A Multiscale Simulation Model for Poly(ethylene oxide)

作者：Vao Soongnern Visit^*

来源：Polymer Science - Series A, 2014, 56(6): 928-935.

DOI：10.1134/S0965545X14060121

An overview of the recent development of a multiscale simulation of amorphous polymeric materials at the bulk density is presented. Poly(ethylene oxide), (PEO), (CH3O-[CH2-CH2-O](n)CH3) was selected to illustrate the method. The model starts from an ab initio quantum chemistry to obtain the statistical weights of polymer conformation based on the rotational isomeric state (RIS) theory. PEO chains were then mapped to a coarse-grained model using the modified RIS model onto the second nearest neighbor diamond (2nnd) lattice. The average non-bonded interactions were treated by the discretized Lennard-Jones (LJ) potential. Bulk PEO melts with molecular weight up to 8000 g/mol was generated and equilibrated. The on-lattice properties such as molecular size and conformational statistics agree well with the theory. Fully atomistic amorphous PEO models can be obtained by the reverse-mapping procedure to recover the missing atoms. After an energy minimization step, properties including torsional angle distribution, solubility parameter and static neutron scattering structure factor are in good agreement with experimental results.

• 出版日期2014-11