Thermally induced phase transition in helical comblike poly(β‐peptide)s: An atomistic simulation | Zendy

Zanuy David | Zendy; Alemán Carlos | Zendy; Laso Manuel | Zendy; MuñozGuerra Sebastián | Zendy

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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

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