Computational Molecular Science and Engineering Forum | |||
Session 636 - Multiscale Modeling II | |||
Papers are sollicited on novel computational and theoretical methods, as well as applications of methods to bridge length and/or time scales in all areas of chemical engineering, including thermodynamics, catalysis and reaction engineering, separation processes, material properties, etc... | |||
Chair: | Marc-Olivier Coppens | ||
CoChair: | Cameron F. Abrams | ||
CoSponsor(s): | Thermodynamics and Transport Properties Computing Systems and Technology Division Catalysis and Reaction Engineering Division | ||
636a | Multiscale Simulations of Ortho-Terphenyl in Bulk and Freestanding Films Jayeeta Ghosh, Roland Faller | ||
636b | Determination of the Onset of Structural Transitions in Condensed Matter through Coarse Molecular Dynamics Miguel A. Amat, Yannis G. Kevrekidis, Dimitrios Maroudas | ||
636c | The Properties of Asymmetric Binary Lennard-Jones Mixtures Using Coarse-Grained Two-Body Effective Potentials Timothy I. Morrow, Keith E. Gubbins | ||
636d | Coarse-Grained Lattice Kinetic Monte Carlo Simulations of Defect Aggregation in Crystalline Silicon Jianguo Dai, Warren D. Seider, Talid R. Sinno | ||
636e | Mesoscale Simulations of Hydrated Nafion Membranes Aleksey Vishnyakov, Alexander V. Neimark | ||
636f | Calculation of Local Pressure Tensors in Systems with Many-Body Interactions Hendrik Heinz, Wolfgang Paul, Kurt Binder | ||
636g | Multiscale Simulation of Self-Assembly of Nanoparticles in Diblock Copolymers Maurizio Fermeglia, Sabrina Pricl | ||
636h | Integrated Process and Product Analysis for Automotive Paint Spray: a Multiscale Approach Jia Li, Jie Xiao, Yinlun Huang, Helen H. Lou |
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