Gibbs Ensemble Monte Carlo (gemc) - Catalysis

Relevant Publications

Molecular Simulation Studies on the Vapor-Liquid Equilibrium of CO + 3,3,3-Trifluoropropene (R1243zf) Binary Mixtures.

Issue Release: 2024

Alchemical Free Energy and Hamiltonian Replica Exchange Molecular Dynamics to Compute Hydrofluorocarbon Isotherms in Imidazolium-Based Ionic Liquids.

Issue Release: 2023

py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD.

Issue Release: 2022

Molecular Mechanism for Azeotrope Formation in Ethanol/Benzene Binary Mixtures through Gibbs Ensemble Monte Carlo Simulation.

Issue Release: 2020

Gibbs Ensemble Monte Carlo for Reactive Force Fields to Determine the Vapor-Liquid Equilibrium of CO and HO.

Issue Release: 2020

The effect of surface roughness on the phase behavior of colloidal particles.

Issue Release: 2020

Molecular Calculation of the Critical Parameters of Classical Helium.

Issue Release: 2019

A Novel Microemulsion Phase Transition: Toward the Elucidation of Third-Phase Formation in Spent Nuclear Fuel Reprocessing.

Issue Release: 2018

Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble.

Issue Release: 2017

NLDFT Pore Size Distribution in Amorphous Microporous Materials.

Issue Release: 2017

Leveraging Gibbs Ensemble Molecular Dynamics and Hybrid Monte Carlo/Molecular Dynamics for Efficient Study of Phase Equilibria.

Issue Release: 2016

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations.

Issue Release: 2015

Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixtures.

Issue Release: 2014

Computer simulation of liquid-vapor coexistence of confined quantum fluids.

Issue Release: 2013

Prediction of the temperature dependence of the surface tension of SO2, N2, O2, and Ar by Monte Carlo molecular simulations.

Issue Release: 2011

Monte Carlo simulations of the pressure dependence of the water-acid gas interfacial tensions.

Issue Release: 2009

Thermodynamic behavior of the CO2 + NO2/N2O4 mixture: a Monte Carlo simulation study.

Issue Release: 2008

Influence of the displacement out of the center of mass and nonaxiality of the dipole on the thermodynamics of liquids composed of linear dipole molecules.

Issue Release: 2008

Surface ordering and capillary phenomena of confined hard cut-sphere particles.

Issue Release: 2007

Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: a Gibbs ensemble Monte Carlo simulation.

Issue Release: 2007

Why is Doping Essential?

What is a Fluidization Medium?

How is Acid Alpha Glucosidase Studied in the Laboratory?

What Innovations are Being Made to Address These Challenges?

How Can Clogging Be Prevented?

How Does the B.E.T Method Work?

How Can Surface Analysis Help in Catalyst Optimization?

What is the Catalysis and Surface Science Symposium (CSSS)?

What is Photocatalysis and How Does it Help the Environment?

How is Fenton's Reaction Applied in Environmental Remediation?

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