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Grain Shape Dynamics for Molecular Simulations at the Mesoscale
Author(s) -
Martzel Nicolas,
Dequidt Alain,
Devémy Julien,
Blaak Ronald,
Garruchet Sebastien,
Latour Benoit,
Goujon Florent,
Munch Etienne,
Malfreyt Patrice
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000124
Subject(s) - granularity , statistical physics , molecular dynamics , autocorrelation , anisotropy , oligomer , dynamics (music) , chemical physics , biological system , materials science , physics , computer science , mathematics , computational chemistry , chemistry , optics , polymer chemistry , statistics , acoustics , biology , operating system
Coarse‐graining routines are necessary for simulating systems involving large molecules. However, their accuracy is limited by excessive simplifications that are made during the upscaling procedure. The time autocorrelation of the shape anisotropy of grains in cis ‐polybutadiene chains is computed, and it is concluded that the image of a grain as an undeformable object is no longer valid at high level of coarse‐graining. A model for the joint dynamics of the centers of mass and the shapes of grains, which are calculated from the positions of the atoms they represent, is introduced. The model reproduces the distribution and dynamics of the shape of a single‐grain oligomer in various solvents, opening a route to physical modeling of complex systems such as proteins, biological cells, or realistic polymer melts.