Simcenter CULGI fact sheet

This four-page fact sheet introduces Simcenter CULGI, computational chemistry software for multiscale simulation of materials, from the quantum and molecular level up to the macroscopic scale. It explains how product development and materials scientists can screen and design new materials and formulations virtually before laboratory work, and gives example applications from several industries.

What the document covers

• Formulation modelling of complex mixtures, including multiphase systems from simple micro-emulsions to liposome configurations, using coarse-grained models with automated parameterisation
• Polymer work: crystallisation and reactions at atomistic level, morphology of phase-separated blends, and automated screening of many polymer combinations on high-performance computing
• The full modelling hierarchy: quantum chemistry (including the NWChem package), molecular dynamics with custom force fields, coarse-grained methods from Brownian to dissipative particle dynamics, and mesoscopic phase-field models
• Scripted workflows that pass parameters from quantum models up to the continuum level, and a graphical programming environment for complex molecular architectures
• Example applications in nanochip manufacturing, food packaging and automotive dashboard materials
• Supported platforms: 64-bit Windows and Linux, serial and parallel

Who it is for

Materials scientists, formulation chemists and R&D teams in specialty chemicals, energy storage, pharmaceuticals, personal care and cosmetics, and polymer development.