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New reference equation of state for associating liquids

- Walter G Chapman, K. Gubbins, G. Jackson, M. Radosz
- Physics
- 1 August 1990

An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment due… Expand

1,402 42- PDF

Theory of molecular fluids

- C. Gray, K. Gubbins, C. Joslin
- Materials Science
- 1984

1. Thermodynamic Properties of Pure Fluids 2. Thermodynamic Properties of Mixtures 3. Surface Properties 4. Structure Factor 5. Dielectric Properties 6. Spectroscopic Properties

1,550 41

The Lennard-Jones equation of state revisited

- J. K. Johnson, J. Zollweg, K. Gubbins
- Chemistry
- 20 February 1993

We review the existing simulation data and equations of state for the Lennard-Jones (LJ) fluid, and present new simulation results for both the cut and shifted and the full LJ potential. New… Expand

1,007 29- PDF

Pore size distribution analysis of microporous carbons: a density functional theory approach

- C. Lastoskie, K. Gubbins, N. Quirke
- Chemistry
- 1 May 1993

We present an improved method, based upon density functional theory, for the determination of the pore size distribution (PSD) of porous sorbents. The adsorption isotherms predicted by nonlocal mean… Expand

828 26- PDF

SAFT: Equation-of-State Solution Model for Associating Fluids

- Walter G Chapman, K. Gubbins, G. Jackson, M. Radosz
- Chemistry
- 1 December 1989

An equation-of-state model has been developed for predicting phase equilibria, based on the Statistical Associating Fluid Theory (SAFT). The agreement with molecular simulation data has been found to… Expand

962 20- PDF

Phase separation in confined systems

- L. Gelb, K. Gubbins, R. Radhakrishnan, M. Sliwinska-Bartkowiak
- Physics
- 1 December 1999

We review the current state of knowledge of phase separation and phase equilibria in porous materials. Our emphasis is on fundamental studies of simple fluids (composed of small, neutral molecules)… Expand

1,128 11- PDF

Effects of confinement on freezing and melting.

- C. Alba-Simionesco, B. Coasne, +4 authors M. Sliwinska-Bartkowiak
- Chemistry, Medicine
- Journal of physics. Condensed matter : an…
- 23 January 2006

We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting. We consider both simple and more complex adsorbates that are… Expand

495 11- PDF

A molecular dynamics study of liquid drops

- S. Thompson, K. Gubbins, J. Walton, R. Chantry, J. S. Rowlinson
- Chemistry
- 1 July 1984

We report molecular dynamics studies of small liquid drops (41–2004 molecules) in which the atoms interact with a Lennard‐Jones intermolecular potential cutoff at 2.5σ and shifted by the potential at… Expand

350 9

Water in porous carbons

- J. Brennan, T. Bandosz, K. T. Thomson, K. Gubbins
- Materials Science
- 31 August 2001

Abstract We present an overview of progress in understanding the behavior of water in porous carbons at the molecular level. We survey experimental investigations, semi-empirical approaches, and… Expand

305 7- PDF

Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics

- J. Palmer, A. Llobet, +4 authors K. Gubbins
- Materials Science
- 1 April 2010

We develop morphologically realistic models for amorphous carbon using quenched molecular dynamics. We show that as the thermal quench rate is decreased, the model structures become more highly… Expand

133 7- PDF

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