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Pivot Algorithm and Push‐off Method for Efficient System Generation of All‐ A tom Polymer Melts: Application to Hydroxyl‐ T erminated Polybutadiene
Author(s) -
Fröhlich Markus G.,
Sewell Thomas D.
Publication year - 2013
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201300103
Subject(s) - hydroxyl terminated polybutadiene , polymer , monomer , molecular dynamics , polybutadiene , atom (system on chip) , correctness , amorphous solid , algorithm , materials science , force field (fiction) , chain (unit) , chemistry , computer science , physics , crystallography , computational chemistry , composite material , copolymer , astronomy , artificial intelligence , embedded system
Procedures used to generate initial conditions for all‐atom molecular dynamics (MD) simulations of amorphous polymer systems are described. The pivot algorithm is applied directly to produce unbranched hydroxyl‐terminated cis ‐1,4‐polybutadiene molecules with chain lengths ranging from 8 to 64 monomeric units (32 to 256 carbon atoms), based on the OPLS all‐atom force field. The generated molecular configurations are characteristic of (pseudo‐) ideal conditions and therefore exhibit the same properties as polymer chains in a melt. We analyze both the mean squared chain dimensions and their distributions in order to validate the correctness of this approach. The chains are efficiently packed into 3d‐periodic simulation cells using the push‐off method and subsequently equilibrated by standard MD. Together, the pivot algorithm and push‐off method provide the means for efficient generation of equilibrated dense polymer melts for multi‐million‐atom systems.