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

Monday, November 4, 2013: 6:00 PM
Grand Ballroom B (Hilton)
Description:
COMSEF Poster session

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Coray M. Colina
Email: colina@matse.psu.edu

Co-Chair:
David S. Sholl
Email: david.sholl@chbe.gatech.edu

- indicates paper has an Extended Abstract file available on CD.


(214a) Replica Exchange Dynamic Molecular Simulations of Cyclic and Linear Amphiphilic Homopolymer
Lixin Liu

(214aa) Ab Initio Modeling of the Direct Interaction of Surface Plasmons With Adsorbates On Metal Nanostructures
Matthew Morabito, Hongliang Xin and Suljo Linic

(214ab) Molecular Modeling and Characterization of Dextran-Coated Nanoparticles in Aqueous Medium
Chen Wang and Jee-Ching Wang

(214ac) Molecular Simulation Studies of Adsorption and Diffusion of Complex Molecules in Zeolites
Peng Bai, Michael Tsapatsis and J. Ilja Siepmann

(214ad) Ab Initio Excitation Energy Transfer in Peridinin-Chlorophyll a-Protein Complex
William P. Bricker and Cynthia S. Lo

(214ae) Nucleation of Two-Dimensional Boronate Ester-Linked Covalent Organic Framework Moieties in Solution
Brian Koo and Paulette Clancy

(214af) A Simulation Study of Equilibrium States in Supercooled Stillinger—Weber Silicon
Arvind K. Gautam and Pankaj A. Apte

(214ah) Molecular Dynamics Simulations of Cellulose Interaction With Polymeric Solid Acid
Xiaoquan Sun, Hongbo Du, S. Ranil Wickramasinghe and Xianghong Qian

(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 and Andrew M. Rappe

(214aj) Free Energy Based Method for Calculating Elastic Constants of Liquid Crystals
Abhijeet A. Joshi, Jonathan K. Whitmer, Orlando Guzman and Juan J. DePablo

(214ak) Polyelectrolyte Interactions: Theory and Simulation
Maria Sammalkorpi, Hanne Antila and Paul R. Van Tassel

(214al) Free Energy of Solvated Salt Bridges: A Simulation and Experimental Study
Andrew D. White, Andrew J. Keefe, Ann K. Nowinski, Qing Shao, Jim Pfaendtner and Shaoyi Jiang

(214am) Computing Effective Bond Orders in Periodic Materials
Thomas Manz

(214c) Molecular Interaction of Erythrosine B and Its Variations With Amyloid β Oligomer: Molecular Modeling Approach
Doyeon Koo, Juho Lee, Euisun Pyo, Seung Soon Jang and Inchan Kwon

(214d) DNA At the Nanoscale: Interactions With Proteins, Polycations, and Surfaces
Robert M. Elder and Arthi Jayaraman
File available
(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 and Francisco R. Hung

(214f) Metallocene-Functionalized Boron-Doped Nanocarbons for Electrochemical Applications
Zhongtao Zhang, Haining Liu and C. Heath Turner

(214g) Confinement and Adsorption of Fluids in Nanoporous Materials From Molecular Dynamics Simulations: Influence On Membrane Separation Performance
Hendrik Frentrup and Erich A. Muller

(214h) From Electrons to Engines: Kinetic Modeling of Low-Temperature Hydrocarbon Oxidation and Applications in Engine and Atmospheric Chemistry
Amrit Jalan and William H. Green Jr.

(214i) Structure, Dynamics and Crystallization of Ionic Liquids in the Bulk and Under Confinement
Xiaoxia He, Erik E. Santiso and Francisco R. Hung

(214j) Oil Dispersion Using Hydrophobins
Yuwu Chen, Paul Russo and 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 and Suk Woo Nam

(214l) Using Monte Carlo Simulations to Study Bulk and Interfacial Properties of Ionic Liquids
Kaustubh S. Rane and Jeffrey R. Errington

(214m) Coarse-Grained Modeling of the Phase Behavior of Thermodynamically Small Particle Assemblies
Ray M. Sehgal, David Ford and 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 and Seung Soon Jang
File available
(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks
Stefan Andersson and 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 and 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 and Bihter Padak

(214t) Scft Simulation of Rod-Coil Block Copolymer Nanocomposites
Lee Trask and Eric Cochran

(214v) GPU Accelerated Configurational Bias Monte Carlo Simulations of Branched Molecules
Jason R. Mick, Kamel I. Rushaidat, Eyad Hailat, Yuanzhe Li, Loren Schwiebert and Jeffrey J. 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 and Jeffrey J. Potoff

(214x) Ionic Liquid Design By Multivariate Characterization and Modeling
Subin Hada, Sarah Davis, Robert Herring III and Mario Richard Eden

(214y) Mechanical Deformation of dsDNA: Molecular Modeling Approach
Hyea H. Hwang, Byeong Jae Chun, Seung Soon Jang and Harold D. Kim

(214z) A Molecular Dynamics Study of the Effects of Ionic Liquids On Human Serum Albumin
Vance Jaeger and Jim Pfaendtner
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