Literature DB >> 15012417

Simulation of phase transitions in fluids.

J J de Pablo1, Q Yan, F A Escobedo.   

Abstract

This review provides a discussion of recent techniques for simulation of phase equilibria of complex fluids. Monte Carlo methods are emphasized over molecular dynamics methods. We describe recent developments, such as the use of expanded-ensemble, tempering, or histogram reweighting techniques. Our discussion of such developments is aimed at a general audience and is intended to provide an overview of the main advantages and limitations of each particular technique. References are provided to allow interested readers to identify and trace back most recent applications of a particular simulation technique. We conclude with general guidelines regarding selection of suitable simulation methods for particular problems and systems of interest.

Year:  1999        PMID: 15012417     DOI: 10.1146/annurev.physchem.50.1.377

Source DB:  PubMed          Journal:  Annu Rev Phys Chem        ISSN: 0066-426X            Impact factor:   12.703


  8 in total

1.  Speed-up of Monte Carlo simulations by sampling of rejected states.

Authors:  Daan Frenkel
Journal:  Proc Natl Acad Sci U S A       Date:  2004-12-10       Impact factor: 11.205

2.  Association of helical beta-peptides and their aggregation behavior from the potential of mean force in explicit solvent.

Authors:  Clark A Miller; Samuel H Gellman; Nicholas L Abbott; Juan J de Pablo
Journal:  Biophys J       Date:  2009-06-03       Impact factor: 4.033

3.  Sequence effects in the melting and renaturation of short DNA oligonucleotides: structure and mechanistic pathways.

Authors:  E J Sambriski; V Ortiz; J J de Pablo
Journal:  J Phys Condens Matter       Date:  2008-12-17       Impact factor: 2.333

4.  A mixed alchemical and equilibrium dynamics to simulate heterogeneous dense fluids: Illustrations for Lennard-Jones mixtures and phospholipid membranes.

Authors:  Arman Fathizadeh; Ron Elber
Journal:  J Chem Phys       Date:  2018-08-21       Impact factor: 3.488

5.  Multivariable extrapolation of grand canonical free energy landscapes.

Authors:  Nathan A Mahynski; Jeffrey R Errington; Vincent K Shen
Journal:  J Chem Phys       Date:  2017-12-21       Impact factor: 3.488

6.  Simulation of DNA Extension in Nanochannels.

Authors:  Yanwei Wang; Douglas R Tree; Kevin D Dorfman
Journal:  Macromolecules       Date:  2011-08-23       Impact factor: 5.985

7.  Nanochannel confinement: DNA stretch approaching full contour length.

Authors:  Yoori Kim; Ki Seok Kim; Kristy L Kounovsky; Rakwoo Chang; Gun Young Jung; Juan J dePablo; Kyubong Jo; David C Schwartz
Journal:  Lab Chip       Date:  2011-03-23       Impact factor: 6.799

Review 8.  Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers.

Authors:  Niki Vergadou; Doros N Theodorou
Journal:  Membranes (Basel)       Date:  2019-08-08
  8 in total

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