Premium
Thermally induced phase transition in helical comblike poly(β‐peptide)s: An atomistic simulation
Author(s) -
Zanuy David,
Alemán Carlos,
Laso Manuel,
MuñozGuerra Sebastián
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10214
Subject(s) - molecular dynamics , monte carlo method , phase transition , polymer , materials science , phase (matter) , statistical physics , chemical physics , chemistry , crystallography , thermodynamics , computational chemistry , physics , mathematics , organic chemistry , statistics , composite material
Atomistic Monte Carlo (MC) simulations have been used to study a thermally induced phase transition in poly(α‐octadecyl‐β, L ‐aspartate). Simulations were performed by using the parallelized version of Configurational Bias MC algorithm adapted to study comblike polymers. A total of 1.15 · 10 6 steps were carried out for a molecular system constituted by 6240 atoms/pseudoatoms. Results were consistent with available experimental observations. The limitations of atomistic simulations to study large length‐scale phenomena are discussed. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 770–778, 2003