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NLDFT Time Line




Fundamental research into fluid behavior in non-homogeneous systems

Development of DFT as a practical method for reducing isotherm data

Development of DFT models that apply to a variety of adsorbent-adsorbate 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 Solid-Liquid Interface / Tarazona and Evans - Molecular Physics, 1984, Vol. 52, No. 4, 847-857 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 long-range 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 41-50 (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)
Free-energy Density Functional for Hard Spheres / P. Tarazona - Physical Review A, Vol. 31, No.4, 2672-2679 (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. Perdigon-Melon, 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, 1789-1800 (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
Density-functional 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-- Non-local Versus Local Density Functions / P. Tarazona - Molecular Physics, 1987, Vol. 60, No. 3, 573-595. 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 MCM-41; 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 DFT-based prediction of high-pressure H2 adsorption on porous carbons at ambient temperatures from low-pressure 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 short-ranged 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 104 745-775 (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 Non-porous 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 micro-mesoporous 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. 629-634.

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):1192-8
   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    



































































The bibliography above is by no means complete, nor does it imply that the papers cited are any more or less important than those on the same subject that did not get listed.  The objective is to illustrate the chronological  involvement of Micromeritics in the evolution of applying Density Functional Theory to extract information from the physical adsorption isotherm.

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