Polymers and Classical Simulation Software

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

Polymers and Classical Simulation tools in Materials Studio includes:

• Amorphous Cell: versatile technique used to develop an understanding of molecular properties and behavior, especially for liquids and amorphous polymers
• Blends: A specialist tool to screen mixtures of polymers and solvents for use in base formualtions and process development investigations
• COMPASS: The first ab initio forcefield that has been parameterized and validated using condensed-phase properties in addition to various ab initio and empirical data for molecules in isolation
• Conformers: Provides conformational search algorithms to characterize molecular conformation and flexibility, and gain insight into geometric and energetic properties
• Discover: An atomistic simulation program for the study of molecular systems and materials
• DPD: A mesoscale simulation program used to simulate the motion of particles under various conditions
• Equilibria: Used by chemical engineers and technicians to solve phase equilibria problems
• Forcite: A molecular mechanics product for energy calculation and geometry optimization of molecules and periodic systems
• Forcite Plus: Extends the classical simulations tools of Forcite to include molecular dynamics and analysis tools
• GULP: A forcefield method with a wide range of materials forcefields, from shell model for ionic systems, embedded atom for metals, bond order potentials for semiconductors and nanotubes, to molecular mechanics forcefield support for covalent systems
• MesoDyn: Used by researchers to study the dynamic nature of mesoscale structures
• MesoProp: Available as a stand alone product (not in Materials Studio), MesoProp predicts the bulk properties of multi-component nano- structured materials systems
• Mesotek: A program for simulating inhomogeneous polymers at equilibrium
• Synthia: Calculates polymer properties using advanced Quantitative Structure-Property Relationships (QSPRs)