Atomistic simulations of amorphous polymers in the cloud with PolymerModeler
作者： Alejandro Strachan , Benjamin P. Haley , Chunyu Li , Eugenio Jaramillo , Nathaniel Wilson
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摘要: Molecular dynamics (MD) simulations enable the description of ma- terial properties and processes with atomistic detail by numerically solv- ing time evolution every atom in system. We introduce Poly- merModeler, a general-purpose, online simulation tool to build structures amorphous polymers perform MD on re- sulting configurations predict their thermo-mechanical properties. merModeler is available, free charge, at nanoHUB.org via an interactive web interface, actual are performed cloud us- resources. Starting from specification one or more monomers PolymerModeler builds polymer chains into cell periodic boundary conditions desired density. Monomers added sequentially using continuous configuration bias direct Monte Carlo method, copolymers can be created describing se- quence monomers. also enables users builder Dreiding force field Gasteiger partial atomic charges. describe im- plementation various options for that use LAMMPS simulator. PMMA sam- ple show good structural agreement experiments agree- ment obtained commercial software.
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