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Simulation of Amorphous Nylon 6 Using SuSi, a Strategy Based on Generation–Relaxation Algorithms
Author(s) -
Alemán Carlos,
Curcó David
Publication year - 2004
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.200300041
Subject(s) - maxima and minima , hydrogen bond , relaxation (psychology) , amorphous solid , algorithm , microstructure , polymer , materials science , nylon 66 , statistical physics , computer science , molecular dynamics , mathematics , computational chemistry , chemistry , molecule , polymer chemistry , crystallography , physics , composite material , polyamide , organic chemistry , psychology , mathematical analysis , social psychology
Summary: The ability of SuSi to generate microstructures of polymers with hydrogen bonding interactions has been checked. This is a random procedure recently developed to localize independent minima. Calculations were performed on nylon 6, a large number of equilibrated and relaxed atomistic models, i.e. microstructures without torsional strain and atomic overlaps, being generated. Results indicated that the generation algorithm implemented in SuSi underestimates the amount of amide groups involved in hydrogen bonding interactions. This is an expected result since no specific criterion was introduced in it to facilitate the formation of specific interactions. Several modifications have been introduced in the generation algorithm to overcome this limitation. The changes induced by these modifications in the generated microstructures are discussed.A new computational strategy denoted SuSi generates atomistic models of hydrogen bond forming polymers with very reliable results.