Coarse‐graining: A procedure to generate equilibrated and relaxed models of amorphous polymers

Journal of Computational Chemistry - Tập 28 Số 12 - Trang 1929-1935 - 2007
David Curcó1,2,3, Carlos Alemán1,2,4
1Carlos Alemán, Departament d'Enginyeria Química, E. T. S. d'Enginyeria Industrial de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain
2David Curcó, Departament d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franquees 1, Barcelona E-08028, Spain
3Departament d’Enginyeria Química, Facultat de Química, Universitat de Barcelona, Martí i Franquees 1, Barcelona E-08028, Spain
4Departament d’Enginyeria Química, E.T.S. d’Enginyeria Industrial de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain

Tóm tắt

AbstractWe present a coarse‐graining procedure to construct models of amorphous polymers. The method, which was applied to polyethylene, is based on a generation–relaxation strategy previously developed to provide independent atomistic microstructures. The coarse‐graining was performed by assigning positions to mesoscopic particles denoted blobs, which represent groups of atoms, through distance, angle and dihedral distribution functions. The interaction energy between pairs of blobs was evaluated through a soft potential, whose parameters were derived from atomistic models. Three levels of coarse‐graining that differ in the number of atoms included in the blob have been considered. The structural and energy‐related properties calculated using the coarse‐grained models developed in this study are in good agreement with those obtained using atomistic simulations. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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Journal of Computational Chemistry

Tập 28 Số 12

1929-1935

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