Publications
Our recent Posters are available for viewing here.
Theses from this group are also available here.
2008
Impact of diffusion on concentration profiles around near-critical nuclei and implications for theories of nucleation
(J. Diao, R. Salazar, K. F. Kelton and L. D. Gelb, Acta Materialia 56 (2008) pp. 2585-2591.)
2007
Simulating Silica Aerogels with a Coarse-Grained Flexible Model and Langevin Dynamics
(L. D. Gelb, J. Phys. Chem. C 111 (2007) pp. 15792-15802)
Meta-Optimization of Evolutionary Strategies for Empirical Potential Development: Application to Aqueous Silicate Systems
(B. C. Barnes and L. D. Gelb, J. Chem. Theory Comput. 3 (2007) pp. 1749-1764)
A computational study of the reconstruction of amorphous mesoporous materials from gas adsorption isotherms and structure factors via evolutionary optimization
(R. Salazar and L. D. Gelb, Langmuir 23 (2007) pp. 530-541)
2006
Isothermal-isobaric Monte Carlo simulations of liquid lithium using Density Functional Theory
(L. D. Gelb and T. Carnahan, Chem. Phys. Letts. 4-6 (2006) pp. 283-287)
2005
Adsorption in controlled-pore glasses: comparison of molecular simulations with a mean-field lattice gas model
(L. D. Gelb and R. Salazar. Adsorption 11 (2005) pp. 283-288)
Off-lattice Dynamic Monte Carlo simulations of aggregation in one dimension
(R. Salazar and L. D. Gelb. Physica A 356 (2005) pp. 190-195)
Application of the Bethe-Peierls approximation to a lattice-gas model of adsorption on mesoporous materials
(R. Salazar and L. D. Gelb. Phys. Rev. E 71 (2005) art. no. 041502)
An Investigation of Enhanced Secondary Ion Emission under Aun+ (n = 1-7) Bombardment
(G. Nagy, L. D. Gelb and A. V. Walker*.)J. Am. Soc. Mass. Spec. 16 (2005) pp. 733-742)
2004
An investigation of the effects of the structure of gel materials on their adsorptive properties using a simple lattice-gas model
(R. Salazar and L. D. Gelb. Mol. Phys. 102 (2004) pp. 1015-1030)
Molecular Dynamics Simulations of the Polymerization of Aqueous Silicic Acid and Analysis of the Effects of Concentration on Silica Polymorph Distributions, Growth Mechanisms, and Reaction Kinetics
(N. Z. Rao and L. D. Gelb. J. Phys. Chem. B 108 (2004) pp. 12418-12428)
2003
Modeling laser-assisted particle removal using molecular dynamics
(K. M. Smith, M. Y. Hussaini, L. D. Gelb and S. D. Allen. Applied Physics A 77 (2003)
pp. 877-882)
Pore Size Distribution of Porous Glasses: A Test of the Independent Pore Model
(Susana Figueroa-Gerstenmaier, Josep Bonet Avalos, Lev D. Gelb, Keith E. Gubbins and Lourdes F. Vega. Langmuir
19 #20
(2003) pp. 8592-8604)
Molecular Modeling of Fluid-Phase Equilibria Using an Isotropic Multipolar Potential
(Erich A. Müller and Lev D. Gelb Ind. Eng. Chem. Res. 42 #17
(2003) pp. 4123-4131)
Monte Carlo simulations using sampling from an approximate potential
(Lev D. Gelb Journal of Chemical Physics 118 #17
(2003) pp. 7747-7750)
2002
Location of phase equilibria by temperature-quench molecular dynamics simulations
(Lev D. Gelb, and Erich A. Müller Fluid Phase Equilibria 203 #1-2
(2002) pp. 1-14)
Dynamics of the Capillary Rise in Nanocylinders
(Lev D. Gelb and Alicia C. Hopkins Nano Letters 2 #11
(2002) pp. 1281-1285)
The Ins and Outs of Capillary
Condensation in Cylindrical Pores
(Lev D. Gelb, Molecular Physics 100 #13
(2002) pp. 2049-2057)
Molecular Simulation of Capillary Phenomena in Controlled Pore Glasses
(Lev D. Gelb and K. E. Gubbins, Fundamentals of Adsorption 7, (2002)
pp. 333-340)
2001
Simulations of Capillary Condensation in Porous
Glasses
(Lev D. Gelb and K. E. Gubbins, AIChE Symposium Series 97 #325, pp. 292-295)
Phase Equilibria of Multicomponent Systems Using
Parallel Molecular Dynamics Algorithms
(Lev D. Gelb, María E. Suárez and Erich A Müller,
AIChE Symposium Series 97 #325, pp. 187-190)
2000
Characterization of Controlled Pore Glasses:
Molecular Simulations of Adsorption
(Lev D. Gelb and K. E. Gubbins,
Studies in Surface Science and Catalysis 128 (2000) pp. 61-69)
1999
Phase separation in confined systems (REVIEW ARTICLE)
(Lev D. Gelb, K. E. Gubbins, R. Radhakrishnan and M. Sliwinska-Bartkowiak,,
Reports on Progress in Physics 62 (1999) pp. 1573-1659)
Phase Transitions in Pores: Experimental and
Simulation Studies of Melting and Freezing
(M. Sliwinska-Bartkowiak, J. Gras, R. Sikorski, R. Radhakrishnan, L. Gelb, and
K. E. Gubbins, Langmuir 15 (1999) pp. 6060-6069)
Correlation Functions of Adsorbed Fluids in Porous
Glass: A Computer Simulation Study
(Lev D. Gelb and K. E. Gubbins, Molecular Physics 96 #12
(1999) pp. 1795-1804)
Pore Size Distributions in Porous Glasses:
A Computer Simulation Study
(Lev D. Gelb and K. E. Gubbins, Langmuir 15 #2 (1999)
pp. 305-308)
Characterization of Porous Glasses by
Adsorption: Models, Simulations and Data Inversion
(Lev D. Gelb and K. E. Gubbins, Fundamentals of Adsorption 6, (1999)
pp. 551-556)
Liquid-Liquid Equilibria in Porous Glasses:
Molecular Simulations and Experimental Results
(Lev D. Gelb, Malgorzata Sliwinska-Bartkowiak and Keith E. Gubbins,
Fundamentals of Adsorption 6, (1999) pp. 497-502)
1998
Characterization of Porous Glasses: Simulation
Models, Adsorption Isotherms, and the BET Analysis Method
(Lev D. Gelb and K. E. Gubbins, Langmuir 14
#8 (1998) pp. 2097-2111)
1997
Studies of Binary Liquid Mixtures in Cylindrical Pores:
Phase Separation, Wetting and Finite-Size Effects from Monte Carlo Simulations
(Lev D. Gelb and K. E. Gubbins, Physica A 244 (1997) pp. 112-123)
Liquid-Liquid Phase Separation in Cylindrical Pores; Quench
Molecular Dynamics and Monte Carlo Simulations
(Lev D. Gelb and K. E. Gubbins, Physical Review E 56 #3
(1997) pp. 3185-3196)
Kinetics of Liquid-Liquid Phase Separation of a Binary Mixture
in Cylindrical Pores
(Lev D. Gelb and K. E. Gubbins, Physical Review E 55
#2 (1997) pp. 1290R-1293R)
Phase Separation for Mixtures in Well-Characterized Porous
Materials: Liquid-Liquid Transitions
(M. Sliwinska-Bartkowiak et al, Fluid Phase Equilibria 136
#1-2 (1997) pp. 93-109)
1996
Decorated Lattice Models for Surface Phase Transitions
(Lev D. Gelb, Molecular Physics 88 #6 (1996) pp. 1541-1561)
1994
Surface Melting and Layering Transitions from a Lattice-Gas
Model
(Lev D. Gelb, Phys. Rev. B 50 #15 (1994) pp. 11146-11150)
Effects of Atomic-Force-Microscope Tip Characteristics on
Measurement of Solvation-Force Oscillations
(Lev D. Gelb and R. M. Lynden-Bell, Phys. Rev. B 49 #3 (1994)
pp. 2058-2066)
1993
Force Oscillations and Liquid Structure in Simulations of an
Atomic Force Microscope Tip in a Liquid
(Lev D. Gelb and R. M. Lynden-Bell, Chem. Phys. Letts. 211 #4,5
(1993) pp. 328-332)
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