温度可迁移的高分子体系系统粗粒化模型的构建
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- 英文论文题名：Constructing the temperature-transferable coarse-grained model for polymers
- 论文作者：郭洪霞 ; 高培源 ; 肖强
- 英文论文作者：Hongxia Guo ; Peiyuan Gao ; Qiang Xiao ; Institute of Chemistry ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院化学研究所;
- 论文关键词：系统粗粒化 ; 高分子模拟 ; 力场温度迁移性
- 会议召开时间：2016-08-25
- 会议录名称：中国化学会2016年软物质理论计算与模拟会议论文摘要集
- 语种：中文
- 分类号：O631.11
- 学会代码：ZGHY
- 会议名称：中国化学会2016年软物质理论计算与模拟会议
- 会议地点：中国天津
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：2
- 文件大小：204k
- 原文格式：D
- 会议级别：全国
摘要
系统粗粒化模型的构建在高分子体系模拟中具有重要意义,是建立高分子材料结构与性能间的关联、实现从单分子设计到材料加工这一"终极目标"的必经之路。近年发展的粗粒化方法不能同时重现真实体系的结构性质和热力学性质,所得的粗粒化力场不具备温度可迁移性,不能用来研究高分子领域内重要的科学问题--相行为(结晶、玻璃化等)及相变温度与分子结构的关系。因此,提高粗粒化模型的温度可迁移性是粗粒化方法发展中的热点和难点之一。近年来我们发展了一种新型的结构基与热力学基混合系统粗粒化分子动力学模拟方法。此方法首先被应用于液晶体系,我们发现使用此方法建立的4'-正戊基-4-氰基联苯(5CB)粗粒化模型不仅能够重现出建模条件下的实验密度和体系相结构,还能准确重复出该体系及其同系物在其他温度条件下的相态和相转变温度。最近,我们将此方法应用于高分子体系如聚丁二烯和聚苯乙烯等[1,2],发现所建立的相应粗粒化模型还可以重复出聚丁二烯体系的结晶结构和聚苯乙烯的玻璃化转变行为以及多重性质(力学和线性区流变学性质等)。以上结果证明我们的新型混合系统粗粒化方法所建立的系统粗粒化模型具有良好的温度可迁移性,在多尺度模拟研究高分子真实体系的相变机制以及高分子加工过程中的物性预测和结构-性质关系研究等方面将具有广阔的应用前景。
The utility of systematic coarse-grained(CG) model in simulations of polymer systems has been well established,while how to improve the temperature transferability of CG model is still a big challenge in the community of molecular simulation.Recently we developed a novel combined structure-based and thermodynamic quantity-based systematic CG molecular dynamics simulation method.Firstly it is applied to the 4-cyano-4′-pentylbiphenyl(5CB) molecule.We found that the results from CG simulations not only correctly reproduce the experimental density and the nematic LC state at 300 K and 1 atm but also the phase states for 5CB and its homologues at other temperatures match well the underlying atomistic models.Very recently we built other CG models of polymers as polybutadiene and polystyrene with the same CG approach,which can reproduce the crystalline phase of polybutadiene as wellthe glass transition of polystyrene.These results verified that the derived CG force field exhibits good state-point transferability and the combined structure-based and thermodynamic quantity-based CG method can be used to derive an optimized CG force field for multi-scale simulation of polymer systems under different thermodynamic conditions.
The utility of systematic coarse-grained(CG) model in simulations of polymer systems has been well established,while how to improve the temperature transferability of CG model is still a big challenge in the community of molecular simulation.Recently we developed a novel combined structure-based and thermodynamic quantity-based systematic CG molecular dynamics simulation method.Firstly it is applied to the 4-cyano-4′-pentylbiphenyl(5CB) molecule.We found that the results from CG simulations not only correctly reproduce the experimental density and the nematic LC state at 300 K and 1 atm but also the phase states for 5CB and its homologues at other temperatures match well the underlying atomistic models.Very recently we built other CG models of polymers as polybutadiene and polystyrene with the same CG approach,which can reproduce the crystalline phase of polybutadiene as wellthe glass transition of polystyrene.These results verified that the derived CG force field exhibits good state-point transferability and the combined structure-based and thermodynamic quantity-based CG method can be used to derive an optimized CG force field for multi-scale simulation of polymer systems under different thermodynamic conditions.
引文
[1]Gao,P.;Guo,H.,Phys.Chem.Chem.Phys.2015,17:31693
[2]Gao,P.;Guo,H.,Polymer 2015,69:25
[2]Gao,P.;Guo,H.,Polymer 2015,69:25