聚氨酯制备的多尺度模拟方案

引用本文: 孙延波, 杨斌, 安哲, 于春雷, 薛耀红, 刘鸿. 聚氨酯制备的多尺度模拟方案[J]. 物理化学学报, 2014, 30(11): 2035-2042. doi: 10.3866/PKU.WHXB201409111 shu

Citation: SUN Yan-Bo, YANG Bin, AN Zhe, YU Chun-Lei, XUE Yao-Hong, LIU Hong. Multiscale Simulation Strategy for Preparing Polyurethane[J]. Acta Physico-Chimica Sinica, 2014, 30(11): 2035-2042. doi: 10.3866/PKU.WHXB201409111 shu

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,

基金项目:
吉林省产业技术研究与开发项目(JF2012C022-4) (JF2012C022-4)

国家自然科学基金(51403022, 51273007) (51403022, 51273007)

吉林省科技发展计划项目(20140101096JC)资助 (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:

English

Multiscale Simulation Strategy for Preparing Polyurethane

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 Date: 26 July 2014
Available Online: 30 October 2014
Fund Project:
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)

吉林省科技发展计划项目(20140101096JC)资助

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

聚氨酯制备的多尺度模拟方案

English

Multiscale Simulation Strategy for Preparing Polyurethane

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

聚氨酯制备的多尺度模拟方案

English

Multiscale Simulation Strategy for Preparing Polyurethane

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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