A parallel algorithm for step- and chain-growth polymerization in molecular dynamics
نویسندگان
چکیده
منابع مشابه
A parallel algorithm for step- and chain-growth polymerization in molecular dynamics.
Classical Molecular Dynamics (MD) simulations provide insight into the properties of many soft-matter systems. In some situations, it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In this context, we propose a parallel algorithm for step- and chain-growth polymerization that is based on a generic reaction scheme, works at a given intrins...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4916313