PMID: 11909369Mar 23, 2002Paper

A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture

Physical Review Letters
Nikos Ch KarayiannisDoros N Theodorou

Abstract

Two novel connectivity-altering atomistic Monte Carlo moves are presented for the fast equilibration of condensed phases of long-chain systems with a variety of chain architectures. With the new moves, isotropic or oriented melts of linear or long-chain branched polymers, dense brushes of terminally grafted macromolecules, and cyclic peptides can be simulated. Results concerning the structural, conformational, and volumetric properties of linear, monodisperse polyethylene melts, simulated with a new united-atom molecular model, are in excellent agreement with experimental data.

Citations

Jan 21, 2010·International Journal of Molecular Sciences·Nikos Ch Karayiannis, Martin Kröger
Oct 5, 2013·The Journal of Chemical Physics·A J ClarkM G Guenza
Mar 10, 2012·The Journal of Chemical Physics·Yogendra Narayan Pandey, Manolis Doxastakis
Jul 2, 2009·The Journal of Chemical Physics·Robert A RigglemanJuan J de Pablo
Aug 6, 2005·The Journal of Chemical Physics·M DoxastakisJ J de Pablo
Oct 23, 2012·The Journal of Chemical Physics·Yasuhiro SendaRisto M Nieminen
Apr 6, 2013·The Journal of Chemical Physics·Amit ShavitRobert A Riggleman
Feb 12, 2014·The Journal of Chemical Physics·Yogendra Narayan PandeyManolis Doxastakis
May 2, 2009·The Journal of Chemical Physics·Nikos Ch KarayiannisManuel Laso
Nov 3, 2010·The Journal of Chemical Physics·Gopinath Subramanian
Jan 12, 2011·Annual Review of Physical Chemistry·Juan J de Pablo
Aug 4, 2015·The Journal of Chemical Physics·Tobias A KampmannJan Kierfeld
Jul 9, 2016·The Journal of Chemical Physics·Yelena R SliozbergTanya L Chantawansri
Jul 23, 2004·The Journal of Chemical Physics·M DoxastakisJ J de Pablo
Jan 17, 2015·Soft Matter·Nikos Ch KarayiannisManuel Laso
Dec 25, 2012·International Journal of Molecular Sciences·Nikos Ch KarayiannisManuel Laso
May 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·George J PapakonstantopoulosJuan J de Pablo
Mar 21, 2008·Physical Review Letters·Nikos Ch Karayiannis, Manuel Laso
Mar 5, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Patrick IlgMartin Kröger
Aug 8, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Nikos Ch KarayiannisManuel Laso
Nov 13, 2009·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Robert S HoyMartin Kröger
Jun 12, 2019·Physical Chemistry Chemical Physics : PCCP·Jian-Bo WuZhong-Yuan Lu
May 27, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J T Padding, W J Briels
Oct 10, 2014·Physical Chemistry Chemical Physics : PCCP·Evangelos VoyiatzisMichael C Böhm
Aug 31, 2016·Physical Review. E·Daniel M Sussman
Aug 18, 2016·Soft Matter·I G MathioudakisD N Theodorou
Apr 10, 2019·Polymers·Martin JehserChristos N Likos
Mar 29, 2014·Physical Chemistry Chemical Physics : PCCP·Amit Shavit, Robert A Riggleman
Jun 10, 2020·Annual Review of Chemical and Biomolecular Engineering·Phillip A Taylor, Arthi Jayaraman
Oct 16, 2016·Physical Review. E·Carsten SvaneborgRalf Everaers
Jul 3, 2018·Archives of Computational Methods in Engineering : State of the Art Reviews·Georgios G Vogiatzis, Doros N Theodorou
Feb 21, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Robert S Hoy, Mark O Robbins
Jun 4, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·George J PapakonstantopoulosJuan J de Pablo
Jun 17, 2019·The Journal of Chemical Physics·C A LemarchandN Pineau

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