2016 AIChE Annual Meeting

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

COMSEF Poster session

Chair

Jeffrey R. Errington, University at Buffalo

Co-Chair

Erik Santiso, NC State University

Presentations

06:00 PM

(253bn) Multiscale Simulations of Protein Adsorption on Self-Assembled Monolayers
Jian Zhou
(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
Patrick G. Lafond, Sergei Izvekov, Jan W. Andzelm, Timothy W. Sirk
(253ca) Forming Auxetic Materials from Amorphous Networks
Daniel Reid, Nidhi Pashine, Sidney Nagel, Juan De Pablo
(253ac) Desolvation Barriers in Ionic Crystal Growth
Mark Joswiak, Michael F. Doherty, Baron Peters
(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
Mathew Cherukara, Badri Narayanan, Ross Harder, Subramanian K.R.S. Sankaranarayanan
(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
Maria Apostolopoulou, Alberto Striolo, Michail Stamatakis, Richard Day
(253ah) Mechanism of the Fcc-Hcp Phase Transformation in Solid Ar
Bingxi Li, Roland Faller
(253ar) Hybridization in DNA Self-Assembled Monolayer Studied with Atomistic Simulation and Free Energy Computation
Heng Ma, Tao Wei
(253c) Radical Mechanism for Low Temperature C-O Bond Activation on Metal/Metal Oxide Catalysts
Alexander V. Mironenko, Dionisios G. Vlachos
(253af) Effects of Ionic Liquids on HP35 Folding Thermodynamics
Vance Jaeger, Jim Pfaendtner
(253bj) Development of Transferable Coarse-Grained Force Fields Via Multistate Iterative Boltzmann Inversion
Timothy C. Moore, Christopher R. Iacovella, Clare McCabe
(253bz) Prediction of the Sooting Tendencies of Candidate Biofuels from Molecular Structure Via an Artificial Neural Network
Peter St. John, Drubajyoti Das, Charles S. McEnally, Lisa D. Pfefferle, Yannick J. Bomble, Seonah Kim
(253bq) Markov State Models Provide Insights into Dynamic Modulation of Protein Function
Zahra Shamsi, Saurabh Shukla, Chuankai Zhao, Diwakar Shukla
(253ag) Field-Sea: A Fast and Accurate Solvation Model
Libo Li
(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
Hanyu Gao, Konstantinov Ivan, Steven G. Arturo, Linda J. Broadbelt
(253al) Sintering of Bimetallic Ag-Au Nanoparticles By Molecular Dynamics
Eirini Goudeli, Sotiris E. Pratsinis
(253by) Force Spectroscopy of the Interaction Between Human Thrombin and Its Aptamer : Comparison Between Simulations and Experiments
Agnivo Gosai
(253d) Understanding Unfolded and Intrinsically Disordered Proteins Via Molecular Simulations
Gül Zerze, Jeetain Mittal
(253w) Study on the Computational Calculations and Experiments for Five-membered Nitrogen Heterocyclic Compounds and Polymers
Huiping Li, Shu-qin Liang, Dan Zhang, Lei Wang, Wei Liu
(253e) Kinetic Analysis for Molecular Simulations of Nucleation Processes with Low Barriers
David A. Nicholson, Gregory Rutledge
(253cb) Coarse Grained Model of Conformational Disorder Effects on the Electronic States of Poly(3-hexylthiophene) Chains
Joel Bombile, Michael Janik, Scott T. Milner
(253am) A Transferable Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Andrew Z. Summers, Christopher Iacovella, Peter Cummings, Clare McCabe, Olivia M. Cane
(253n) Molecular Simulations of Clay Swelling with Water–Methane and Water–Carbon Dioxide Mixtures
Qi Rao, Yongsheng Leng
(253f) Understanding the Shape-Control Mechanism in the Solution-Phase Growth of Ag Nanocrystals
Tonnam Balankura, Kristen Fichthorn
(253aq) Structural Changes on Coordination Polymer Ligands (CPL-bpp) Induced By CO2: Theoretical Study Based on Density Functional Theory and Grand Canonical Monte Carlo Simulation
Paul Meza-Morales, Maria Curet-Arana
(253as) Elucidating the Molecular Architecture of the Blood-Brain Barrier Tight Junctions
Shikha Nangia, Flaviyan Jerome Irudayanathan
(253at) Recent Advances in the Development of Cassandra: An Open Source Monte Carlo Framework for Phase Equilibria Calculations
Edward J. Maginn, Eliseo Marin Rimoldi
(253ae) Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT
Victor R. Vasquez, Kevin Schmidt
(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
Gaurav Kumar, Chih-Heng Lien, James Medlin, Michael J. Janik
(253bp) A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space
Johannes Hachmann
(253g) Molecular Dynamics of Inorganic and Organic Interfaces, Parametrization Based on Quantum Mechanical Simulation
Hiroya Nitta, Kosuke Ohata, Kenta Chaki, Taku Ozawa
(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps
David Sroczynski, Anastasia Georgiou, Ioannis G. Kevrekidis, William Gear, Eliodoro Chiavazzo
(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
Edward Gatzke, Kasey Catalfomo, Melissa A. Moss, Lauren Wolf
(253aw) Molecular Dynamics Simulation of Water and Ion Transport through Carbon Nanotubes
Michelle Aranha, Brian J Edwards
(253h) First-Principles Density Functional Theory Modeling Assisted Understanding on the Redox Properties of Nitrogen Doped Organic Molecules
Jiwoong Kang, Seung Soon Jang, Ki Chul Kim
(253i) A Grand Canonical Monte Carlo Simulation-Based Method for the Calculation of Electrical Potential inside Nano-Porous Electrodes
Patricia Taboada-Serrano, Evan Ney
(253ax) Understanding the Structure and Function of Enzymes in ILs for Improved Biocatalysis
Kayla Sprenger, Jim Pfaendtner
(253bw) Meta-Analysis of Cellular Toxicity of Cadmium-Containing Quantum Dots Using Bayesian Networks
Muhammad Bilal, Yoram Cohen, Rong Liu, Eunkeu Oh, Igor Medintz
(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
Marco Hülsmann, Dirk Reith, Karl N. Kirschner, Andreas Krämer, Martin Schenk
(253bo) Predicting Protein Dynamics in Complex Environments
Vincent Ustach, Roland Faller
(253ay) A General Tool Chain for Screening of Soft Materials
Christoph Klein, János Sallai, Trevor J. Jones, Christopher Iacovella, Clare McCabe, Peter Cummings
(253o) Integrating Molecular Modelling in Systems Engineering
Erich A. Muller, Claire S. Adjiman, George Jackson, Amparo Galindo
(253ak) Effects of Self-Energy of the Ions on the Double Layer Structure and Properties at the Dielectric Interface
Rui WANG, Zhen-Gang Wang
(253an) Nusimm: A User-Friendly Cloud Based Web Interface for Performing Molecular Simulations
Michael E. Fortunato, Coray Colina
(253bb) Elucidation of Microstructure and Its Connection to Thermophysical Properties of Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Utkarsh Kapoor, Jindal K. Shah
(253r) Automating Workflows for Surface Science and Catalysis
Joseph H. Montoya, Kristin Persson
(253ai) Effects of Surface Structure and Flourination on Electronic Structure of GaCl4 in  BETS2‐GaCl4 on Silver Surfaces
Rees B. Rankin, Sahithi Ananthaneni
(253bc) Predicting Octanol-Water Partition Coefficient and Force Field Development for NDMA Via Molecular Simulations
Himanshu Goel, Shanmuga Venkatesan, Neeraj Rai
(253l) First Principles Computational Study on Adsorption of Organic Methyl Iodide in Triethylenediamine Impregnated Activated Carbon
Byungchan Han, Hoje Chun
(253p) Evaluation of Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous and Organic Solvents By Molecular Theory of Solvation
Stepan Hlushak, Stanislav R. Stoyanov, Andriy Kovalenko