Gibbs ensemble simulation on polarizable models: Vapor–liquid equilibrium in Baranyai–Kiss models of water

Ensemble Simulation ◽

Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor–Liquid Equilibrium of CO2 and H2O

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00876 ◽

2020 ◽

Author(s):

Koen Heijmans ◽

Ionut C. Tranca ◽

David M. J. Smeulders ◽

Thijs J. H. Vlugt ◽

Silvia V. Gaastra-Nedea

Keyword(s):

Monte Carlo ◽

Force Fields ◽

Gibbs Ensemble ◽

Reactive Force ◽

Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Reactive Force Fields ◽

Vapor-phase chemical equilibrium and combined chemical and vapor–liquid equilibrium for the ternary system ethylene+water+ethanol from reaction-ensemble and reactive Gibbs-ensemble molecular simulations

Fluid Phase Equilibria ◽

10.1016/j.fluid.2015.06.011 ◽

2015 ◽

Vol 403 ◽

pp. 104-113 ◽

Cited By ~ 1

Author(s):

Y. Mauricio Muñoz-Muñoz ◽

Jadran Vrabec ◽

Mario Llano-Restrepo

Keyword(s):

Ternary System ◽

Vapor Phase ◽

Chemical Equilibrium ◽

Molecular Simulations ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Phase Chemical ◽

Vapor-liquid equilibrium properties for confined binary mixtures involving CO2, CH4, and N2 from Gibbs ensemble Monte Carlo simulations

Science China Chemistry ◽

10.1007/s11426-012-4724-5 ◽

2012 ◽

Vol 55 (9) ◽

pp. 1825-1831 ◽

Cited By ~ 11

Author(s):

YingFeng Li ◽

YangXin Yu ◽

YuanXiang Zheng ◽

JiDing Li

Keyword(s):

Monte Carlo ◽

Monte Carlo Simulations ◽

Binary Mixtures ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Ensemble Monte Carlo ◽

Gibbs Ensemble Monte Carlo ◽

Gibbs Ensemble Simulations of Vapor/Liquid Equilibrium Using the Flexible RWK2 Water Potential

The Journal of Physical Chemistry B ◽

10.1021/jp031338t ◽

2004 ◽

Vol 108 (52) ◽

pp. 20303-20309 ◽

Cited By ~ 14

Author(s):

Zhenhao Duan ◽

Nancy Mφller ◽

John H. Weare

Keyword(s):

Water Potential ◽

Gibbs Ensemble ◽

Liquid Equilibrium ◽

Ensemble Simulations ◽

Vapor-Liquid Equilibrium of Naphthalene–n-Tetradecene System at Subatmospheric Pressures

Industrial & Engineering Chemistry ◽

10.1021/ie50530a036 ◽

1954 ◽

Vol 46 (2) ◽

pp. 334-338 ◽

Cited By ~ 14

Author(s):

Stewart Haynes ◽

Matthew Van Winkle

Keyword(s):

Liquid Equilibrium ◽

Isobaric Vapor–Liquid Equilibrium for Binary Systems of 2,2,3,3-Tetrafluoro-1-propanol + 2,2,3,3,4,4,5,5-Octafluoro-1-pentanol at 53.3, 66.7, 80.0 kPa

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.6b00429 ◽

2016 ◽

Vol 61 (9) ◽

pp. 3371-3376 ◽

Cited By ~ 30

Author(s):

Jun Gao ◽

Liwen Zhao ◽

Lianzheng Zhang ◽

Dongmei Xu ◽

Zhishan Zhang

Keyword(s):

Binary Systems ◽

Liquid Equilibrium ◽

Proceedings of the International Conference on Computer Systems and Technologies and Workshop for PhD Students in Computing - CompSysTech '09 ◽

Computer modeling of vapor-liquid equilibrium of high fatty acids

10.1145/1731740.1731815 ◽

2009 ◽

Author(s):

Dragomir Dobrudzhaliev ◽

Miluvka Stancheva

Keyword(s):

Fatty Acids ◽

Computer Modeling ◽

Liquid Equilibrium ◽

High Fatty Acids ◽

ChemInform Abstract: VAPOR-LIQUID EQUILIBRIUM OF (METHANOL + A HEPTANONE) AT 323.15 K

Chemischer Informationsdienst ◽

10.1002/chin.198421085 ◽

1984 ◽

Vol 15 (21) ◽

Author(s):

R. G. RUBIO ◽

J. ARACIL ◽

M. DIAZ PENA ◽

J. A. R. RENUNCIO

Keyword(s):

Liquid Equilibrium ◽

Isobaric Vapor–Liquid Equilibrium for the Binary Mixture of 1-Butanol + Butyl l-Lactate at 1 and 5 kPa

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.0c01068 ◽

2021 ◽

Author(s):

César A. García ◽

Jessica J. Velandia ◽

Mario A. Céspedes ◽

Gerardo Rodríguez ◽

Iván D. Gil

Keyword(s):

Binary Mixture ◽

Liquid Equilibrium ◽

Isobaric Vapor–Liquid Equilibrium Measurements of Binary Systems of Dimethyl Carbonate with Dimethyl Sulfoxide, Anisole, and Diethyl Oxalate at 101.3 kPa

Journal of Chemical & Engineering Data ◽

10.1021/acs.jced.0c00998 ◽

2021 ◽

Vol 66 (3) ◽

pp. 1367-1375

Author(s):

Yongzheng Song ◽

Yan Wang ◽

Xubin Zhang ◽

Wangfeng Cai

Keyword(s):

Dimethyl Sulfoxide ◽

Binary Systems ◽

Dimethyl Carbonate ◽

Diethyl Oxalate ◽

Liquid Equilibrium ◽