| 聚氨酯制备的多尺度模拟方案 |
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| 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. |
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| 作者姓名： | 孙延波 杨斌 安哲 于春雷 薛耀红 刘鸿 |
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| 作者单位： | 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 |
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| 基金项目： | 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~~ |
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| 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.
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| 关 键 词： | 聚氨酯 交联 多尺度 耗散粒子动力学 力学性能 |
| 收稿时间： | 2014-07-26 |
Multiscale Simulation Strategy for Preparing Polyurethane |
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| 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. |
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| Authors: | SUN Yan-Bo;YANG Bin;AN Zhe;YU Chun-Lei;XUE Yao-Hong;LIU Hong |
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| Institution: | 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 |
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| 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. |
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| Keywords: | Polyurethane Crosslinking Multiscale Dissipative particle dynamics Mechanical property |
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