BIOVIA Polymers and Classical Simulation

Construct and characterize models of isolated chains or crystalline and amorphous bulk polymers.

Materials Studio's polymer and simulation modeling software allows you to construct and characterize models of isolated chains or crystalline and amorphous bulk polymers. Its prognostic abilities enable you to predict key properties, including miscibility and blending, cohesion and wetting, mechanical behavior, diffusion, and adhesion at surfaces. Applications include paints and coatings, lubricants, food packaging, gels, and adhesives.

  • Amorphous Cell: Develop an understanding of molecular properties and behavior, especially for liquids and amorphous polymers, with this versatile suite of computational tools. Predict and investigate properties such as cohesive energy density, equation-of-state behavior, chain packing and localized chain motions.
  • Blends: Predict phase diagrams and interaction parameters for liquid-liquid, polymer-polymer, and polymer-additive mixtures to study the structural factors affecting the behavior of blends and formulations.
  • COMPASS: Accurately and simultaneously predict structural, conformational, vibrational, and thermophysical properties for a broad range of molecules in isolation and condensed phases, and under a wide range of temperature and pressure.
  • Conformers: Characterize molecular conformation and flexibility, gain insight into geometric and energetic properties and probe geometry-property relationships, which have application in many fields including crystallization, catalysis, and polymer studies
  • Forcite: Quickly perform reliable geometry optimization of molecules and periodic systems and fast energy calculations with this advanced, classical molecular mechanics tool.
  • Forcite Plus: Extend the classical simulation tools of Forcite to include molecular dynamics, dynamics protocols, and analysis tools.
  • GULP: Extend the range of materials and properties that can be studied with a wide range of materials force fields, from shell models for ionic systems to embedded atoms for metals to molecular mechanics force field support for covalent systems.
  • Mesocite: Study mesoscale structured materials using coarse grained molecular dynamics and dissipative particle dynamics (DPD).
  • MesoDyn: Study the dynamic nature of mesoscale structures, including polymer melts and blends.
  • Synthia: Calculate polymer properties using advanced Quantitative Structure-Property Relationships (QSPRs) allowing for rapidly screened candidate polymers for a wide range of properties as well as property prediction of copolymer blends.