Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session | AIChE

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Computational Molecular Science and Engineering Forum (CoMSEF) Poster Session

Chair(s)

Sholl, D. S., Georgia Institute of Technology

Co-chair(s)

Fichthorn, K., Pennsylvania State University

COMSEF Poster session

Presentations

6:00 PM
(178v) Simulations of Biomolecules in Nonaqueous Solvents
6:00 PM
(178d) Molecular Simulation Studies Relating Polycation Architecture to the Structure and Thermodynamics of Polycation-DNA Complexes
6:00 PM
(178j) Investigating β-Amyloid's Early Action On Hippocampal Neurons: A Computational Study
6:00 PM
(178ac) Molecular Dynamics Simulation Study of Tris(pentafluoroethyl)Trifluorophosphate-Based Ionic Liquid and Small Molecules Mixtures
6:00 PM
(178y) Rapid Determination of Entropy and Free Energy of Mixtures From Molecular Dynamics Simulations with the Two-Phase Thermodynamic Model
6:00 PM
(178g) Adsorption of Carbon Dioxide in Irmofs Using Molecular Simulations
6:00 PM
(178n) Ice Growth From Benzene, Naphthalene and Phenanthrene/Super-Cooled Water Solutions
6:00 PM
(178ae) Rational Design of DNA Functionalized Colloidal Particles
6:00 PM
(178x) New Methods for High Throughput Screening of Porous Materials
6:00 PM
(178z) Slab-Based (SB) Ewald: An Efficient Lattice Sum Method for Lennard-Jones Fluids with 1-D Density Variations
6:00 PM
(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
6:00 PM
(178q) Optimum Phase-Dependent Lennard-Jones Energy Cross-Parameters for Phase Equilibrium
6:00 PM
(178u) A Theoretical Study of the Hydration of Methane
6:00 PM
(178c) Molecular Simulations of Blends of Conjugated Polymers and Fullerene Derivatives for Bulk Heterojunction Organic Solar Cells
6:00 PM
(178i) Towards More Efficient Enhanced Sampling Methods to Study Phase Transitions
6:00 PM
(178o) Adsorption of Polar Compounds From Gas and Solution Phases Onto Zeolites
6:00 PM
(178a) Microscopic and Macroscopic Properties of Interfacial Water
6:00 PM
(178f) Molecular Mechanisms for Self-Assembly in Neurodegenerative Diseases
6:00 PM
(178m) Toward a Systematic Coarse Grained Model of Phase Behavior in Assemblies of Colloidal Particles
6:00 PM
(178s) Using Molecular Simulations to Understand Wetting of Fluid Mixtures
6:00 PM
(178w) GPU MCMC Developments: CBMC Nonpolar Molecules, Verlet Lists, and Architectural Optimizations
6:00 PM
(178e) Molecular Simulation Studies of Assembly of DNA-Grafted Nanoparticles: Effect of Grafted DNA Strand Sequence and Composition
6:00 PM
(178ab) CO2-Induced Plasticization in Copolyimides Containing a Sulfone Group
6:00 PM
(178p) Linear Basis Function Approaches to Efficient Free Energy Calculations
6:00 PM
(178t) Modeling Nonspecific Interactions in Biology
6:00 PM
(178b) Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water From Molecular Dynamics Simulations
6:00 PM
(178h) Vapor-Liquid Equilibria Using Monte Carlo Wang-Landau Simulations
6:00 PM
(178ad) All-Atom and United-Atom Simulations of Guanidinium-Based Ionic Liquids
6:00 PM
(178af) DFT Study of Structural, Electronic Properties and Acidity of TiO2/USY
6:00 PM
(178aa) An Asymptotically Consistent Approximant Method with Application to Soft and Hard-Sphere fluids
6:00 PM
(178l) Ionic Liquids Confined in Nanoporous Materials: Effects of Pore Size, Morphology and Material
6:00 PM
(178r) Probing the Adsorptive Behaviour of MIL-53(Al) Using Light Organics (C1-C4)

Topics 

Materials
Thermodynamics

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