Development of Realistic Models of MCM-41 Materials for Gas Adsorption Studies
Benoit Coasne1, Francisco R. Hung2 and Keith E. Gubbins2, (1)Laboratoire de Physicochimie de la Matière Condensée, CNRS (UMR 5617) & Université de Montpellier II, Place Eugène Bataillon, 34095, Montpellier cedex 5, France, (2)Department of Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way / Campus Box 7905, Raleigh, NC 27695-7905 |
Coarse-Grained Modeling of Sol-Gel Materials
Lev Gelb, Washington University, Department of Chemistry, Campus Box 1134, Saint Louis, MO 63130 |
Modeling Porous Carbons by Reverse Monte Carlo and Simultaneous Energy Minimization
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 and Keith E. Gubbins, North Carolina State University, Raleigh, NC 27695 |
Calibration of an Electronegativity Equalization Method Based on Dft Results to Evaluate the Partial Charges, Global Softness, and Local Softness of Zeolite Structures
Luis Bollmann, Hugh W. Hillhouse and W. Nicholas Delgass, Department of Chemical Engineering, Purdue University, Forney Hall, 480 Stadium Mall Drive, West Lafayette, IN 47907 |
Self-Assembly of Ordered Organic-Inorganic Materials
Alessandro Patti, Allan D. Mackie and Flor R. Siperstein, Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av dels Paisos Catalans, 26, Tarragona, 43007, Spain |
Modeling and Simulation of the Formation of Carbon Molecular Sieves by Carbon Deposition: Non-Linear Stochastic Approach
A. Argoti1, L. T. Fan1, W. P. Walawender1 and S. T. Chou2, (1)Department of Chemical Engineering, Kansas State University, 105 Durland Hall, Manhattan, KS 66506, (2)Department of Finance and Banking, Kun Shan University of Technology, No. 949, Da-Wan Rd., Yung-Kang City, Taiwan |