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Publications
Proceedings
2012 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session
2012 AIChE Annual Meeting
Session: Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session
Chair
Sholl, D. S.
, Georgia Institute of Technology
Co-Chair
Fichthorn, K.
, Pennsylvania State University
Presentations
06:00 PM
(178n) Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
(178ad) All-Atom and United-Atom Simulations of Guanidinium-Based Ionic Liquids
(178o) Adsorption of Polar Compounds From Gas and Solution Phases Onto Zeolites
(178ac) Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
(178p) Linear Basis Function Approaches to Efficient Free Energy Calculations
(178q) Optimum Phase-Dependent Lennard-Jones Energy Cross-Parameters for Phase Equilibrium
(178r) Probing the Adsorptive Behaviour of MIL-53(Al) Using Light Organics (C1-C4)
(178s) Using Molecular Simulations to Understand Wetting of Fluid Mixtures
(178ae) Rational Design of DNA Functionalized Colloidal Particles
(178t) Modeling Nonspecific Interactions in Biology
(178u) A Theoretical Study of the Hydration of Methane
(178v) Simulations of Biomolecules in Nonaqueous Solvents
(178w) GPU MCMC Developments: CBMC Nonpolar Molecules, Verlet Lists, and Architectural Optimizations
(178x) New Methods for High Throughput Screening of Porous Materials
(178af) DFT Study of Structural, Electronic Properties and Acidity of TiO2/USY
(178a) Microscopic and Macroscopic Properties of Interfacial Water
(178y) Rapid Determination of Entropy and Free Energy of Mixtures From Molecular Dynamics Simulations with the Two-Phase Thermodynamic Model
(178b) Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water From Molecular Dynamics Simulations
(178c) Molecular Simulations of Blends of Conjugated Polymers and Fullerene Derivatives for Bulk Heterojunction Organic Solar Cells
(178d) Molecular Simulation Studies Relating Polycation Architecture to the Structure and Thermodynamics of Polycation-DNA Complexes
(178e) Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition
(178z) Slab-Based (SB) Ewald: An Efficient Lattice Sum Method for Lennard-Jones Fluids with 1-D Density Variations
(178aa) An Asymptotically Consistent Approximant Method with Application to Soft and Hard-Sphere fluids
(178f) Molecular Mechanisms for Self-Assembly in Neurodegenerative Diseases
(178g) Adsorption of Carbon Dioxide in Irmofs Using Molecular Simulations
(178h) Vapor-Liquid Equilibria Using Monte Carlo Wang-Landau Simulations
(178i) Towards More Efficient Enhanced Sampling Methods to Study Phase Transitions
(178j) Investigating β-Amyloid's Early Action On Hippocampal Neurons: A Computational Study
(178ab) CO2-Induced Plasticization in Copolyimides Containing a Sulfone Group
(178k) Molecular Modeling of the Ionic Liquid [EMIM+][TFMSI-] Inside a Slit Nanoporous Electrode: Effect of Charge Density, Pore Size and Pore Loading On Properties of Confined ILs
(178l) Ionic Liquids Confined in Nanoporous Materials: Effects of Pore Size, Morphology and Material
(178m) Toward a Systematic Coarse Grained Model of Phase Behavior in Assemblies of Colloidal Particles
