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Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, pp. 4452 - 4466
A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with the Continuous Fractional Component Monte Carlo method is presented. This... 
GIBBS ENSEMBLE | MOLECULAR-DYNAMICS | THERMODYNAMIC PROPERTIES | EQUATION-OF-STATE | TRANSPORT-PROPERTIES | REACTION EQUILIBRIA | RATE CONSTANTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-FIELD | IONIC LIQUIDS | ATOMISTIC SIMULATION
Journal Article
Computer Physics Communications, ISSN 0010-4655, 12/2013, Volume 184, Issue 12, pp. 2662 - 2669
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 14, p. 144109
While ionic liquids have promising applications as industrial solvents, predicting their fluid phase properties and coexistence remains a challenge. Grand... 
FLUIDS | LIQUID NUCLEATION | GIBBS ENSEMBLE | COEXISTENCE | VAPOR SATURATION PROPERTIES | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | PHASE-EQUILIBRIA | RESTRICTED PRIMITIVE MODEL | FREE-ENERGY | Freeware | Balancing | Computer simulation | Efficiency | Predictions | Ionic liquids | Insertion | Deletion | Monte Carlo simulation | Open source software
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 04/2016, Volume 413, pp. 242 - 248
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2552 - 2566
We discuss molecular simulation methods for computing the phase coexistence properties of complex molecules. The strategies that we pursue are histogram-based... 
UNITED-ATOM DESCRIPTION | PHASE COEXISTENCE PROPERTIES | GIBBS ENSEMBLE | WANG-LANDAU SIMULATIONS | TRANSFERABLE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GRAND-CANONICAL ENSEMBLE | MOLECULAR-DYNAMICS SIMULATIONS | DENSITY-OF-STATES | FREE-ENERGY | N-ALKANES
Journal Article
Molecular Simulation, ISSN 0892-7022, 12/2013, Volume 39, Issue 14-15, pp. 1212 - 1222
Journal Article
Molecular Simulation, ISSN 0892-7022, 03/2018, Volume 44, Issue 5, pp. 377 - 383
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2018, Volume 149, Issue 7, p. 072318
Journal Article
Molecular Simulation, ISSN 0892-7022, 03/2018, Volume 44, Issue 4, pp. 300 - 308
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 08/2013, Volume 351, pp. 1 - 6
Journal Article
Molecular Simulation, ISSN 0892-7022, 12/2013, Volume 39, Issue 14-15, pp. 1135 - 1142
The Gibbs ensemble Monte Carlo (GEMC) method is a versatile approach for the prediction of fluid phase equilibria from particle-based simulations. For a... 
n-octane | vapour-liquid equilibria | Gibbs ensemble | water | Monte Carlo simulation | water; n-octane | UNITED-ATOM DESCRIPTION | TRANSFERABLE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | PREDICTION | Phase ratio | Monte Carlo methods | Liquids | Computer simulation | Vapor pressure | Computation | Density | Boxes (containers)
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2003, Volume 118, Issue 22, pp. 9915 - 9925
An approach for directly determining the liquid-vapor phase equilibrium of a model system at any temperature along the coexistence line is described. The... 
ISOTHERMAL-ISOBARIC ENSEMBLE | SHELL MOLECULE | GIBBS-ENSEMBLE | RANDOM-WALK ALGORITHM | SMALL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-OF-STATES | FREE-ENERGY | SURFACE-TENSION | LENNARD-JONES FLUID | CRITICAL-POINT
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2008, Volume 29, Issue 15, pp. 2520 - 2530
The continuous fractional component Monte Carlo (CFC MC) move (J Chem Theory Comput, 2007, 3, 1451) is extended to the Gibbs ensemble. The algorithm is... 
sulfur dioxide | Monte Carlo | Gibbs ensemble | water | phase equilibria | biased moves | Water | Phase equilibria | Biased moves | Sulfur dioxide | DIOXIDE | PHASE-EQUILIBRIA | POTENTIALS | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION | MIXTURES | DYNAMICS SIMULATION | SYSTEMS | FREE-ENERGY | ALKANES
Journal Article
Journal of Natural Gas Science and Engineering, ISSN 1875-5100, 09/2015, Volume 26, pp. 446 - 452
In this work, constant pressure Gibbs ensemble Monte Carlo (GEMC) simulations were applied as an alternative to grand canonical Monte Carlo (GCMC) simulations... 
MCCCS Towhee | Methane hydrate | Gas hydrate thermodynamics | Gas hydrate occupancy | Gibbs ensemble Monte Carlo simulation | Gas hydrate hydration number | THERMODYNAMIC PROPERTIES | ENERGY & FUELS | CO2 | CHEMICAL-POTENTIALS | PHASE-EQUILIBRIA | ENGINEERING, CHEMICAL | MOLECULAR SIMULATION | DISSOCIATION | NEXT-GENERATION | FUGACITY MODEL | WATER
Journal Article