物理化学学报 >> 2014, Vol. 30 >> Issue (11): 2035-2042.doi: 10.3866/PKU.WHXB201409111

理论与计算化学 上一篇    下一篇

聚氨酯制备的多尺度模拟方案

孙延波1, 杨斌2, 安哲2, 于春雷3, 薛耀红4, 刘鸿1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 吉林大学中日联谊医院, 长春 130033;
    3. 吉林大学第四医院, 长春 130011;
    4. 长春理工大学计算机科学与技术学院, 长春 130022
  • 收稿日期:2014-07-26 修回日期:2014-09-11 发布日期:2014-10-30
  • 通讯作者: 薛耀红 E-mail:xueyh@cust.edu.cn
  • 基金资助:

    吉林省产业技术研究与开发项目(JF2012C022-4), 国家自然科学基金(51403022, 51273007)和吉林省科技发展计划项目(20140101096JC)资助

Multiscale Simulation Strategy for Preparing Polyurethane

SUN Yan-Bo1, YANG Bin2, AN Zhe2, YU Chun-Lei3, XUE Yao-Hong4, LIU Hong1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China;
    2 China Japan Union Hospital of Jilin University, Changchun 130033, P. R. China;
    3. The Fourth Hospital of Jilin University, Changchun 130011, P. R. China;
    4. School of Computer Science and Technology, Changchun University of Science and Technology, Changchun 130022, P. R. China
  • Received:2014-07-26 Revised:2014-09-11 Published:2014-10-30
  • Contact: XUE Yao-Hong E-mail:xueyh@cust.edu.cn
  • Supported by:

    The project was supported by the Jilin Industrial Technology Research and Development Projects, China (JF2012C022-4), National Natural Science Foundation of China (51403022, 51273007), and Jilin Province Science and Technology Development Plan, China (20140101096JC).

摘要:

针对聚氨酯材料特性设计了多尺度计算机模拟方案, 并研究了不同原料及相同原料但不同官能度对所制备的聚氨酯材料力学性能和玻璃化转变温度的影响. 基于原子级别的结构, 建立了耦合聚合反应的粗粒化耗散粒子动力学模型来描述组分扩散及交联网络结构的形成过程. 并反映射这个粗粒化结构到全原子级别来分析材料的力学性能和热力学性能. 这个多尺度研究方案也可推广到研究多个竞争性因素同时主导的复杂体系中.

关键词: 聚氨酯, 交联, 多尺度, 耗散粒子动力学, 力学性能

Abstract:

A multiscale simulation strategy was designed based on the features of polyurethane. With this strategy, we investigated the mechanical properties and glass transition temperatures of polyurethane materials crosslinked by different reactants or with different functionalities of the same reactants. From the atomistic simulation results, a coarse-grained dissipative particle dynamics model combined with the reaction module was constructed. Then, this simulation was used to describe the diffusion of components as well as the crosslinking process and the formation of the network structure. Finally, the reverse-mapping scheme was used for atomistic representation and to analyze the mechanical properties and glass transition temperature of the system. This multiscale simulation strategy can be expanded to other complex systems with competing dynamic influencing factors.

Key words: Polyurethane, Crosslinking, Multiscale, Dissipative particle dynamics, Mechanical property

MSC2000: 

  • O641