2013 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

COMSEF Poster session

Chair

Coray M. Colina, Pennsylvania State University

Co-Chair

David S. Sholl, Georgia Institute of Technology

Presentations

06:00 PM

(214c) Molecular Interaction of Erythrosine B and Its Variations With Amyloid ? Oligomer: Molecular Modeling Approach
Doyeon Koo, Juho Lee, Euisun Pyo, Seung Soon Jang, Inchan Kwon
(214d) DNA At the Nanoscale: Interactions With Proteins, Polycations, and Surfaces
Robert M. Elder, Arthi Jayaraman
(214e) A Molecular Simulation Study of Dispersants and Oil Hydrocarbons At Atmospheric Air/Salt Water Interfaces
Zenghui Zhang, Thilanga P. Liyana-Arachchi, Paria Avij, Franz S. Ehrenhauser, Kalliat T Valsaraj, Francisco R. Hung
(214f) Metallocene-Functionalized Boron-Doped Nanocarbons for Electrochemical Applications
Zhongtao Zhang, Haining Liu, C. Heath Turner
(214ai) Hydrogen-Bonding-Suppressed Backbiting Reactions in Radical Polymerization of Acrylates: A Computational Study of Solvent Effects
Shi Liu, Sriraj Srinivasan, Michael C. Grady, Masoud Soroush, Andrew Rappe
(214g) Confinement and Adsorption of Fluids in Nanoporous Materials From Molecular Dynamics Simulations: Influence On Membrane Separation Performance
Hendrik Frentrup, Erich A. Muller
(214h) From Electrons to Engines: Kinetic Modeling of Low-Temperature Hydrocarbon Oxidation and Applications in Engine and Atmospheric Chemistry
Amrit Jalan, William Green
(214i) Structure, Dynamics and Crystallization of Ionic Liquids in the Bulk and Under Confinement
Xiaoxia He, Erik Santiso, Francisco R. Hung
(214j) Oil Dispersion Using Hydrophobins
Yuwu Chen, Paul Russo, Francisco R. Hung
(214k) Enhancing the Surface Reactivity of SrxY1-XTiO3 Mixed Ionic and Electronic Conductor Toward Fuel Oxidation in SOFC: First-Principles Study
Hyung Chul Ham, Hee Su Kim, Sung-Pil Yoon, Jonghee Han, Suk Woo Nam
(214l) Using Monte Carlo Simulations to Study Bulk and Interfacial Properties of Ionic Liquids
Kaustubh S. Rane, Jeffrey R. Errington
(214m) Coarse-Grained Modeling of the Phase Behavior of Thermodynamically Small Particle Assemblies
Ray M. Sehgal, David Ford, Dimitrios Maroudas
(214n) Effect of Mechanical Deformation On Structure in Nafion 117 From Molecular Dynamics Simulations
Khaldoon Abu-Hakmeh, Nicholas Piper, Nitid Cheevaphantusri, ByeongJae Chun, Seung Soon Jang
(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks
Stefan Andersson, Per-Erik Larsson
(214p) Simulated Thermal Annealing of Low-k Organosilicate Glass Materials Using the Reax-FF Force Field
Alexandra Raymunt
(214q) Structure and Transport Property of Sodium Dodecyl Surfate Micelle in Water Phase: Molecular Dynamics Simulation Approach
ByeongJae Chun, Seung Soon Jang
(214r) Molecular Dynamics Simulation of Dual Polyelectrolyte Coagulation With Natural Organic Matters in Aqueous System
Yoon Jung Choi
(214s) SOx Binding On Fly Ash Components for Oxy-Coal Combustion
Benjamin Galloway, Bihter Padak
(214aj) Free Energy Based Method for Calculating Elastic Constants of Liquid Crystals
Abhijeet A. Joshi, Jonathan K. Whitmer, Orlando Guzman, Juan De Pablo
(214t) Scft Simulation of Rod-Coil Block Copolymer Nanocomposites
Lee Trask, Eric Cochran
(214ak) Polyelectrolyte Interactions: Theory and Simulation
Paul Van Tassel, Maria Sammalkorpi, Hanne Antila
(214al) Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study
Andrew D. White, Shaoyi Jiang, Andrew J. Keefe, Ann K. Nowinski, Qing Shao, Jim Pfaendtner
(214v) GPU Accelerated Configurational Bias Monte Carlo Simulations of Branched Molecules
Jason R. Mick, Kamel I. Rushaidat, Eyad Hailat, Yuanzhe Li, Loren Schwiebert, Jeffrey Potoff
(214w) Simulation of Molecules of Arbitrary Geometry Using GO-MC (GPU-Optimized Monte Carlo)
Jason R. Mick, Kamel I. Rushaidat, Yuanzhe Li, Eyad Hailat, Loren Schwiebert, Jeffrey Potoff
(214x) Ionic Liquid Design By Multivariate Characterization and Modeling
Subin Hada, Sarah Davis, Robert Herring, Mario Eden
(214y) Mechanical Deformation of dsDNA: Molecular Modeling Approach
Hyea H. Hwang, Byeong Jae Chun, Seung Soon Jang, Harold D. Kim
(214z) A Molecular Dynamics Study of the Effects of Ionic Liquids On Human Serum Albumin
Vance Jaeger, Jim Pfaendtner
(214aa) Ab Initio Modeling of the Direct Interaction of Surface Plasmons With Adsorbates On Metal Nanostructures
Matthew Morabito, Hongliang Xin, Suljo Linic
(214ab) Molecular Modeling and Characterization of Dextran-Coated Nanoparticles in Aqueous Medium
Jee-Ching Wang, Chen Wang
(214ac) Molecular Simulation Studies of Adsorption and Diffusion of Complex Molecules in Zeolites
Peng Bai, Michael Tsapatsis, Joern Siepmann
(214ad) Ab Initio Excitation Energy Transfer in Peridinin-Chlorophyll a-Protein Complex
William P. Bricker, Cynthia S. Lo
(214am) Computing Effective Bond Orders in Periodic Materials
Thomas Manz
(214ae) Nucleation of Two-Dimensional Boronate Ester-Linked Covalent Organic Framework Moieties in Solution
Brian Koo, Paulette Clancy
(214af) A Simulation Study of Equilibrium States in Supercooled Stillinger—Weber Silicon
Arvind K. Gautam, Pankaj A. Apte
(214ah) Molecular Dynamics Simulations of Cellulose Interaction With Polymeric Solid Acid
Xiaoquan Sun, Hongbo Du, S. Ranil Wickramasinghe, Xianghong Qian
(214a) Replica Exchange Dynamic Molecular Simulations of Cyclic and Linear Amphiphilic Homopolymer
Lixin Liu