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A GPU-assisted high-speed molecular dynamics engine that supports the rapid and high-precision prediction of physical property values of polymers and resins.

The GPU-accelerated molecular dynamics calculation engine Desmond implements numerous acceleration algorithms, achieving microsecond-order calculations within a week. The high-precision parameter OPLS4, developed through proprietary research and development, accommodates various molecular structures by developing a vast array of force field parameters from millions of compounds. 【Diverse Polymer Structure Builder Including Crosslinked Resins】 Homopolymers, block copolymers, random copolymers, dendrimers Creation of amorphous structures, interactive crosslinked structure creation features Semicrystalline polymer structures, mixtures of multiple polymers and low molecules Interface structures between dissimilar materials, etc. 【Physical Property Prediction and Analysis Tools】 Density / cohesive energy density / heat of vaporization / specific heat / solubility parameters Glass transition temperature / linear expansion coefficient Stress-strain curves / yield points / elastic constant tensors / Young's modulus / Poisson's ratio Diffusion coefficients of low molecules in polymers Surface tension / interaction energy between dissimilar materials Infiltration rate of low molecules into polymers (water absorption rate in the case of water) SAXS diffraction patterns / structure factors / radial distribution functions Visualization and analysis of polymer electrolyte-ion interactions Dielectric constant / refractive index / Abbe number