高温高盐环境下单烃链和双烃链表面活性剂对油水界面性质影响的微观机理研究

doi:10.11949/0438-1157.20241204

摘要/Abstract

摘要：

表面活性剂对油水界面性质具有重要影响，高温高盐油藏环境严重影响表面活性剂的界面化学特性和驱油效果。为研究不同表面活性剂结构对油水界面性质的影响。采用分子动力学模拟方法研究了阴离子表面活性剂十二烷基硫酸钠（SDS）和进行基团修饰的表面活性剂SDS-B在油水界面上的微观行为和作用机理。结果表明，在SDS表面活性剂的疏水尾链中引入链烷烃，改变了表面活性剂分子在油水界面的排列方式，相较于单烃链表面活性剂，双烃链结构使表面活性剂在高温高盐环境下依旧能紧密垂直于油水界面，SDS-B具有良好的分子界面行为。同时，链烷烃基团数目的增加导致SDS分子表现出轻微的弯曲，使表面活性剂分子形成多处聚集体，有利于形成多层吸附。SDS-B头基对Ca²⁺的排斥作用明显强于SDS，径向分布函数第一峰值降低0.89，且SDS-B在Ca²⁺环境下的油水界面厚度较SDS得到改善，厚度从11.3Å升高到15.2Å，显著增强了界面稳定性，表明烃链的引入提高了表面活性剂的抗Ca²⁺盐特性。SDS-B头基易与烃链基团形成分子内氢键结构，头基水化能力提高，盐水中的阳离子受到较大的束缚力，Ca²⁺、Mg²⁺、Na⁺扩散系数分别降低了0.027×10^-4cm²/s、0.065×10^-4cm²/s、0.064×10^-4cm²/s。在复杂盐环境及更高离子浓度下SDS-B头基亲水性及界面行为均优于SDS。该研究对三次采油中新型表面活性剂的设计具有重要指导意义。

关键词: 表面活性剂, 烃链, 耐盐性, 分子动力学，油水界面, 模拟。

Abstract:

Surfactants have an important influence on the properties of oil-water interface. The environment of high temperature and high salinity reservoir seriously affects the interfacial chemical properties and oil displacement effect of surfactants. In order to study the effect of different surfactant structures on the properties of oil-water interface. The microscopic behavior and mechanism of anionic surfactant sodium dodecyl sulfate (SDS) and group-modified surfactant SDS-B at the oil-water interface were studied by molecular dynamics simulation. The results show that the introduction of alkane in the hydrophobic tail chain of SDS surfactant changes the arrangement of surfactant molecules at the oil-water interface. Compared with the single hydrocarbon chain surfactant, the double hydrocarbon chain structure makes the surfactant still closely perpendicular to the oil-water interface under high temperature and high salt environment, and SDS-B has good molecular interface behavior. At the same time, the increase in the number of alkane groups leads to a slight bending of the SDS molecules, which makes the surfactant molecules form multiple aggregates, which is conducive to the formation of multi-layer adsorption. The repulsive effect of SDS-B head group on Ca²⁺ was significantly stronger than that of SDS, and the first peak value of radial distribution function decreased by 0.89. The oil-water interface thickness of SDS-B in Ca²⁺ environment was improved compared with that of SDS, and the thickness increased from 11.3Å to 15.2Å, which significantly enhanced the interface stability, indicating that the introduction of hydrocarbon chain improved the Ca²⁺ salt resistance of surfactants. The head group of SDS-B is easy to form an intramolecular hydrogen bond structure with the hydrocarbon chain group, and the hydration ability of the head group is improved. The cations in the brine are greatly bound. The diffusion coefficients of Ca²⁺, Mg²⁺ and Na⁺ are reduced by 0.027×10^-4cm²/s, 0.065×10^-4cm²/s and 0.064×10^-4cm²/s, respectively. The hydrophilic and interfacial behavior of SDS-B headgroups is superior to that of SDS in complex salt environments and higher ionic concentrations. This study has important guiding significance for the design of new surfactants in tertiary oil recovery.

Key words: surfactant, hydrocarbon chain, salt resistance, molecular dynamics, oil-water interface, simulation

中图分类号:

TE357

刘峰, 韩春硕, 张益, 刘彦成, 郁林军, 申家伟, 高晓泉, 杨凯. 高温高盐环境下单烃链和双烃链表面活性剂对油水界面性质影响的微观机理研究[J]. 化工学报, DOI: 10.11949/0438-1157.20241204.

Feng LIU, Chunshuo HAN, Yi ZHANG, Yancheng LIU, Linjun YU, Jiawei SHEN, Xiaoquan GAO, Kai YANG. Micro-mechanism study on the effect of single and double hydrocarbon chain surfactants on oil-water interface properties under high temperature and high salt reservoir[J]. CIESC Journal, DOI: 10.11949/0438-1157.20241204.

图/表 19

图1 油、水和表面活性剂模型（表面活性剂模型从左到右分别为SDS、以及在SDS基础上进行修饰，尾链加入一个链烷烃，新的表面活性剂命名为SDS-B，彩色球代表不同的元素

Fig.1 Oil, water and surfactant model (the surfactant model is SDS from left to right, and modified on the basis of SDS, and a chain alkane is added to the tail chain. The new surfactant is named SDS-B, and the color ball represents different elements

图2 五种体系初始构型（白色（氢）、灰色（碳）、红色（氧）、黄色（硫）、紫色（钠）、绿色（氯）、粉色（钙）和深蓝色（镁））

Fig. 2 The initial configurations of the four systems ( white ( hydrogen ), gray ( carbon ), red ( oxygen ), yellow ( sulfur ), purple ( sodium ), green ( chlorine ), pink ( calcium ) and dark blue ( magnesium ) ).

表1 体系所含分子/离子个数

Table 1 Number of molecules / ions in the system

体系	体系分子/离子个数
体系1	SDS	SDS-B	n-Octadecane	H₂O	Na⁺	Ca²⁺	Mg²⁺	Cl^-	HCO₃^-
	16	0	80	1600	0	0	0	0	0
	0	16	80	1600	0	0	0	0	0
	0	0	80	1600	0	0	0	0	0
体系2	16	0	80	1600	0	12	0	24	0
	0	16	80	1600	0	12	0	24	0
	0	0	80	1600	0	12	0	24	0
体系3	16	0	80	1600	0	0	12	24	0
	0	16	80	1600	0	0	12	24	0
	0	0	80	1600	0	0	12	24	0
体系4	16	0	80	1600	24	0	0	24	0
	0	16	80	1600	24	0	0	24	0
	0	0	80	1600	24	0	0	24	0
体系5	16	0	80	1600	12	12	12	30	30
	0	16	80	1600	12	12	12	30	30
	16	0	80	1600	24	24	24	60	60
	0	16	80	1600	24	24	24	60	60

图3 表面活性剂在不同体系不同温度的分布俯视图最终快照

Fig.3 The final snapshot of the distribution of surfactants at different temperatures in different systems.

图4 300K下表面活性剂在油水界面的分布形态（a、c、e，g分别代表SDS在纯水体系、含Ca2+体系、含Mg2+体系，含Na+体系的快照；b、d、f，h分别代表SDS-B在纯水体系、含Ca2+体系、含Mg2+体系，含Na+体系的快照）

Fig.4 The distribution of surfactants at the oil-water interface at 300K (a, c, e, g) represents the snapshots of SDS in pure water system, Ca2+-containing system, Mg2+-containing system and Na+ -containing system, respectively. b, d, f, h represent the snapshots of SDS-B in pure water system, Ca2+ system, Mg2+ system and Na+ system, respectively.

图5 390K下表面活性剂在油水界面的分布形态（a、c、e，g分别代表SDS在纯水体系、含Ca2+体系、含Mg2+体系，含Na+体系的快照；b、d、f，h分别代表SDS-B在纯水体系、含Ca2+体系、含Mg2+体系，含Na+体系的快照）

Fig. 5 The distribution of surfactants at the oil-water interface ( a, c, e, g ) at 390 K represents the snapshot of SDS in pure water system, Ca2+ system, Mg2+ system and Na+ system, respectively. b, d, f, h represent the snapshots of SDS-B in pure water system, Ca2+ system, Mg2+ system and Na+ system, respectively.

图6 盐离子密度分布曲线（a-d 为含SDS的盐离子密度分布，从a-d温度分别为300K、330K、360K和390K；e-h为含SDS-B的盐离子密度分布，从e-h温度分别为300K、330K、360K和390K；System2代表Ca2+，System3代表Mg2+，System4代表Na+）

Fig.6 Salt ion density distribution curve (a-d is the salt ion density distribution containing SDS, and the temperature from a-d is 300K, 330K, 360K and 390K, respectively; the e-h is the salt ion density distribution containing SDS-B, and the temperatures from e-h are 300K, 330K, 360K and 390K, respectively. System2 represents Ca2+, System3 represents Mg2+, System4 represents Na+)

图7 盐离子与表面活性剂头基的径向分布函数

Fig.7 Radial distribution function of salt ions and surfactant head groups

图8 不同体系中油水界面构型（a-d为SDS在四种体系中的油水界面分布构型，e-h为SDS-B在四种体系中的油水界面分布构型，分别为纯水体系、含Ca2+体系、含Mg2+体系和含Na+体系。）

Fig.8 Oil-water interface configuration in different systems (a-d is the oil-water interface distribution configuration of SDS in four systems, e-h is the oil-water interface distribution configuration of SDS-B in four systems, which are pure water system, Ca2+ system, Mg2+ system and Na+ system.)

图9 不同体系中表面活性剂头基RDF（a-d为SDS的头基与水分子中的氢的径向分布函数曲线，e-h为SDS-B的头基与水分子中的氢的径向分布函数曲线，温度分别为300K、330K、360K和390K）

Fig.9 Surfactant head group RDF in different systems ( a-d is the radial distribution function curve of SDS head group and hydrogen in water molecules, e-h is the radial distribution function curve of SDS-B head group and hydrogen in water molecules, the temperatures are 300K, 330K, 360K and 390K, respectively ).

图10 含盐体系中阳离子扩散均方位移

Fig.10 Mean square displacement of cation diffusion in salt system

表2 含盐体系中阳离子扩散系数

Table 2 Cation diffusion coefficient in salt system

Cation type	Cation diffusion coefficient in SDS/(10^-4cm²/s)	Cation diffusion coefficient in SDS-B/(10^-4cm²/s)
Ca²⁺	0.169	0.142
Mg²⁺	0.127	0.062
Na⁺	0.276	0.212

图11 SDS和SDS-B在更高浓度钙盐环境下的界面形态分布快照

Fig. 11 Snapshots of interfacial morphology distribution of SDS and SDS-B in higher concentration calcium salt environments

图12 SDS在Ca2+盐环境下油水密度分布

Fig. 12 SDS oil-water density distribution in Ca2+ salt environment

图13 SDS-B在Ca2+盐环境下油水密度分布

Fig. 13 Oil-water density distribution of SDS-B in Ca2+ salt environment

图14 SDS和SDS-B在Ca2+体系中的Ca2+均方位移曲线

Fig. 14 Mean-square displacement curves of Ca2+ for SDS and SDS-B in the Ca2+ system

图15 SDS和SDS-B在复杂含盐环境中的油水界面分布快照（a为SDS在低浓度复杂含盐环境下的油水界面快照、b为SDS在高浓度复杂含盐环境下的油水界面快照、c为SDS-B在低浓度复杂含盐环境下的油水界面快照，d为SDS-B在高浓度复杂含盐环境下的油水界面快照）

Fig. 15 Snapshots of oil-water interfacial distribution of SDS and SDS-B in complex saline environments（a is a snapshot of the oil-water interface of SDS in a low concentration complex salt environment, b is a snapshot of the oil-water interface of SDS in a high concentration complex salt environment, c is a snapshot of the oil-water interface of SDS-B in a low concentration complex salt environment, and d is a snapshot of the oil-water interface of SDS-B in a high concentration complex salt environment.）

图16 SDS和SDS-B在复杂含盐环境中的油水界面分布机理图

Fig. 16 Mechanism of oil-water interfacial distribution of SDS and SDS-B in complex saline environments

图17 在复杂含盐环境中SDS和SDS-B的头基与水分子的径向分布函数

Fig. 17 Radial distribution function of head groups of SDS and SDS-B in complex saline environments with water

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