分子动力学模拟方解石和白云石润湿性
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摘要
利用分子动力学模拟研究油水分子在方解石和白云石表面的吸附,分析体系的平衡构型、相对浓度、径向分布函数和吸附能,研究方解石和白云石的亲水性并对比二者差异.根据油水分子吸附规律分析方解石/白云石-油水体系作用机理.研究表明:白云石-油水体系更易达到热力学稳定状态并且体系更加稳定;方解石和白云石表面均能够优先吸附水分子并在表面形成双层结构的水膜.其中,白云石表面对水分子吸附强度大于方解石;稳定吸附过程分为两步:范德华力、静电力和O(CaCO_3, CaMg(CO_3)_2)-H(H_2O)氢键共同影响下水分子向晶体表面移动并吸附形成紧密吸附层; O(H_2O)-H(H_2O)氢键作用下游离的H_2O向晶体表面靠近形成扩散层.从分子尺度解释方解石/白云石亲水特性,为碳酸盐岩储层润湿性研究奠定理论基础.
We studied adsorption characteristics of oil-water system on calcite and dolomite surface with molecular dynamic simulation. To study wettability of calcite/dolomite surfaces, we analyzed equilibrium conformation, relative concentration, radial distribution function and adsorption energy of calcite/dolomite-oil/water system. Then, we proposed a two-step adsorption mechanism. It shows that dolomite-oil/water system is more easily to achieve thermodynamic stability and is more stable; A water film is formed on calcite and dolomite surfaces, which is a double-layer structure; There are interactions among oil molecules, water molecules and the crystal surface; Attraction of dolomite surface to oil and water molecules is stronger than calcite. Finally, we divided the adsorption process into two steps: Water molecules adsorbed on crystal surfaces form a tightly adsorbed layer under van der Waals forces, electrostatic forces and O(CaCO_3,CaMg(CO_3)_2)-H(H_2O) hydrogen bonds. In addition, the remaining water molecules move to the crystal surface form a diffusion layer under the influence of O(H_2O)-H(H_2O) hydrogen bonds. It reveals wettability formation and alteration mechanisms on calcite and dolomite surface, which paves a foundation of further enhance oil reovery.
We studied adsorption characteristics of oil-water system on calcite and dolomite surface with molecular dynamic simulation. To study wettability of calcite/dolomite surfaces, we analyzed equilibrium conformation, relative concentration, radial distribution function and adsorption energy of calcite/dolomite-oil/water system. Then, we proposed a two-step adsorption mechanism. It shows that dolomite-oil/water system is more easily to achieve thermodynamic stability and is more stable; A water film is formed on calcite and dolomite surfaces, which is a double-layer structure; There are interactions among oil molecules, water molecules and the crystal surface; Attraction of dolomite surface to oil and water molecules is stronger than calcite. Finally, we divided the adsorption process into two steps: Water molecules adsorbed on crystal surfaces form a tightly adsorbed layer under van der Waals forces, electrostatic forces and O(CaCO_3,CaMg(CO_3)_2)-H(H_2O) hydrogen bonds. In addition, the remaining water molecules move to the crystal surface form a diffusion layer under the influence of O(H_2O)-H(H_2O) hydrogen bonds. It reveals wettability formation and alteration mechanisms on calcite and dolomite surface, which paves a foundation of further enhance oil reovery.
引文
[1] 张宁宁,何登发,孙衍鹏,等.全球碳酸盐岩大油气田分布特征及其控制因素[J].中国石油勘探,2014,19(6):54-64.
[2] 李朋威,罗平,宋金民,等.微生物碳酸盐岩储层特征与主控因素—以塔里木盆地西北缘上震旦统一下寒武统为例[J].石油学报,2015,36(9):1074-1089.
[3] MOHAN K,GUPTA R,MOHANTY K K.Wettability altering secondary oil recovery in carbonate rocks [J].Energy & Fuels,2011,25:3966-3973.
[4] KALLEL W,VAN M I J,SORBIEA K S,et al.Modelling the effect of wettability distributions on oil recovery from microporous carbonate reservoirs [J].Advances in Water Resources,2016,95:317-328.
[5] 吴志宏,牟伯中,王修林,等.油藏润湿性及其测定方法[J].油田化学,2011,18(1):90-96.
[6] ROMERO M I,GAMAGE P,JIANG H F,et al.Study of low-salinity waterflooding for single- and two-phase experiments in Berea sandstone cores [J].Journal of Petroleum Science and Engineering,2013,110:149-154.
[7] 曹立迎,孙建芳,徐婷,等.碳酸盐岩油藏岩石润湿性评价实验研究[J].油气地质与采收率,2014,21(4):89-92.
[8] ZOU J H,YE Z Q,CAO B Y.Effects of potential models on thermal properties of graphene in molecular dynamics simulations [J].Chinese Journal of Computational Physics,2017,34(2):221-229.
[9] FREEMAN C L,ASTERIADIS I,YANG M,et al.Interactions of organic molecules with calcite and magnesite surfaces [J].J Phys Chem C,2009,113:3666-3673.
[10] GUO D C,LI S,YAN M Z,et al.A molecular dynamics study of chemisorption of C2 clusters on diamond (111) surface [J].Chinese Journal of Computational Physics,2011,28(1):99-104.
[11] LIU B,SHI J Q,SHEN Y,et al.A molecular dynamics simulation of methane adsorption in graphite slit-pores [J].Chinese Journal of Computational Physics,2013,30(5):692-698.
[12] HOMMA Y,CHIASHI S,YAMAMOTO T,et al.Photoluminescence measurements and molecular dynamics simulations of water adsorption on the hydrophobic surface of a carbon nanotube in water vapor [J].Physical Review Letters,2013,110:157402-1-3.
[13] WOLYHERS M,DI T D,DU Z,et al.Calcite surface structure and reactivity:Molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface [J].Physical Chemistry Chemical Physics,2012,14:15145-15157.
[14] 徐尧,刘跃龙,刘够生.水分子在白云母表面吸附的分子动力学模拟[J].化工学报,2014,65(12):4814-4822.
[15] 闵凡飞,陈军,彭陈亮,等.煤泥水中微细高岭石/蒙脱石颗粒表面水化分子动力学模拟研究[J].煤炭学报,2018,43(1):242-249.
[16] LIU Q,YUAN S L,YAN H,et al.Mechanism of oil detachment from a silica surface in aqueous surfactant solutions:Molecular dynamics simulations [J].Journal of Physical Chemistry B,2012,116:2867-2875.
[17] BYEONG J C,SEUNG G L,JI I C,et al.Adsorption of carboxylate on calcium carbonate (1 0 1 4) surface:Molecular simulation approach [J].Colloids & Surfaces A:Physicochemical & Engineering Aspects,2015,474:9-17.
[18] LI X F,XUE Q Z,WU T T,et al.Oil detachment from silica surface modified by carboxy groups in aqueous cetyltriethylammonium bromide solution [J].Applied Surface Science,2015,353:1103-1111.
[19] SUN H.COMPASS:An ab initio force-field optimized for condensed phase applications-Overview with details on alkane and benzene compounds [J].Journal of Physical Chemistry B,1998,102 (38):7338-7364.
[20] 苑世领,张恒,张冬菊.分子模拟—理论与实验[M].北京:化学工业出版社,2016:64-72.
[21] WEI Q H,WANG Y E,YANG M M,et al.Effects of water content on PAM/PVA interpenetrating network hydrogel performance [J].Chinese Journal of Computational Physics,2015,32(5):572-578.
[22] 赵珊茸,边秋娟,凌其聪.结晶学及矿物学[M].北京:高等教育出版社,2005:408-418.
[23] 王杰,张覃,邱跃琴,等.方解石晶体结构及表面活性位点第一性原理[J].工程科学学报,2017,39(4):487-493.
[24] MEDEIROS S K,ALBUQUERQUE E L,MAIA F F,et al.Electronic and optical properties of CaCO3 calcite,and excitons in Si@CaCO3 and CaCO3@SiO2 core-shell quantum dots [J].Journal of Physics D:Applied Physics,2007,40(18):5747-5752.
[25] LARDGE J S,DUFFY D M,GILLAN M J.Investigation of the interaction of water with the calcite (10.4) surface using ab initio simulation [J].Journal of Physical Chemistry C,2009,113:7207-7212.
[26] GAO Z Y,LI C W,SUN W,et al.Anisotropic surface properties of calcite:A consideration of surface broken bonds [J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2017,520:53-61.
[27] CAO Z F,CHEN P,YANG F,et al.Transforming structure of dolomite to enhance its ion-exchange capacity for copper (II) [J].Colloids and Surfaces A,2018,539:201-208.
[28] 张杰,寿建峰,张天付,等.白云石成因研究新方法—白云石晶体结构分析[J].沉积学报,2014,32(3):550-558.
[29] 刘集银,王自友.白云石晶体结构特征和X-射线研究[J].矿物岩石,1998,8(1):28-33.
[30] YUAN S D,WANG S Y,WANG X Y,et al.Molecular dynamics simulation of oil detachment from calcite surface in aqueous surfactant solution [J].Computational and Theoretical Chemistry,2016,1092:82-89.
[31] MARTYS N S,MOUNTAIN R D.Velocity verlet algorithm for dissipative-particle-dynamics-based models of suspensions [J].Physical Review E:Statistical Physics Plasmas Fluids & Related Interdisciplinary Topics,1999,59 (3):3733-3736.
[2] 李朋威,罗平,宋金民,等.微生物碳酸盐岩储层特征与主控因素—以塔里木盆地西北缘上震旦统一下寒武统为例[J].石油学报,2015,36(9):1074-1089.
[3] MOHAN K,GUPTA R,MOHANTY K K.Wettability altering secondary oil recovery in carbonate rocks [J].Energy & Fuels,2011,25:3966-3973.
[4] KALLEL W,VAN M I J,SORBIEA K S,et al.Modelling the effect of wettability distributions on oil recovery from microporous carbonate reservoirs [J].Advances in Water Resources,2016,95:317-328.
[5] 吴志宏,牟伯中,王修林,等.油藏润湿性及其测定方法[J].油田化学,2011,18(1):90-96.
[6] ROMERO M I,GAMAGE P,JIANG H F,et al.Study of low-salinity waterflooding for single- and two-phase experiments in Berea sandstone cores [J].Journal of Petroleum Science and Engineering,2013,110:149-154.
[7] 曹立迎,孙建芳,徐婷,等.碳酸盐岩油藏岩石润湿性评价实验研究[J].油气地质与采收率,2014,21(4):89-92.
[8] ZOU J H,YE Z Q,CAO B Y.Effects of potential models on thermal properties of graphene in molecular dynamics simulations [J].Chinese Journal of Computational Physics,2017,34(2):221-229.
[9] FREEMAN C L,ASTERIADIS I,YANG M,et al.Interactions of organic molecules with calcite and magnesite surfaces [J].J Phys Chem C,2009,113:3666-3673.
[10] GUO D C,LI S,YAN M Z,et al.A molecular dynamics study of chemisorption of C2 clusters on diamond (111) surface [J].Chinese Journal of Computational Physics,2011,28(1):99-104.
[11] LIU B,SHI J Q,SHEN Y,et al.A molecular dynamics simulation of methane adsorption in graphite slit-pores [J].Chinese Journal of Computational Physics,2013,30(5):692-698.
[12] HOMMA Y,CHIASHI S,YAMAMOTO T,et al.Photoluminescence measurements and molecular dynamics simulations of water adsorption on the hydrophobic surface of a carbon nanotube in water vapor [J].Physical Review Letters,2013,110:157402-1-3.
[13] WOLYHERS M,DI T D,DU Z,et al.Calcite surface structure and reactivity:Molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface [J].Physical Chemistry Chemical Physics,2012,14:15145-15157.
[14] 徐尧,刘跃龙,刘够生.水分子在白云母表面吸附的分子动力学模拟[J].化工学报,2014,65(12):4814-4822.
[15] 闵凡飞,陈军,彭陈亮,等.煤泥水中微细高岭石/蒙脱石颗粒表面水化分子动力学模拟研究[J].煤炭学报,2018,43(1):242-249.
[16] LIU Q,YUAN S L,YAN H,et al.Mechanism of oil detachment from a silica surface in aqueous surfactant solutions:Molecular dynamics simulations [J].Journal of Physical Chemistry B,2012,116:2867-2875.
[17] BYEONG J C,SEUNG G L,JI I C,et al.Adsorption of carboxylate on calcium carbonate (1 0 1 4) surface:Molecular simulation approach [J].Colloids & Surfaces A:Physicochemical & Engineering Aspects,2015,474:9-17.
[18] LI X F,XUE Q Z,WU T T,et al.Oil detachment from silica surface modified by carboxy groups in aqueous cetyltriethylammonium bromide solution [J].Applied Surface Science,2015,353:1103-1111.
[19] SUN H.COMPASS:An ab initio force-field optimized for condensed phase applications-Overview with details on alkane and benzene compounds [J].Journal of Physical Chemistry B,1998,102 (38):7338-7364.
[20] 苑世领,张恒,张冬菊.分子模拟—理论与实验[M].北京:化学工业出版社,2016:64-72.
[21] WEI Q H,WANG Y E,YANG M M,et al.Effects of water content on PAM/PVA interpenetrating network hydrogel performance [J].Chinese Journal of Computational Physics,2015,32(5):572-578.
[22] 赵珊茸,边秋娟,凌其聪.结晶学及矿物学[M].北京:高等教育出版社,2005:408-418.
[23] 王杰,张覃,邱跃琴,等.方解石晶体结构及表面活性位点第一性原理[J].工程科学学报,2017,39(4):487-493.
[24] MEDEIROS S K,ALBUQUERQUE E L,MAIA F F,et al.Electronic and optical properties of CaCO3 calcite,and excitons in Si@CaCO3 and CaCO3@SiO2 core-shell quantum dots [J].Journal of Physics D:Applied Physics,2007,40(18):5747-5752.
[25] LARDGE J S,DUFFY D M,GILLAN M J.Investigation of the interaction of water with the calcite (10.4) surface using ab initio simulation [J].Journal of Physical Chemistry C,2009,113:7207-7212.
[26] GAO Z Y,LI C W,SUN W,et al.Anisotropic surface properties of calcite:A consideration of surface broken bonds [J].Colloids and Surfaces A:Physicochemical and Engineering Aspects,2017,520:53-61.
[27] CAO Z F,CHEN P,YANG F,et al.Transforming structure of dolomite to enhance its ion-exchange capacity for copper (II) [J].Colloids and Surfaces A,2018,539:201-208.
[28] 张杰,寿建峰,张天付,等.白云石成因研究新方法—白云石晶体结构分析[J].沉积学报,2014,32(3):550-558.
[29] 刘集银,王自友.白云石晶体结构特征和X-射线研究[J].矿物岩石,1998,8(1):28-33.
[30] YUAN S D,WANG S Y,WANG X Y,et al.Molecular dynamics simulation of oil detachment from calcite surface in aqueous surfactant solution [J].Computational and Theoretical Chemistry,2016,1092:82-89.
[31] MARTYS N S,MOUNTAIN R D.Velocity verlet algorithm for dissipative-particle-dynamics-based models of suspensions [J].Physical Review E:Statistical Physics Plasmas Fluids & Related Interdisciplinary Topics,1999,59 (3):3733-3736.