Mesotek

Mesotek is a program for simulating inhomogeneous polymers at equilibrium. As opposed to more conventional simulation methods like molecular dynamics, Monte Carlo, and Brownian dynamics that use a "particle-based" description, Mesotek employs a "field-based" approach, where the interactions among particles are replaced by the interaction of particles with one or more auxiliary fields.

Field based approaches are particularly efficient for polymers, as chain length increases or interaction range increases. These circumstances include important technological areas such as molten block and graft copolymers. It is for these areas that Mesotek provides a serious modeling solution. Mesotek is based on self-consistent field theory, which provides accurate solutions for concentrated solutions or melts of high-molecular weight polymers.

Mesotek allows the user to

• Model block co-polymers, branched polymers, solutions, and dispersions at the nanoscale
• Calculate phase diagrams and stress distributions of polymer systems
• Combine liquids with mobile solid inclusions to study nanoparticle dispersions and nanocomposite materials
• Link the input parameters to experimental quantities or data from atomistic simulations

Mesotek Functionality

• Cell optimization using fast explicit Euler and semi-implicit Seidel field relaxation methods for fast evaluation of mesophase energies
• Variable cell shape during cell optimization
• Evaluation of stress fields
• Mobile solid inclusions: spherical inclusions, randomly distributed
• Works with template builder in Materials Studio to specify initial starting conditions