Molecular Dynamics Simulations in Polymer Science: Methods and Main Results

Автор: Khalatur P.G.
Сборник: Polymer Science: A Comprehensive Reference, Volume 1: Basic Concepts and Polymer Properties
Том: 1
Глава в коллективной монографии
Год издания: 2012
Место издания: Elsevier BV Elsevier B.V
Первая страница: 417
Последняя страница: 460
DOI: 10.1016/b978-0-444-53349-4.00016-9
Аннотация: This chapter surveys the dynamic simulation methods for polymers, from ab initio molecular dynamics (MD) to the coarse-grained and continuum-level descriptions, passing through the atomistic MD simulations, both nonreactive and reactive. For different scales in the space and time domains, we review the simulation techniques and tools, as well as discuss important recent contributions. The focus is on the issue of how to coherently combine the different computational strategies to address the problem of hierarchical multiscale modeling. The limitations of various methods for computing polymer dynamics are discussed in terms of the physical limits of the specific theory and generally of what can reasonably be computed. We also discuss several directions in which future research in this field may proceed. DOI: http://dx.doi.org/10.1016/B978-0-444-53349-4.00016-9
Добавил в систему: Халатур Павел Геннадьевич

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