Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (11): 2035-2042.doi: 10.3866/PKU.WHXB201409111

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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