Works (8)

Updated: July 5th, 2023 15:59

2018 journal article

Coarse-grain modelling using an equation-of-state many-body potential: application to fluid mixtures at high temperature and high pressure

MOLECULAR PHYSICS, 116(21-22), 3271–3282.

By: J. Larentzos*, J. Mansell n, M. Lisal* & J. Brennan*

author keywords: Coarse-grain model; dissipative particle dynamics; many-body potential; product gas mixture; exponential-6 potential
UN Sustainable Development Goal Categories
Source: Web Of Science
Added: October 16, 2018

2008 journal article

Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons

FLUID PHASE EQUILIBRIA, 272(1-2), 18–31.

By: M. Lisal*, P. Cosoli*, W. Smith*, S. Jain n & K. Gubbins n

author keywords: Disordered nanoporous carbon; Macroscopic adsorption model; Reaction Ensemble Monte Carlo; Reaction equilibrium; Reactive adsorption isotherm
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation (OpenAlex)
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2008 article

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review

MOLECULAR SIMULATION, Vol. 34, pp. 119–146.

author keywords: Monte Carlo; reaction; equilibria; simulation
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy (OpenAlex)
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2004 journal article

Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures

PHYSICAL REVIEW E, 70(6).

By: J. Brennan*, M. Lisal*, K. Gubbins n & B. Rice*

TL;DR: The reaction ensemble Molecular dynamics method is analogous to the grand canonical ensemble molecular dynamics technique, while using some elements of the osmotic molecular dynamics method, and so simulates conditions that directly relate to real, open systems. (via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model

MOLECULAR SIMULATION, 29(2), 139–157.

By: M. Lisal n, C. Hall n, K. Gubbins n & A. Panagiotopoulos*

author keywords: lattice model of supercritical solvent-surfactant systems; multicomponent solution model; spherical micelles; thermodynamics
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2003 journal article

Thermal properties of supercritical carbon dioxide by Monte Carlo simulations

MOLECULAR SIMULATION, 29(6-7), 405–412.

author keywords: fluctuations; carbon dioxide; 2CLJQ; Joule-Thomson coefficient; speed of sound
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Accurate CO2 Joule-Thomson inversion curve by molecular simulations

FLUID PHASE EQUILIBRIA, 202(2), 253–262.

By: C. Colina n, M. Lisal*, F. Siperstein n & K. Gubbins n

author keywords: carbon dioxide; Joule-Thomson inversion curved; molecular simulation; Monte Carlo method
UN Sustainable Development Goal Categories
13. Climate Action (Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018

2002 journal article

Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations

Fluid Phase Equilibria, 194(2002 Mar 30), 233–247.

By: M. Lisal n, C. Hall n, K. Gubbins n & A. Panagiotopoulos*

Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018

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