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Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations
Author(s) -
Khare Ketan S.,
Khare Rajesh
Publication year - 2012
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201100119
Subject(s) - epoxy , monomer , diffusion , polymerization , relaxation (psychology) , materials science , polymer , thermal , molecular dynamics , polymer chemistry , thermodynamics , computer science , computational chemistry , chemistry , composite material , physics , psychology , social psychology
Abstract A directed diffusion approach is used to create atomistic models of crosslinked epoxy. In polymerization‐based approaches for preparing epoxy model structures, conversions higher than 95% are difficult to achieve due to very slow diffusion of unreacted monomers and crosslinkers in the partially formed network. This problem is overcome by creating very long bonds in the polymerization stage, and then relaxing these to equilibrium values by using a directed‐diffusion‐based relaxation strategy. The method minimizes the use of custom code by relying on the in‐built functionality in LAMMPS package (S. Plimpton, J. Comput. Phys. 1995 , 117 , 1). The approach allows for near‐complete conversion (≈99%) and the thermal and volumetric properties of the structures so prepared show good agreement with experimental data.