1980's

1990's

2000's

Fundamental research into fluid behavior in nonhomogeneous systems

Development of DFT as a practical method for reducing isotherm data

Development of DFT models that apply to a variety of adsorbentadsorbate systems and pore shapes

Theory of Condensation in Narrow Capillaries / R. Evans and P. Tarazona  Phys. Rev. Lett. 52, 557  560 (1984)

Characterization of Porous Solids from Physical Adsorption Data Using Theory of Constrained States / Olivier ,J. P.; Conklin, W. B.  Presented at 7th International Conference on Surface and Colloid Science, Compiegne, France, 1991

Dynamic density functional theory of fluids / Umberto Marini Bettolo Marconi; Pedro Tarazona  Journal of Physics: Condensed Matter, 12 (8A), Feb 2000

A Simple Density Functional Theory for Inhomogeneous Liquids. Wetting by Gas at a SolidLiquid Interface / Tarazona and Evans  Molecular Physics, 1984, Vol. 52, No. 4, 847857

Determination of Pore Size Distribution from Density Functional Theoretic Models of Adsorption and Condensation within Porous Solids / Olivier, J. P.; Conklin, W. B.  Presented at the International Symposium on the Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids;
Kazimier Dolny
,
Poland
, July 1992

Pore Size Analysis of Activated Carbons from Argon and Nitrogen Porosimetry Using Density Functional Theory
Robert J. Dombrowski, Daniel R. Hyduke, and Christian M. Lastoskie
Langmuir, 2000, 16 (11), pp 5041–5050

The role of wetting films in capillary condensation and rise: Influence of longrange forces / Evans, R.; Marini Bettolo Marconi, U.  Chemical Physics Letters, 114 (4), Mar 1985

Determination of Pore Size Distribution from Density Functional Theory: A Comparison of Nitrogen and Argon Results. In Characterization of Porous Solids. / Olivier, J. P.; Conklin, W. B.;
Szombathely
, M. V.  Proceedings of the IUPAC Symposium (COPS III); Elsevier Press:
Marselle
,
France
, 1993

Characterization of Porous Materials Using Density Functional Theory and Molecular Simulation. C.M. Lastoskie and K.E. Gubbins. Studies in Surface Science and Catalysis 128 4150 (2000)

Molecular orientation in a dielectric liquid–vapor interphase / E. Chacón; L. Mederos; G. Navascués; P. Tarazona  The Journal of Chemical Physics, Apr 1985

Pore Size Distribution Analysis of Microporous Carbons: A Density Functional Theory Approach
C Lastoskie, KE Gubbins,
N Quirke
J. Phys. Chem., 1993, 97 (18), pp 4786–4796

Density functional theories and molecular simulations of adsorption and phase transitions in nanopores. / Ravikovitch, P I; Vishnyakov, A; Neimark, A V  Physical review. E, Statistical, nonlinear, and soft matter physics, 64 (1 Pt 1), Jul 2001

Nonlocal kinetic energy functional for nonhomogeneous electron systems / Chacón, E.; Tarazona, P.  Physical Review B, 32 (12), Dec 1985

Pore Size Heterogeneity and the Carbon Slit Pore: a Density Functional Theory Model
Christian Lastoskie, Keith E. Gubbins, Nicholas Quirke
Langmuir, 1993, 9 (10), pp 2693–2702

Surface Area and Microporosity of a Pillared Interlayered Clay (PILC) from a Hybrid Density Functional Theory (DFT) Method / James P. Olivier† and Mario L. Occelli§  The Journal of Physical Chemistry B; 2001, 105(3)

Freeenergy Density Functional for Hard Spheres / P. Tarazona  Physical Review A, Vol. 31, No.4, 26722679 (1985)

A Model of the Physical Adsorption Isotherm—A Single Theory Applied to the
Total
Range
of Relative Pressure. / Paul A. Webb, J. P. Olivier and W. B. Conklin  American Laboratory 26, 38(1994).

Surface Area, Pore Volume Distribution, and Acidity in Mesoporous Expanded Clay Catalysts from Hybrid Density Functional Theory (DFT) and Adsorption Microcalorimetry Methods / M. L. Occelli, J. P. Olivier, J. A. PerdigonMelon, and A. Auroux  Langmuir, 2002, 18 (25)

Modelling the phase behaviour of a fluid within a pore / Walton, J.P.R.B.; Quirke, N.  Chemical Physics Letters, 129 (4), Sep 1986

Comparison of Density Functional Theory with Experimental Isotherms on a Nonporous Graphite. / James P. Olivier  Proceedings of International Conference on Carbon, Carbon '94,
Grenada
,
Spain
(1994)

Bridging scales from molecular simulations to classical thermodynamics: density functional theory of capillary condensation in ... / Alexander V Neimark; Peter I Ravikovitch; Aleksey Vishnyakov  Journal of Physics: Condensed Matter, 15 (3), Jan 2003

Wetting Transitions and Multilayer Adsorption at Fluid Interfaces / D. E. Sullivan and M. M. Telo de Gama  Fluid Interracial Phenomena, edited by C. A. Croxton, John Wiley, NY, 1986.

Determination of pore size distribution from density functional theory: A comparison of nitrogen and argon results. / James P. Olivier, W. B. Conklin and M. von Szombathely  Stud. Surf. Sci. Catal. 87, Characterization of Porous Solids III, 81(1994).

Effects of weak surface fields on the density profiles and adsorption of a confined fluid near bulk criticality / A. Maciołek; R. Evans; N. B. Wilding  The Journal of Chemical Physics, Oct 2003

Fluid Behaviour in Narrow Pores / Peterson, Walton and Gubbins  J. Chem. Soc., Faraday Trans. 2, 1986, 82, 17891800 (Faraday Symposium 20)

Modeling physical adsorption on porous and nonporous solids using density functional theory / James P. Olivier  Journal of Porous Materials, Issue Volume 2, Number 1; July, 1995

Determination of Pore Size Distribution, Surface Area, and Acidity in Fluid Cracking Catalysts (FCCs) from Nonlocal Density Functional Theoretical Models of Adsorption and from Microcalorimetry Methods / Mario L. Occelli, James P. Olivier, Alice Petre, and Aline Auroux  The Journal of Physical Chemistry B 2003, 107, 17

Densityfunctional approach to phase transitions of submonolayer films. I. The role of the intrinsic and extrinsic ordering ... / Mederos, L.; Tarazona, P.; Navascués, G.  Physical Review B, 35 (7), Mar 1987

The determination of surface energetic heterogeneity using model isotherms calculated by density functional theory. / James P. Olivier  Proceedings of the Fifth International Conference on Fundamentals of Adsorption, (M. D. LeVan, ed.), Kluwer Academic Press,
London
, (1995).

Surface area and microporosity of pillared rectorite catalysts from a hybrid density functional theory method, / James P. Olivier and Mario L. Occelli  Microporous and Mesoporous Materials, Volume 57, Issue 3,
4 February 2003

Phase Equilibria of Fluid Interfaces and Confined Fluids Nonlocal Versus Local Density Functions / P. Tarazona  Molecular Physics, 1987, Vol. 60, No. 3, 573595.

Verification of selected relationships for fractally porous solids by using adsorption isotherms calculated from density functional theory / Jaroniec, M.; Kruk, M.; Olivier  J. , Surface Science, 342 (1) Nov 1995

Density functional theory model of adsorption on amorphous and microporous silica materials. / Ravikovitch, Peter I; Neimark, Alexander V  Langmuir : the
ACS
journal of surfaces and colloids, 22 (26), Dec 2006

Lennard
‐
Jones fluids in cylindrical pores: Nonlocal theory and computer simulation / Brian K. Peterson; Keith E. Gubbins; Grant S. Heffelfinger; Umberto Marini Bettolo Marconi; Frank van Swol  The Journal of Chemical Physics, May 1988

Capillary Hysteresis in Nanopores: Theoretical and Experimental Studies of Nitrogen Adsorption on MCM41; P. I. Ravikovitch, S. C. O. Domhnaill, A. V. Neimark, F. Schueth, K. K. Unger; Langmuir, 1995, 11 (12), pp 4765–4772

Density functional theory model of adsorption deformation. / Ravikovitch, Peter I; Neimark, Alexander V  Langmuir : the
ACS
journal of surfaces and colloids, 22 (26), Dec 2006

Structure and adsorption at gas–solid interfaces: Layering transitions from a continuum theory / P. C. Ball; R. Evans  The Journal of Chemical Physics, Oct 1988

Calculating the Size Distribution of Pore Volume and Area from Adsorption Isotherms: A Comparison of Classical and Density Functional Methods / James P. Olivier  A presentation at Coal Structure 96, Zakopane,
Poland
, 1996

DFTbased prediction of highpressure H2 adsorption on porous carbons at ambient temperatures from lowpressure adsorption data measured at 77 K. / Jagiello, Jacek; Ansón, Alejandro; Martínez, M Teresa  The journal of physical chemistry. B, 110 (10), Mar 2006

Wetting transitions in fluids with shortranged forces: correlation functions and criticality / R Evans; A O Parry  Journal of Physics: Condensed Matter, 1 (39), Oct 1989

Fractal Analysis of Composite Adsorption Isotherms Obtained by Using Density Functional Theory Data for Argon in Slitlike Pores / M. Jaroniec, M. Kruk, and J. Olivier  Langmuir, 1997, 13 (5)

Testing the feasibility of using the density functional theory route for pore size distribution … / T Roussel, J Jagiello, RJM Pellenq, M …  Molecular Simulation, 2006


Structure of Porous Sorbents: Analysis Using Density Functional Theory and Molecular Simulation. C.M. Lastoskie, K.E. Gubbins and N. Quirke. Studies in Surface Science and Catalysis 104 745775 (1997).

Using DFT analysis of adsorption data of multiple gases including H2 for the comprehensive … / J Jagiello, CO Ania, JB Parra, L Jagiello, JJ …  Carbon, 2007


Improved Models for Calculating the Size Distribution of Micropore Volume from Adsorption Data / James P. Olivier  Proceedings of 23nd Biennial Conference on Carbon, Carbon '97, Pennsylvania State College, PA (1997)

Characterization of pore structure of carbon molecular sieves using DFT analysis of Ar and H2 adsorption data / Jagiello, J.; Betz, W.  Microporous and Mesoporous Materials, 108 (1), Feb 2008


Comparison of the Experimental Isosteric Heats of Adsorption of Argon on Nonporous Carbons with Density Functional Theory Calculations / James P. Olivier  Proceedings of the International Conference on Carbon, Eurocarbon '98, Strasbourg France, (1998)

Quenched solid density functional theory and pore size analysis of micromesoporous carbons / Neimark, A.V.; Lin, Y.; Ravikovitch, P.I.; Thommes, M. ,  Carbon, 47 (7), Jun 2009


Calculation of Pore Size Distribution of Activated Carbons Based on Density Functional Theory (DFT) Data / Jagiello, J. Z. and Tolles, E. D.  Fundamentals of Adsorption 6 (Meunier, F., Ed) Elsevier Science, Paris, 1998, pp. 629634.

Density functional theory studies of chloroethene adsorption on zerovalent iron.
Lim DH, Lastoskie CM, Soon A,
Becker
U.
Environ Sci Technol. 2009 Feb 15;43(4):11928


Thermodynamic Properties of Confined Fluids I: Experimental Measurements of Krypton Adsorbed by Mesoporous Silica from 80K to 130K. / James P. Olivier  2nd
Pacific
Basin
Conference on Adsorption 1999,
Brisbane
,
Australia

