用杂化粒子场分子动力学模拟嵌段共聚物在本体中的自组装
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摘要
用杂化粒子场分子动力学模拟方法模拟大体系(约56nm)长时间(100μs)的嵌段共聚物在本体中的自组装,以避免小体系的有限尺寸效应.通过调控嵌段共聚物中的嵌段数目、嵌段比例及嵌段间的相互作用参数,获得两嵌段共聚物和三嵌段共聚物在本体中的自组装结构.结果表明,模拟结果与自洽场理论、Monte-Carlo方法、耗散粒子动力学方法的模拟结果一致.
Hybrid particle-field molecular dynamics simulation method was used to simulate the selfassembly of block copolymer in bulk with large system(about 56 nm)and long time(100μs)in order to avoid the finite size effect of the small system.The self-assembled structure of diblock copolymer and triblock copolymer in bulk has been obtained by adjusting the number of blocks,the block ratio,and the interaction parameters between different blocks.The results show that the simulation results are consistent with the results of the self-consistent field theory(SCFT),the Monte Carlo method(MC),and the dissipative particle dynamics method(DPD).
Hybrid particle-field molecular dynamics simulation method was used to simulate the selfassembly of block copolymer in bulk with large system(about 56 nm)and long time(100μs)in order to avoid the finite size effect of the small system.The self-assembled structure of diblock copolymer and triblock copolymer in bulk has been obtained by adjusting the number of blocks,the block ratio,and the interaction parameters between different blocks.The results show that the simulation results are consistent with the results of the self-consistent field theory(SCFT),the Monte Carlo method(MC),and the dissipative particle dynamics method(DPD).
引文
[1]BATES F S,FREDRICKSON G H.Block Copolymer Thermodynamics:Theory and Experiment[J].Annual Review of Physical Chemistry,1990,41:525-527.
[2]BATES C M,BATES F S.50th Anniversary Perspective:Block Polymers-Pure Potential[J].Macromolecules,2017,50(1):3-22.
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[6]FREDRICKSON G H,GANESAN V,DROLET F.Field-Theoretic Computer Simulation Methods for Polymers and Complex Fluids[J].Macromolecules,2002,35(1):16-39.
[7]SRINIVAS G,DISCHER D E,KLEIN M L.Self-assembly and Properties of Diblock Copolymers by CoarseGrain Molecular Dynamics[J].Nature Materials,2004,3(9):638-644.
[8]KLEIN M L,SHINODA W.Large-Scale Molecular Dynamics Simulations of Self-assembling Systems[J].Science,2008,321:798-800.
[9]GAVRILOV A A,KUDRYAVTSEV Y V,CHERTOVICH A V.Phase Diagrams of Block Copolymer Melts by Dissipative Particle Dynamics Simulations[J].The Journal of Chemical Physics,2013,139(22):224901-1-224901-10.
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[11]MATSEN M W,SCHICK M.Stable and Unstable Phases of a Diblock Copolymer Melt[J].Physical Review Letters,1994,72(16):2660-2663.
[12]KHANDPUR A K,FOERSTER S,BATES F S,et al.Polyisoprene-Polystyrene Diblock Copolymer Phase Diagram near the Order-Disorder Transition[J].Macromolecules,1995,28(26):8796-8806.
[13]RYU J H,WEE H S,LEE W B.Molecular Dynamics Study on Microstructures of Diblock Copolymer Melts with Soft Potential and Potential Recovery[J].Physical Review E,2016,94(3):032501-1-032501-6.
[14]NAGPAL U,DETCHEVERRY F A,NEALEY P F,et al.Morphologies of Linear Triblock Copolymers from Monte Carlo Simulations[J].Macromolecules,2011,44(13):5490-5497.
[15]XU Weiquan,JIANG Kai,ZHANG Pingwen,et al.A Strategy to Explore Stable and Metastable Ordered Phases of Block Copolymers[J].The Journal of Physical Chemistry B,2013,117(17):5296-5305.
[16]MILANO G,KAWAKATSU T.Hybrid Particle-Field Molecular Dynamics Simulations for Dense Polymer Systems[J].The Journal of Chemical Physics,2009,130(21):214106-1-214106-8.
[17]ZHAO Ying,de NICOLA A,KAWAKATSU T,et al.Hybrid Particle-Field Molecular Dynamics Simulations:Parallelization and Benchmarks[J].Journal of Computational Chemistry,2012,33(8):868-880.
[18]de NICOLA A,ZHAO Ying,KAWAKATSU T,et al.Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids[J].Journal of Chemical Theory and Computation,2011,7(9):2947-2962.
[19]de NICOLA A,KAWAKATSU T,MILANO G.A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures[J].Macromolecular Chemistry and Physics,2013,214(17):1940-1950.
[20]PIZZIRUSSO A,de NICOLA A,SEVINK G,et al.Biomembrane Solubilization Mechanism by Triton X-100:A Computational Study of the Three Stage Model[J].Physical Chemistry Chemical Physics,2017,19(44):29780-29794.
[21]ZHAO Ying,MILANO G,CONG Yue,et al.Self-assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template:Hybrid Particle-Field Molecular Dynamics Simulation[J].The Journal of Physical Chemistry C,2015,119(44):25009-25022.
[22]ZHAO Y,BYSHKIN M,CONG Y,et al.Self-assembly of Carbon Nanotubes in Polymer Melts:Simulation of Structural and Electrical Behaviour by Hybrid Particle-Field Molecular Dynamics[J].Nanoscale,2016,8(34):15538-15552.
[23]MATSEN M W,BATES F S.Unifying Weak-and Strong-Segregation Block Copolymer Theories[J].Macromolecules,1996,29(4):1091-1098.
[24]TANG Ping,QIU Feng,ZHANG Hongdong,et al.Morphology and Phase Diagram of Complex Block Copolymers:ABC Linear Triblock Copolymers[J].The Journal of Physical Chemistry B,2004,108(24):8434-8438.
[25]GROOT R D,MADDEN T J.Dynamic Simulation of Diblock Copolymer Microphase Separation[J].The Journal of Chemical Physics,1998,108(20):8713-8724.
[26]LI Xuejin,GUO Jiayi,LIU Yuan,et al.Microphase Separation of Diblock Copolymer Poly(Styrene-B-Isoprene):A Dissipative Particle Dynamics Simulation Study[J].The Journal of Chemical Physics,2009,130(7):074908-1-074908-7.
[2]BATES C M,BATES F S.50th Anniversary Perspective:Block Polymers-Pure Potential[J].Macromolecules,2017,50(1):3-22.
[3]李占伟,贾晓溪,张静,等.嵌段共聚物纳米结构设计的计算机模拟研究[J].高分子学报,2011,42(9):973-984.(LI Zhanwei,JIA Xiaoxi,ZHANG Jing,et al.Designing Nano-structures of Block Copolymers via Computer Simulation[J].Acta Polymerica Sinica,2011,42(9):973-984.)
[4]钱虎军,焦贵省,李延春,等.多分散性对嵌段共聚物微观相行为影响的耗散粒子动力学模拟研究进展[J].高分子学报,2016,47(8):1011-1020.(QIAN Hujun,JIAO Guisheng,LI Yanchun,et al.A Mini Review of the Dissipative Particle Dynamics Study of the Polydispersity Effect on the Phase Behavior of Block Copolymers[J].Acta Polymerica Sinica,2016,47(8):1011-1020.)
[5]ALLEN M P,TILDESLEY D J.Computer Simulation of Liquids[M].Oxford:Oxford University Press,1989.
[6]FREDRICKSON G H,GANESAN V,DROLET F.Field-Theoretic Computer Simulation Methods for Polymers and Complex Fluids[J].Macromolecules,2002,35(1):16-39.
[7]SRINIVAS G,DISCHER D E,KLEIN M L.Self-assembly and Properties of Diblock Copolymers by CoarseGrain Molecular Dynamics[J].Nature Materials,2004,3(9):638-644.
[8]KLEIN M L,SHINODA W.Large-Scale Molecular Dynamics Simulations of Self-assembling Systems[J].Science,2008,321:798-800.
[9]GAVRILOV A A,KUDRYAVTSEV Y V,CHERTOVICH A V.Phase Diagrams of Block Copolymer Melts by Dissipative Particle Dynamics Simulations[J].The Journal of Chemical Physics,2013,139(22):224901-1-224901-10.
[10]LEIBLER L.Theory of Microphase Separation in Block Copolymers[J].Macromolecules,1980,13(6):1602-1617.
[11]MATSEN M W,SCHICK M.Stable and Unstable Phases of a Diblock Copolymer Melt[J].Physical Review Letters,1994,72(16):2660-2663.
[12]KHANDPUR A K,FOERSTER S,BATES F S,et al.Polyisoprene-Polystyrene Diblock Copolymer Phase Diagram near the Order-Disorder Transition[J].Macromolecules,1995,28(26):8796-8806.
[13]RYU J H,WEE H S,LEE W B.Molecular Dynamics Study on Microstructures of Diblock Copolymer Melts with Soft Potential and Potential Recovery[J].Physical Review E,2016,94(3):032501-1-032501-6.
[14]NAGPAL U,DETCHEVERRY F A,NEALEY P F,et al.Morphologies of Linear Triblock Copolymers from Monte Carlo Simulations[J].Macromolecules,2011,44(13):5490-5497.
[15]XU Weiquan,JIANG Kai,ZHANG Pingwen,et al.A Strategy to Explore Stable and Metastable Ordered Phases of Block Copolymers[J].The Journal of Physical Chemistry B,2013,117(17):5296-5305.
[16]MILANO G,KAWAKATSU T.Hybrid Particle-Field Molecular Dynamics Simulations for Dense Polymer Systems[J].The Journal of Chemical Physics,2009,130(21):214106-1-214106-8.
[17]ZHAO Ying,de NICOLA A,KAWAKATSU T,et al.Hybrid Particle-Field Molecular Dynamics Simulations:Parallelization and Benchmarks[J].Journal of Computational Chemistry,2012,33(8):868-880.
[18]de NICOLA A,ZHAO Ying,KAWAKATSU T,et al.Hybrid Particle-Field Coarse-Grained Models for Biological Phospholipids[J].Journal of Chemical Theory and Computation,2011,7(9):2947-2962.
[19]de NICOLA A,KAWAKATSU T,MILANO G.A Hybrid Particle-Field Coarse-Grained Molecular Model for Pluronics Water Mixtures[J].Macromolecular Chemistry and Physics,2013,214(17):1940-1950.
[20]PIZZIRUSSO A,de NICOLA A,SEVINK G,et al.Biomembrane Solubilization Mechanism by Triton X-100:A Computational Study of the Three Stage Model[J].Physical Chemistry Chemical Physics,2017,19(44):29780-29794.
[21]ZHAO Ying,MILANO G,CONG Yue,et al.Self-assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template:Hybrid Particle-Field Molecular Dynamics Simulation[J].The Journal of Physical Chemistry C,2015,119(44):25009-25022.
[22]ZHAO Y,BYSHKIN M,CONG Y,et al.Self-assembly of Carbon Nanotubes in Polymer Melts:Simulation of Structural and Electrical Behaviour by Hybrid Particle-Field Molecular Dynamics[J].Nanoscale,2016,8(34):15538-15552.
[23]MATSEN M W,BATES F S.Unifying Weak-and Strong-Segregation Block Copolymer Theories[J].Macromolecules,1996,29(4):1091-1098.
[24]TANG Ping,QIU Feng,ZHANG Hongdong,et al.Morphology and Phase Diagram of Complex Block Copolymers:ABC Linear Triblock Copolymers[J].The Journal of Physical Chemistry B,2004,108(24):8434-8438.
[25]GROOT R D,MADDEN T J.Dynamic Simulation of Diblock Copolymer Microphase Separation[J].The Journal of Chemical Physics,1998,108(20):8713-8724.
[26]LI Xuejin,GUO Jiayi,LIU Yuan,et al.Microphase Separation of Diblock Copolymer Poly(Styrene-B-Isoprene):A Dissipative Particle Dynamics Simulation Study[J].The Journal of Chemical Physics,2009,130(7):074908-1-074908-7.
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