David Sholl Publications

Submitted Papers

Dense Metal Membranes for Production of High Purity Hydrogen, David S. Sholl and Y. H. Ma, submitted to MRS Bulletin.

Understanding Macroscopic Diffusion of Adsorbed Molecules in Crystalline Nanoporous Materials via Atomistic Simulations, David S. Sholl, Accounts in Chemical Research, in press.

Identification of Destabilized Metal Hydrides for Hydrogen Storage Using First Principles Calculations, Sudhakar V. Alapati, J. Karl Johnson, and David S. Sholl, J. Phys. Chem. B, in press.

Bromine Atom Diffusion on Stepped and Kinked Copper Surfaces, D. M. Rampulla, A. J. Gellman and David. S. Sholl, Surface Science, in press.

Testing Predictions of Macroscopic Binary Diffusion Coefficients Using Lattice Models with Site Heterogeneity, David S. Sholl, Langmuir, in press.

Towards Computational Screening of Ternary Metal Alloys for Hydrogen Purification Membranes, Preeti Kamakoti and David S. Sholl, J. Membrane Sci., in press.

Applications of Density Functional Theory to Heterogeneous Catalysis, David S. Sholl, Royal Society of Chemistry Specialist Periodic Report on Theoretical Chemistry, in press.

Pt Thin Films on the Polar LaAlO3(100) Surface: A First-Principles Study, Aravind Asthagiri and David Sholl, Phys. Rev. B, in press.

Published Papers

First Principles Studies of Chiral Step Reconstructions of Cu(100) by Adsorbed Glycine and Alanine, Rees B. Rankin and David S. Sholl, J. Chem. Phys, 124 (2006) 074703.

Predictions of Selectivity and Flux for CH4/H2 Separations Using Single Walled Carbon Nanotubes as Membranes, Haibin Chen and David S. Sholl, J. Membrane Sci., 269 (2006) 152-160.

Efficient Simulation of Binary Adsorption Isotherms using Transition Matrix Monte Carlo, Haibin Chen and David S. Sholl, Langmuir, 22 (2006) 709-716.

First Principles Study of Adsorption and Dissociation of CO on W(111), Liang Chen, David S. Sholl, and J. Karl Johnson, J. Phys. Chem. B, 110 (2006) 1344-1349.

Using b-hydride Elimination to Test Propositions for Characterizing Surface Catalyzed Reactions, Xin Li, Andrew J. Gellman and David S. Sholl, Surf. Sci. Lett., 600 (2006) L25-L28.

Adsorption and Diffusion of Carbon Dioxide and Nitrogen through Single Walled Carbon Nanotube membranes, Anastasios I. Skoulidas, David S. Sholl, and J. Karl Johnson, J. Chem. Phys., 124 (2006) 054708.

Transport Diffusion of Gases Is Rapid In Flexible Carbon Nanotubes, Haibin Chen, J. Karl Johnson and David S. Sholl, J. Phys. Chem. B, 110 (2006) 1971-1975.

Quantitative Assessment of Hydrogen Diffusion by Activated Hopping and Quantum Tunneling in Ordered Intermetallics, Bhawna Bhatia and David S. Sholl, Phys. Rev. B., 72 (2005) 224302.

Enantiospecific Chemisorption of Small Molecules on Intrinsically Chiral Cu Surfaces, Bhawna Bhatia and David S. Sholl, Angew. Chemie Int. Ed., 44 (2005) 7761-7764.

Comparisons of Diffusive and Viscous Contributions to Transport Coefficients of Light Gases in Single-Walled Carbon Nanotubes, Suresh K. Bhatia, Haibin Chen, and David S. Sholl, Molecular Simulation, 31 (2005) 643-649.

Structures of Enantiopure and Racemic Glycine and Alanine Adlayers on Cu(110) and Cu(100) Surfaces, Rees B. Rankin and David S. Sholl, J. Phys. Chem. B, 109 (2005) 16764-16773.

Self Diffusion and Transport Diffusion of Light Gases in Metal Organic Framework Materials Assessed Using Molecular Dynamics Simulations, Anastasios Skoulidas and David S. Sholl, J. Phys. Chem. B, 109 (2005) 15760-15768.

Predictive Assessment of Surface Resistances in Zeolite Membranes Using Atomically Detailed Models, David Newsome and David Sholl, J. Phys. Chem. B, 109 (2005) 7237-7244.

Brownian Dynamics Study of Polymer Stabilized Particles, Nanotechnology, Wahab Almusallam and David Sholl. Nanotechnology, 16 (2005) S409-S415.

DFT Study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3 (100), SrTiO3 (111), SrTiO3 (110), Aravind Asthagiri and David Sholl, Surface Science, 581 (2005) 66-87.

Chemisorption and Diffusion of Hydrogen and Nickel on Flat and Stepped Nickel Surfaces, Bhawna Bhatia and David Sholl, J Chem Phys., 122 (2005) 204707.

Concentration Dependence of Transport Diffusion of Ethane in Silicalite: A Comparison Between Neutron Scattering Experiments and Atomically-Detailed Simulations, Shang-Shan Chong, Herve Jobic, Marie Plazanet and David Sholl, Chem. Phys. Lett., 408 (2005) 157-161.

Structure and Binding Site of Acetate on Pd(111) Determined Using Density Functional Theory and Low Energy Electron Diffraction, Joanna James, Dilano K Saldin, T. Zheng, W.T. Tysoe, and David S. Sholl, Catalysis Today, 105 (2005) 74-77.

The Structure of Formate Species on Pd(111) Calculated by Density Functional Theory and Determined Using Low Energy Electron Diffraction, T. Zheng, D. Stacchiola, J. James, D. S. Sholl, and W. T. Tysoe, Surface Science, 574 (2005) 166-174.

TCE Dechlorination Rates, Pathways, and Efficiency of Nanoscale Iron Particles with Different Properties, Yueqiang Liu, Sara Majetich, Krzysztof Matyjaszewski, Robert D. Tilton, David S. Sholl, and Gregory V. Lowry, Env. Sci. & Tech., 39 (2005) 1338-1345

Multiscale Models of Sweep Gas and Porous Support Effects on Zeolite Membranes, Anastasios I. Skoulidas and David S. Sholl, AIChE J., 51 (2005) 867-877

Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(111): A DFT study, Xin Li, Andrew J. Gellman, and David S. Sholl, J. Mol. Catal. A, 228 (2005) 77-82

Prediction of hydrogen flux through sulfur tolerant binary alloy membranes, Preeti Kamakoti, Bryan D Morreale, Micheal V. Ciocco, Bret H. Howard, Richard P. Killmeyer, Anthony Cugini, and David S. Sholl. Science, 307 (2005) 569-573

Structure of enantiopure and racemic alanine adlayers on Cu(110), Rees B. Rankin and David S. Sholl, Surf. Sci. Lett., 574 (2005) L1-L8

Diffusion of Hydrogen on Cubic Laves Phase HfTi2Hx Bhawna Bhatia, Xinjun Luo, C. A. Sholl, D. S. Sholl, J. Phys. Condens. Matter, 16 (2004) 8891-8903.

Ab Initio based Lattice Gas Modeling of Interstitial Hydrogen Diffusion in CuPd Alloys, Preeti Kamakoti and David Sholl, Phys. Rev. B, 71 (2005) 014301.

Kinetics of H2 desorption from C60, S. A. FitzGerald, R. Hannachi, D. Sethna, M. Rinkoski, Kurt K. Sieber, and David S. Sholl, Phys. Rev. B, 71 (2005) 045415

First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces, Tao Li, B. Bhatia, and David S. Sholl, J. Chem. Phys, 121, (2004), 10241-10249

Enantioselective Separation on Naturally Chiral Surfaces, Joshua D. Horvath, Anjanette Koritnik, Preetik Kamakoti, David S. Sholl, and Andrew J. Gellman, J. Am. Chem. Soc. 126 (2004) 14988-14994.

Determination of concentration dependent transport diffusivity of CF4 in silicalite by neutron scattering experiments and molecular dynamics simulations, Hervé Jobic, Anastasios I. Skoulidas, and David S. Sholl, J. Phys. Chem. B, 108 (2004) 10613-10616.

Rapid Diffusion of CH4/H2 Binary Mixtures in Carbon Nanotubes, Haibin Chen and David S. Sholl, J. Am. Chem. Soc., 126 (2004) 7778-7779.

Pt Thin Films on Stepped SrTiO3 Surfaces: SrTiO3 (620) and SrTiO3 (622), Aravind Asthagiri, David S Sholl, J. Mol. Catal. A., 216 (2004) 233-245.

Titration of Kink Sites on Cu(643) Using Iodine Adsorption, Preeti Kamakoti, Josh Horvath, Andrew J. Gellman and David S. Sholl, Surf Sci 563 (2004) 206-216.

A Comparison of Hydrogen Diffusivities in Pd and CuPd Alloys Using Density Functional Theory, Preeti Kamakoti and David S. Sholl, Journal of Membrane Science 225 (2003) 145-154..

Molecular Dynamics of self, corrected, and transport diffusivities of light gases in four silica zeolites to assess influences of pore shape and connectivity. Anastasios I. Skoulidas, David S. Sholl, J. Phys. Chem. A, 107 (2003) 10132-10141

Density Functional Theory Studies of the Interaction of H, S, Ni-H, and Ni-S, Complexes with MoS2 Basal Plane. Dan Sorescu, David S. Sholl, Anthony V. Cugini, J. Phys. Chem. B 108 (2004) 239-249.

Assessment of Heterochiral and Homochiral Glycine Adlayers on Cu(110) Using Density Functional Theory, Rees B. Rankin and David S. Sholl, Surface Science, 548 (2004) 301-308(8).

Comparing Atomistic Simulations and Experimental Measurements for CH4/CF4 Mixture Permeation Through Silicalite Membranes Anastasios I. Skoulidas, Travis C. Bowen, Christopher M. Doelling, John L. Falconer, Richard D. Noble, and David S. Sholl, J. Membrane Sci. 227 (2003) 123-136.

Density Functional Theory Studies of Sulfur Binding on Pd, Cu, and Ag and Their Alloys Dominic R. Alfonso, Anthony V. Cugini, and David S. Sholl, Surface Science 546 (2003) 12-26.

Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation. Anastasios I. Skoulidas, David S. Sholl, and R. Krishna, Langmuir 19 (2003) 7977-7988

Mechanisms and Rates of Interstitial H2 Diffusion in Crystalline C60 Blas P. Uberuaga, Arthur F. Voter, Kurt Ken Sieber, and David S. Sholl, Phys. Rev. Lett. 91 (2003) 105901

Monte Carlo Simulation of Single- and Binary-Component Adsorption of CO2, N2, and H2 in Zeolite Na-4A, E. Demet Akten, Ranjani Siriwardane, and David S. Sholl, Energy and Fuels, Energy and Fuels, 17 (2003) 977-983.

Diffusivities of Ar and Ne in Carbon Nanotubes, David M. Ackerman, Anastasios I. Skoulidas, David S. Sholl, and J. Karl Johnson, Molecular Simulation, 29 (2003) 677

Thin Pt films on the polar SrTiO3(111) surface: an experimental and theoretical study, Aravind Asthagiri, Christoph Niederberger, Andrew J. Francis, Lisa M. Porter, Paul A. Salvador, and David S. Sholl, Surface Science, 537 (2003) 134 - 152

A Comparative Study of CO Chemisorption on Flat and Stepped Ni Surfaces using Density Functional Theory Vaishali Shah, Tao Li, Kenneth L. Baumert, Hansong Chen and David S Sholl Surface Science 537 (2003) 217 - 227

Chiral Selection on Inorganic Crystalline Surfaces, Robert M. Hazen and David S. Sholl, Nature Materials 2 (2003) 367-374.

Rapid Diffusion of Gases in Carbon Nanotubes, Anastasios I. Skoulidas, David M. Ackerman, J. Karl Johnson, and David S. Sholl, Physical Review Letters, 89 (2002) 185901.

Analysis of Binary Transport and Self-Diffusivities in a Lattice Model for Silicalite, David Blanco Maceiras and David S. Sholl, Langmuir, 18 (2002) 7393-7400.

First Principles Study of Adsorption and Diffusion of Ni and Ni-thiophene Complexes on MoS2 Basal Planes, Daniel Sorescu, David S. Sholl, and Anthony Cugini, J. Phys. Chem. B 107 (2003) 1988-2000.

Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape, Anne Goj, David S. Sholl, E. Demet Akten, and Daniela Kohen, J. Phys. Chem. B, 106 (2002) 8367-8375.

First Principles Study of Pt Adhesion and Growth on SrO- and TiO2-terminated SrTiO3(100), Aravind Asthagiri and David S. Sholl, J. Chem. Phys., 116 (2002) 9914-9925.

Can Chiral Single Walled Nanotubes Be Used As Enantiospecific Adsorbents?, Timothy D. Power, Anastasios I. Skoulidas, and David S. Sholl, J. Am. Chem. Soc., 124 (2002) 1858-1859.

Atomically Detailed Models of the Effect of Thermal Roughening on the Enantiospecificity of Naturally Chiral Pt Surfaces, Timothy D. Power, Aravind Asthagiri, and David S. Sholl, Langmuir, 18 (2002) 3737-3748.

Transport Diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in Silicalite From Atomistic Simulations, Anastasios I. Skoulidas and David S. Sholl, J. Phys. Chem. B., 106 (2002) 5058-5067.

Adsorption and Separation of Hydrogen Isotopes in Carbon Nanotubes: Multicomponent Grand Canonical Monte Carlo Simulations, Sivakumar R. Challa, David S. Sholl, and J. Karl Johnson, Journal of Chemical Physics, 116 (2002) 814-824.

A Comparison of Atomistic Simulations and Experimental Measurements of Light Gas Permeation Through Zeolite Membranes, Travis C. Bowen, John L. Falconer, Richard D. Noble, Anastasios I. Skoulidas, and David S. Sholl, Industrial and Engineering Chemistry Research, 41 (2002) 1641-1650.

Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics, Anastasios I. Skoulidas and David S. Sholl, Journal of Physical Chemistry B, 105 (2001) 3151-3154.

Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents, David S. Sholl, Aravind Asthagiri, and Timothy D. Power, Journal of Physical Chemistry B, 105 (2001) 4771-4782 [invited feature article].

Light Isotope Separation in Carbon Nanotubes Through Quantum Molecular Sieving, Sivakumar R. Challa, David S. Sholl, and J. Karl Johnson, Physical Review B, 63 (2001) 245419.

Thermal Fluctuations in the Structure of Naturally Chiral Pt Surfaces, Aravind Asthagiri, Peter J. Feibelman, and David S. Sholl, Topics in Catalysis, 18 (2002) 193-200.

Effects of Surface Relaxation on Enantiospecific Adsorption on Naturally Chiral Pt Surfaces, Timothy D. Power and David S. Sholl, Topics in Catalysis, 18 (2002) 201-208.

Predicting Single-Component Permeance Through Macroscopic Zeolite Membranes from Atomistic Simulations, David S. Sholl, Industrial and Engineering Chemistry Research, 39 (2000) 3737.

Brownian Dynamics Simulation of the Motion of a Rigid Sphere in a Viscous Fluid Very Near A Wall, David S. Sholl, Michael K. Fenwick, Edward Atman, and Dennis C. Prieve, Journal of Chemical Physics, 113 (2000) 9268.

Kinetics of Hard Sphere and Chain Adsorption into Circular and Elliptical Pores, Anastasios I. Skoulidas and David S. Sholl, Journal of Chemical Physics, 113 (2000) 4379.

Enantiospecific Properties of Chiral Single Crystal Surfaces, Joshua D. Horvath, Andrew J. Gellman, David S. Sholl, and Timothy D. Power, in “Chirality: Physical Chemistry”, Janice Hicks (ed.), ACS Symposium Series, 810 (2002) 269-282.

Influences of Concerted Cluster Diffusion on Single File Diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31, David S. Sholl and Cha Kun Lee, Journal of Chemical Physics, 112 (2000) 817.

Modeling Single-Component Permeation Through A Zeolite Membrane from Atomic-scale Principles, David S. Sholl, in "Nanoporous Materials II", A Sayari, M. Jaroniec, and T. Pinnavia (eds.). Elsevier, Amsterdam (2000).

Quantum Sieving in Carbon Nanotubes and Zeolites, Qinyu Wang, Sivakumar Challa, David S. Sholl, and J. Karl Johnson, Physical Review Letters 82 (1999) 956.

Characterization of Molecular Cluster Diffusion in AlPO4-5 Using Molecular Dynamics, David S. Sholl, Chemical Physics Letters, 305 (1999) 269.

Characterizing Adsorbate Passage in Molecular Sieve Pores, David S. Sholl, Chemical Engineering Journal, 74 (1999) 25.

Enantiospecific Adsorption of Chiral Hydrocarbons on Naturally Chiral Pt and Cu Surfaces, Timothy D. Power and David S. Sholl, Journal of Vacuum Science and Technology A, 17 (1999) 1700.

A Generalized Surface Hopping Model, David S. Sholl and John C. Tully, Journal of Chemical Physics 109 (1998) 7702.

Reply to Comment on “Normal, Single-File, and Dual-Mode Diffusion of Binary Adsorbate Mixtures in AlPO4-5”, David S. Sholl and Kristen A. Fichthorn, Journal of Chemical Physics 109 (1998) 5693.

Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces, David S. Sholl, Langmuir, 14 (1998) 862.

Concerted Diffusion of Molecular Clusters in a Molecular Sieve, David S. Sholl and Kristen A. Fichthorn, Physical Review Letters 79 (1997) 3569.

Normal, Single-File, and Dual-Mode Diffusion of Binary Adsorbate Mixtures in AlPO4-5, David S. Sholl and Kristen A. Fichthorn, Journal of Chemical Physics 107 (1997) 4384.

Molecular Dynamics of Adsorption and Diffusion of n-Butane Adlayers on Pt(111), Janhavi S. Raut, David S. Sholl and Kristen A. Fichthorn, Surface Science 389 (1997) 88.

Adsorption Kinetics of Chemisorption by Surface Abstraction and Dissociative Adsorption, David S. Sholl, Journal of Chemical Physics 106 (1997) 289.

The Effect of Correlated Flights in Particle Mobilities During Single-File Diffusion, David S. Sholl and Kristen A. Fichthorn, Physical Review E 55 (1997) 7753.

The Influence of Cluster Diffusion on the Coarsening of Xe Films on Pt(111), David S. Sholl, Kristen A. Fichthorn, and Rex T. Skodje, Journal of Vacuum Science and Technology A 15 (1997) 1275.

Comment on ‘Constant Temperature Molecular Dynamics by Means of a Stochastic Collision Model II: The Harmonic Oscillator’ J. Chem. Phys. 104 (1996) 3732], David S. Sholl and Kristen A. Fichthorn, Journal of Chemical Physics 106 (1997) 1646.

Late Stage Coarsening of Adlayers by Dynamic Cluster Coalescence, David S. Sholl and Rex T. Skodje, Physica A 231 (1996) 631.

A Model Surface Reaction on Stepped Surfaces, David S. Sholl and Rex T. Skodje, Surface Science 345 (1996) 173.

Diffusion of Clusters of Atoms and Vacancies on Surfaces and the Dynamics of Diffusion Driven Cluster Coarsening, David S. Sholl and Rex T. Skodje, Physical Review Letters 75 (1995) 3158.

Exact Solutions of the Monomer-Monomer Reaction: Segregation, Poisoning, and Interface Evolution, David S. Sholl and Rex T. Skodje, Physical Review E 53 (1995) 335.

Surface Diffusion of H and CO on Cu/Ru(001): Evidence for Long-Range Trapping by Copper Islands, David E. Brown, David S. Sholl, Rex T. Skodje, and Steven M. George, Chemical Physics 201 (1995) 273.

Kinetic Phase Transitions and Bistability in a Model Surface Reaction I: Monte Carlo Simulations, David S. Sholl and Rex T. Skodje, Surface Science 334 (1995) 295.

Kinetic Phase Transitions and Bistability in a Model Surface Reaction II: Spatially Inhomogeneous Theories, David S. Sholl and Rex T. Skodje, Surface Science 334 (1995) 305.

Comment on ‘A Theoretical Stochastic Model for the A+1/2B2 à 0 Reaction [J. Chem. Phys. 98 (1993) 10017], David S. Sholl and Rex T. Skodje, Journal of Chemical Physics 101 (1994) 855.

Diffusion of Xenon on a Platinum Surface: The Influence of Correlated Flights, David S. Sholl and Rex T. Skodje, Physica D 71 (1994) 168.

Perturbative Calculation of Superperiod Recurrence Times in Nonlinear Chains, David S. Sholl and B. I. Henry, Physics Letters A 159 (1991) 21.

Recurrence Times in Cubic and Quartic Fermi-Pasta-Ulam Chains: A Shifted-Frequency Analysis, David S. Sholl and B. I. Henry, Physical Review A 44 (1991) 6364.

Modal Coupling in One-Dimensional Anharmonic Chains, David S. Sholl, Physics Letters A 149 (1990) 253.

Conference Proceedings and Other Publications

Igniting Nanotubes With A Flash, Bradley Bockrath, J. Karl Johnson, David S. Sholl, Bret Howard, Christopher Matranga, Wei Shi, and Daniel Sorescu, Science 297 (2002) 192 [non-peer reviewed letter].

A Semi-Lagrangian Approach to the Shallow Water Equations, J. R. Bates, Stephen F. McCormick, John Ruge, David S. Sholl, and Irad Yavneh Proc. Of the Sixth Copper Mountain Conference on Multigrid Methods 593, (1993)

Optimal Resolution in Maximum Entropy Image Reconstruction from Projections with Multigrid Acceleration, Mark A. Limber, Tom A. Manteuffel, Stephen F. McCormick, and David S. Sholl, Proc. Of the Sixth Copper Mountain Conference on Multigrid Methods 361, (1993)