Fig.11 Hydrogen bond distribution on the montmorillonite surface (The temperature is 333 K, number of molecules is 5) (a)SDBS; (b)DTAB; (c)OP-10

Table 5 The number of hydrogen bonds between water molecules and montmorillonite

表活剂类型	分子个数	温度
表活剂类型	分子个数	333 K	363 K	393 K
SDBS	5	198	207	214
	10	220	227	233
	20	267	276	281
DTAB	5	226	220	218
	10	254	247	242
	20	288	271	263
OP-10	5	187	195	208
	10	185	196	210
	20	184	196	211

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