CROSS-LINK BUILDER Plugin
Features & Capabilities
Building cross-linked polymers such as resins, thermosets or crosslinked elastomers using molecular simulations and the LAMMPS simulation engine. A distance criterion is applied to generate the chemically appropriate crosslinks. Simulations can be performed on the atomistic or coarse-grained level.
MAPS’ CROSS-LINK BUILDER transforms an initial set of monomers into a highly cross-linked network. The method couples dynamic cross-linking at the atomistic level with iterative MD/MM and a relaxation procedure during new bond formation.
The user specifies desired reaction centers based on atom-types and also defines the cutoff radius within which bonds may be formed.
The cross-linking procedure is based on an iteration scheme, each cycle consisting of optimization, molecular dynamics relaxation and bond formation phases. The script performs multiple cycles until the cross-linking target is reached.
The key feature is the formation of cross-linked bonds in a multistep relaxation procedure which ensures a slow relaxation of atoms in the newly formed topology. The force constant of the new bond is gradually increased from zero to its equilibrium value and the equilibrium bond length is decreased from its original distance to its actual equilibrium value in a series of steps.
- Varshney et al., 2008. Macromolecules, 41 pp. 6837-6842.
- Li, A. Strachan, 2010. Polymer 51 pp. 6058-6070.