腰果酚聚氧乙烯醚磺酸钠在癸烷-水体系的分子动力学模拟
|
摘要
为揭示阴-非离子表面活性剂在油水界面的聚集行为,为三次采油中驱油用表面活性剂的选择以及有效应用提供理论指导,在癸烷-水体系中采用分子动力学方法模拟研究了腰果酚聚氧乙烯醚磺酸钠(CPES)的浓度、温度、盐浓度和种类对CPES界面活性的影响。研究结果表明,CPES的界面活性良好,饱和状态下的界面张力仅为1.83 mN/m;CPES分子结构中磺酸基的亲水性高于聚氧乙烯基,远大于醚基;CPES的耐温性较好,温度由298 K增至373 K时,界面张力最大值为16.74 mN/m;CPES的抗盐性良好,Ca~(2+)浓度由0.10增至0.35 mol/L时,CPES与水之间形成的氢键数目波动不大,界面张力范围为12.605±1.745 mN/m,其抗盐性顺序为Na~+>Ca~(2+)>Mg~(2+)。CPES具有优良的界面活性以及较强的耐温抗盐性,可望用作驱油用表面活性剂。
In order to reveal the aggregation behavior of anionic-nonionic surfactant in oil-water interface,and provide theoretical guidance for the selection and application of surfactant in tertiary oil recovery, the interfacial properties of cardanol polyoxyethylene ether sulfonate(CPES)in decane-water system were studied by molecular dynamics simulation in terms of CPES concentration,temperature,salt concentration and types. The results showed that CPES had excellent interfacial activity. The interfacial tension was 1.83 mN/m when CPES was in saturated solution. The sulfonic group was main hydrophilic group of CPES.CPES had excellent temperature resistance. When the temperature ranged from 298 K to 373 K,the maximum interfacial tension was 16.74 mN/m. CPES had fine salt tolerance. When the concentration of Ca~(2+)increased from 0.10 to 0.35 mol/L,the number of hydrogen bonds between CPES and H_2O was almost the same,and the range of interfacial tension was 12.605±1.745 mN/m. Three cations were arranged according to their influence on interfacial property of CPES in following order:Na~+>Ca~(2+)> Mg~(2+). CPES had excellent interfacial activity and strong temperature resistance and salt tolerance,which was a good alternative surfactant used in oilfield exploitation.
In order to reveal the aggregation behavior of anionic-nonionic surfactant in oil-water interface,and provide theoretical guidance for the selection and application of surfactant in tertiary oil recovery, the interfacial properties of cardanol polyoxyethylene ether sulfonate(CPES)in decane-water system were studied by molecular dynamics simulation in terms of CPES concentration,temperature,salt concentration and types. The results showed that CPES had excellent interfacial activity. The interfacial tension was 1.83 mN/m when CPES was in saturated solution. The sulfonic group was main hydrophilic group of CPES.CPES had excellent temperature resistance. When the temperature ranged from 298 K to 373 K,the maximum interfacial tension was 16.74 mN/m. CPES had fine salt tolerance. When the concentration of Ca~(2+)increased from 0.10 to 0.35 mol/L,the number of hydrogen bonds between CPES and H_2O was almost the same,and the range of interfacial tension was 12.605±1.745 mN/m. Three cations were arranged according to their influence on interfacial property of CPES in following order:Na~+>Ca~(2+)> Mg~(2+). CPES had excellent interfacial activity and strong temperature resistance and salt tolerance,which was a good alternative surfactant used in oilfield exploitation.
引文
[1]孙焕泉.胜利油田三次采油技术的实践与认识[J].石油勘探与开发,2006,33(3):262-266.
[2]石静,吕凯,苑世领.支链烷基苯磺酸盐在油水界面的分子动力学模拟[J].山东大学学报(工学版),2012,42(2):77-81.
[3]陈贻建.阴-非离子表面活性剂抗Ca2+机理[D].济南:山东大学,2014:41-93.
[4]陈玉萍,丁伟,于涛,等.新型甜菜碱型两性离子表面活性剂界面行为的分子动力学模拟[J].石油学报(石油加工),2012,28(4):591-597.
[5]郭营艳.表面活性剂在油水界面上聚集行为的介观模拟研究[D].青岛:中国海洋大学,2014:8-36.
[6]唐红娇,侯吉瑞,赵凤兰,等.油田用非离子型及阴-非离子型表面活性剂的应用进展[J].油田化学,2011,28(1):115-117.
[7]VAN DER SPOEL D,LINDAHL E,HESS B,et al.GROMACS:fast,flexible,and free[J].J Comput Chem,2005,26(16):1701-1718.
[8]KUTZNER C,VAN DER SPOEL D,FECHNER M,et al.Speeding up parallel GROMACS on high-latency networks[J].J Comput Chem,2007,28(12):2075-2084.
[9]HESS B,KUTZNER C,VAN DER SPOEL D,et al.GROMACS4:algorithms for highly efficient,load-balanced,and scalable molecular simulation[J].J Chem Comput,2008,4(3):435-447.
[10]OOSTENBRINK C,VILLA A,MARK A E,et al.A biomolecular force field based on the free enthalpy of hydration and solvation:the GROMOS force-field parameter sets 53A5and 53A6[J].J Comput Chem,2004,25(13):1656-1676.
[11]GORDON M S,SCHMIDT M W.Advances in electronic structure theory:GAMESS a decade later[M]//DYKSTRA C E,FRENKING G,KIM K S,et al.Theory and applications of computational chemistry:the first forty years.Elsevier,2005:1167-1189.
[12]SCHMIDT M W,BALDRIDGE K K,BOATZJ A,et al.General atomic and molecular electronic structure system[J].J Comput Chem,1993,14(11):1347-1363.
[13]丁伟,高翔.表面活性剂GROMOS53a6力场参数文件的构建[J].精细石油化工进展,2014,14(3):1-4.
[14]MARTINEZ L,ANDRADE R,BIRGIN E G,et al.PACKMOL:a package for building initial configurations for molecular dynamics simulations[J].J Comput Chem,2009,30(13):2157-2164.
[15]DARDEN T,YORK D,PEDERSEN L.Particle mesh Ewald:an N·log(N)method for Ewald sums in large systems[J].J Chem Phys,1993,98(12):10089-10092.
[16]欧志英,严克明.共轭梯度法和最速下降法的混合算法[J].甘肃工业大学学报,1999,25(1):89-91.
[17]FLETCHER R,REEVES C M.Function minimization by conjugate gradients[J].Comput J,1964,7(2):149-154.
[18]BUSSI G,DONADIO D,PARRINELLO M.Canonical sampling through velocity-rescaling[J].J Chem Phys,2007,126(1):014101-1-7.
[19]BERENDSEN H J C,POSTMA J P M,VAN GUNSTEREN W F,et al.Molecular dynamics with coupling to an external bath[J].J Chem Phys,1984,81(8):3684-3690.
[20]NOSE S.A unified formulation of the constant temperature molecular dynamics methods[J].J Chem Phys,1984,81(1):511-519.
[21]HOOVER W.Canonical dynamics:equilibrium phase-space distributions[J].Phys Rev A,1985,31(3):1695-1697.
[22]PARRINELLO M,RAHMAN A.Polymorphic transitions in single crystals:a new molecular dynamics method[J].J Appl Phys,1981,52(12):7182-7190.
[23]高翔.腰果酚甜菜碱型表面活性剂结构性质研究[D].大庆:东北石油大学,2013:6-26.
[24]CHEN F,SMITH P E.Theory and computer simulation of solute effects on the surface tension of liquids[J].J Phys Chem B,2008,112(30):8975-8984.
[25]JANG S S,LIN S-T,MAITI P K,et al.Molecular dynamics study of a surfactant-mediated decane-water interface:effect of molecular architecture of alkyl benzene sulfonate[J].J Phys Chem B,2004,108(32):12130-12140.
[26]陈宗淇,王光信,徐桂英.胶体与界面化学[M].北京:高等教育出版社,2001:231-232.
[27]杜世宇.饱和腰果酚聚氧乙烯醚磺酸盐的界面性能[J].油气田地面工程,2014,33(5):41.
[28]王峰,艾池,曲广淼,等.十二烷基磺丙基甜菜碱表面活性剂的气液界面聚集行为分子动力学模拟[J].计算机与应用化学,2014,31(7):834-835.
[29]沈钟,王果庭.胶体与表面化学:第2版[M].北京:化学工业出版社,1997:347-349.
[30]ROSEN M J,KUNJAPPU J T.Surfactants and interfacial phenomena[M].4th ed.John Wiley&Sons,2012:500-501.
[31]潘斌林.APEC(Na)降低油水界面张力影响因素研究[J].油田化学,2014,31(1):95-97.
[32]杨文新,沙鸥,何建华,等.耐温抗盐阴-非离子表面活性剂研究及应用[J].油田化学,2013,30(3):416-419.
[33]陈品.盐的种类和浓度对两性离子表面活性剂自组装影响的分子动力学模拟[D].广州:华南理工大学,2014:34-49.
[34]赵涛涛.阴离子表面活性剂与无机盐的相互作用[D].济南:山东大学,2010:32-46.
[35]赵涛涛,宫厚健,徐桂英,等.阴离子表面活性剂在水溶液中的耐盐机理[J].油田化学,2010,27(1):112-117.
[36]曹绪龙,吕凯,崔晓红,等.阴离子表面活性剂与阳离子的相互作用[J].物理化学学报,2010,26(7):1959-1964.
[2]石静,吕凯,苑世领.支链烷基苯磺酸盐在油水界面的分子动力学模拟[J].山东大学学报(工学版),2012,42(2):77-81.
[3]陈贻建.阴-非离子表面活性剂抗Ca2+机理[D].济南:山东大学,2014:41-93.
[4]陈玉萍,丁伟,于涛,等.新型甜菜碱型两性离子表面活性剂界面行为的分子动力学模拟[J].石油学报(石油加工),2012,28(4):591-597.
[5]郭营艳.表面活性剂在油水界面上聚集行为的介观模拟研究[D].青岛:中国海洋大学,2014:8-36.
[6]唐红娇,侯吉瑞,赵凤兰,等.油田用非离子型及阴-非离子型表面活性剂的应用进展[J].油田化学,2011,28(1):115-117.
[7]VAN DER SPOEL D,LINDAHL E,HESS B,et al.GROMACS:fast,flexible,and free[J].J Comput Chem,2005,26(16):1701-1718.
[8]KUTZNER C,VAN DER SPOEL D,FECHNER M,et al.Speeding up parallel GROMACS on high-latency networks[J].J Comput Chem,2007,28(12):2075-2084.
[9]HESS B,KUTZNER C,VAN DER SPOEL D,et al.GROMACS4:algorithms for highly efficient,load-balanced,and scalable molecular simulation[J].J Chem Comput,2008,4(3):435-447.
[10]OOSTENBRINK C,VILLA A,MARK A E,et al.A biomolecular force field based on the free enthalpy of hydration and solvation:the GROMOS force-field parameter sets 53A5and 53A6[J].J Comput Chem,2004,25(13):1656-1676.
[11]GORDON M S,SCHMIDT M W.Advances in electronic structure theory:GAMESS a decade later[M]//DYKSTRA C E,FRENKING G,KIM K S,et al.Theory and applications of computational chemistry:the first forty years.Elsevier,2005:1167-1189.
[12]SCHMIDT M W,BALDRIDGE K K,BOATZJ A,et al.General atomic and molecular electronic structure system[J].J Comput Chem,1993,14(11):1347-1363.
[13]丁伟,高翔.表面活性剂GROMOS53a6力场参数文件的构建[J].精细石油化工进展,2014,14(3):1-4.
[14]MARTINEZ L,ANDRADE R,BIRGIN E G,et al.PACKMOL:a package for building initial configurations for molecular dynamics simulations[J].J Comput Chem,2009,30(13):2157-2164.
[15]DARDEN T,YORK D,PEDERSEN L.Particle mesh Ewald:an N·log(N)method for Ewald sums in large systems[J].J Chem Phys,1993,98(12):10089-10092.
[16]欧志英,严克明.共轭梯度法和最速下降法的混合算法[J].甘肃工业大学学报,1999,25(1):89-91.
[17]FLETCHER R,REEVES C M.Function minimization by conjugate gradients[J].Comput J,1964,7(2):149-154.
[18]BUSSI G,DONADIO D,PARRINELLO M.Canonical sampling through velocity-rescaling[J].J Chem Phys,2007,126(1):014101-1-7.
[19]BERENDSEN H J C,POSTMA J P M,VAN GUNSTEREN W F,et al.Molecular dynamics with coupling to an external bath[J].J Chem Phys,1984,81(8):3684-3690.
[20]NOSE S.A unified formulation of the constant temperature molecular dynamics methods[J].J Chem Phys,1984,81(1):511-519.
[21]HOOVER W.Canonical dynamics:equilibrium phase-space distributions[J].Phys Rev A,1985,31(3):1695-1697.
[22]PARRINELLO M,RAHMAN A.Polymorphic transitions in single crystals:a new molecular dynamics method[J].J Appl Phys,1981,52(12):7182-7190.
[23]高翔.腰果酚甜菜碱型表面活性剂结构性质研究[D].大庆:东北石油大学,2013:6-26.
[24]CHEN F,SMITH P E.Theory and computer simulation of solute effects on the surface tension of liquids[J].J Phys Chem B,2008,112(30):8975-8984.
[25]JANG S S,LIN S-T,MAITI P K,et al.Molecular dynamics study of a surfactant-mediated decane-water interface:effect of molecular architecture of alkyl benzene sulfonate[J].J Phys Chem B,2004,108(32):12130-12140.
[26]陈宗淇,王光信,徐桂英.胶体与界面化学[M].北京:高等教育出版社,2001:231-232.
[27]杜世宇.饱和腰果酚聚氧乙烯醚磺酸盐的界面性能[J].油气田地面工程,2014,33(5):41.
[28]王峰,艾池,曲广淼,等.十二烷基磺丙基甜菜碱表面活性剂的气液界面聚集行为分子动力学模拟[J].计算机与应用化学,2014,31(7):834-835.
[29]沈钟,王果庭.胶体与表面化学:第2版[M].北京:化学工业出版社,1997:347-349.
[30]ROSEN M J,KUNJAPPU J T.Surfactants and interfacial phenomena[M].4th ed.John Wiley&Sons,2012:500-501.
[31]潘斌林.APEC(Na)降低油水界面张力影响因素研究[J].油田化学,2014,31(1):95-97.
[32]杨文新,沙鸥,何建华,等.耐温抗盐阴-非离子表面活性剂研究及应用[J].油田化学,2013,30(3):416-419.
[33]陈品.盐的种类和浓度对两性离子表面活性剂自组装影响的分子动力学模拟[D].广州:华南理工大学,2014:34-49.
[34]赵涛涛.阴离子表面活性剂与无机盐的相互作用[D].济南:山东大学,2010:32-46.
[35]赵涛涛,宫厚健,徐桂英,等.阴离子表面活性剂在水溶液中的耐盐机理[J].油田化学,2010,27(1):112-117.
[36]曹绪龙,吕凯,崔晓红,等.阴离子表面活性剂与阳离子的相互作用[J].物理化学学报,2010,26(7):1959-1964.