Adsorption Simulations and Biology: Grand Canonical Monte Carlo Calculations of Binding Locations, Occupancy, and Free Energies of Xenon in Comp and Mutant Phage T4 Lysozyme L99a
Brian K. Peterson, Computational Modeling Center, Air Products and Chemicals, Inc., Allentown, PA 18195-1501, Carlos A. Valenzuela, Air Products and Chemicals, Inc., Allentown, PA 18195-1501, Juan Carlos Sacristan Martin, Medical Center of Excellence, Air Products and Chemicals, Inc., Madrid, Spain and Nicholas P. Franks, Biophysics Section, Blackett Laboratory, Imperial College, South Kensington, London, United Kingdom |
Water Adsorption Isotherms in Molecularly Reconstructed Models of Activated and Un-Activated Carbons Obtained from Saccharose
Alberto Striolo, School of Chemical Biological and Materials Engineering, University of Oklahoma, Norman, OK 73019, Surendra K. Jain, Department of Chemical Engineering, North Carolina State University, North Carolina State University, Raleigh, NC 27695, Jorge P. Pikunic, Department of Biochemistry, University of Oxford, Oxford, OX1 3QU, United Kingdom, Roland J.-M. Pellenq, CNRS, Campus de Luminy, Centre de Recherche en Matière Condensée et Nanosciences, Marseilles, 13288, France, Ariel Chialvo, Chemical Science Division, Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6110, Keith E. Gubbins, North Carolina State University, 113 Riddick Labs, Raleigh, NC 27695 and Peter T. Cummings, Vanderbilt University, Department of Chemical Engineering, VU Station B 35160, Nashville, TN 37235-1604 |
Coarse Graining of Molecular Models for Fluids in Porous Materials
Bradd Libby, Univ. of Massachusetts, Dept. of Chem. Eng., Amherst, MA 01003 and Peter A. Monson, Chemical Engineering, Univ. of Massachusetts, Dept. of Chem. Engineering, 159 Goessmann Lab., Amherst, MA 01003-9303 |
Adsorption of Nitrogen and Methane in Ets-4
Gemma Bosch, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, Spain, Flor R. Siperstein, Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, Spain and Martin Lisal, Institut for Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Rozvojova 135, Prague, CZ-165 02, Czech Republic |
Adsorption of Water in Polyoxoniobate Materials. a Molecular Simulation Investigation
James P. Larentzos1, François Bonhomme2, May Nyman2 and Edward J. Maginn1, (1)University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556, (2)Geochemistry Department, Sandia National Laboratories, Albuquerque, NM 87185-0750 |
Density Functional Theory Model of Adsorption on Amorphous and Microporous Solids
Peter I. Ravikovitch and Alexander V. Neimark, TRI/Princeton, 601 Prospect Ave, Princeton, NJ 08542 |
Comparison of Adsorption of Spherical and Non-Spherical Nitrogen in Parallel Slit Pores Using Density Functional Theory: Density Profiles and Pore Size Distributions
Bryan J. Schindler1, Clare McCabe2, Peter T. Cummings1 and M. Douglas LeVan1, (1)Department of Chemical Engineering, Vanderbilt University, VU Station B #351604, 2301 Vanderbilt Place, Nashville, TN 37235-1604, (2)Department of Chemical Engineering, Vanderbilt University, Nashville, TN 37235-1604 |