首页
最新动态 交流合作 科研项目 论文著作 精彩瞬间 招生招聘
  • 029. Temperature-transferable coarse-grained models for volumetric properties of poly(lactic Acid)
  • 来源:吴超富副教授个人网站 2023-12-29
  • A new coarse-grained (CG) model, for which each monomer is mapped as one bead at its center of mass, was developed for simulating the volumetric properties of the polylactide (PLA) bulk. The three bonded CG potentials are first parametrized against the strain energies of the dimer, trimer, and tetramer, and the nonbonded CG potentials are then optimized to match the melt densities of the decamer. With the derived CG potentials, molecular dynamics (MD) simulations are found to reproduce thermal expansion and glass transition. By rescaling the dihedral and nonbonded potentials with temperature-independent factors, the glass transition temperature (Tg) is also satisfactorily restored with little modifications on the volumetric expansive coefficients at both rubbery and glassy states. Therefore, the finally optimized CG potentials exhibit excellent temperature transferability, as rationalized by the Simha-Boyer relation. Furthermore, it is confirmed that the dihedral torsions and nonbonded interactions play key roles in glass transition. Also, the simulated bulk moduli and conformational properties in a wide temperature range compare well with the referenced data. The proposed multiscale scheme has great potential in simulating thermo-mechanical properties of PLA and other polymers.

    https://pubs.acs.org/doi/10.1021/acs.jpcb.3c07026

  • [来源:中国聚合物网]
  • 了解更多请进入: 吴超富副教授个人网站
相关新闻
  • · 030. Process dependent properties of glassy polymer films revealed by molecular dynamics simulations
  • · 028. Critical thicknesses of free-standing thin films of molten polymers: a multiscale simulation study
  • · 027. Multiscale modeling of thermomechanical properties of stereoregular polymers
  • · 026. An enhanced scheme for multiscale modeling of thermomechanical properties of polymer bulks

关于我们  |  联系我们  

网站:中国聚合物网

polymer.cn Copyright ©2017