Curing reaction of Epoxy resin is simulated using the functions of J-OCTA. Bisphenol A epoxy resin and ethylenediamine are target molecules. Fig1.modeling of molecules by using J-OCTA (left=EP, right=ethylenediamine) Fig2.Simulation of…
courtesy of Structure–property relationships of cross-linked phenolic resins have been studied by using atomistic molecular dynamics simulations. The cross-linked structures were prepared by cross-linking reactions of linear phenolic resin oligomers (9-mer). In this…
courtesy of Dynamic viscoelastic properties of cross-linked poly-isoprene was calculated by using Primitive Chain Network model (NAPLES of OCTA). Effects of distribution of cross-linked positions (Fig.1) was evaluated. Molar mass of each molecule…
Thermal conductivity of water, epoxy resin and PMMA was evaluated by a series of VSOP (Molecular Dynamics : MD) calculation and Python scripts (Non-Equilibrium MD). Simulation box was divided into some slabs and…