2018 AIChE Annual Meeting

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

CoMSEF Poster session

Chair

Jim Pfaendtner, University of Washington

Co-Chairs

Heather Mayes, University of Michigan
Sapna Sarupria, University of Minnesota, Twin Cities

Presentations

03:30 PM

(189aj) Modeling Side Chain Conformations of Bottlebrush Polymers from iSAFT Density Functional Theory
Yuchong Zhang, Shun Xi, Walter Chapman
(189cn) High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
Yudhajit Pal, Johannes Hachmann
(189t) Screening of Bio-Based Plasticizers for Poly(vinyl chloride) and Poly(lactic acid) Via Atomistic Simulations
Marcel Balçik, Hüsamettin D. Özeren, M. Goktug Ahunbay, J Richard Elliott
(189g) Multi-Scale Simulations of Biomacromolecules for Design of Biomaterials
Prhashanna Ammu, Joshua Condon, Phillip Taylor, Arthi Jayaraman
(189u) A Combined Molecular Dynamics and Experimental Study of an Imidazolium Based Ionic Liquid Electrolyte Solution for Low Temperature Applications
Yifei Xu, Wendy J. Lin, Zuofeng Zhao, Stella D. Nickerson, Hongyu Yu, Lenore L. Dai, Marisa E. Gliege
(189ak) Web Applications for Rapid Characterization of Nanoporous Materials
Benjamin Bucior, Randall Snurr
(189cp) Screening of Nano Porous Materials for Large-Scale Molecular Separations
Dai Tang, Grit Kupgan, Coray Colina, David S. Sholl
(189bh) Feasst: Free Energy and Advanced Sampling Simulation Toolkit
Harold Hatch, Nathan Mahynski, Vincent K. Shen
(189be) Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays
Mahsa Rahromostaqim, Muhammad Sahimi
(189al) Agglomerate Formation with Polydisperse Primary Particles in the Transition Regime
Georgios Kelesidis, Eirini Goudeli, Sotiris E. Pratsinis
(189v) Biasing High-Dimensional Free-Energy Landscapes for the Detection of Stable Clusters in Self-Assembling Systems
Arushi Prakash, Christopher Fu, Jim Pfaendtner
(189cb) Molecular Dynamics Analysis of Membrane Proteins As Biosurfactants into Triglycerides – Water Mixtures
Juliana Erika Cristina Cardona Jaramillo, Oscar A. Alvarez, Luke E. K. Achenie, Andrés F. González
(189bp) Thermodynamic Description of Shear-Induced Phase Transition in Jammed Soft Particle Glasses
Fardin Khabaz, Michel Cloitre, Roger Bonnecaze
(189cm) Using Artificial Neural Networks to Model Diffusion Characteristics in Lithium Solid State Electrolytes
Karun K. Rao, Lars Grabow, Yan Yao
(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
Caroline Desgranges, Jerome Delhommelle, Steve Groven
(189ci) QSAR Modeling for Predicting Elimination Half-Life of Industrial Chemical Compounds
Krystalia Papadaki, Dimosthenis Sarigiannis, Spyros Karakitsios
(189co) Using Free Energy Perturbation (FEP) to Rank Binding Affinities for ssDNA-Wrapped Single-Walled Carbon Nanotube (SWCNTs)
Kevin R. Hinkle, Frederick Phelan
(189bz) Fluid Behavior and Interfacial Structure of Heterogeneous GO Interlayer Pores
Xiaoning Yang, Tongfei Yu, Shuyan Liu
(189an) DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
Melissa Barona, Joseph T. Hupp, Omar K. Farha, Randall Snurr
(189h) Binding Rates of Polyaromatic Hydrocarbons during Soot Formation: Insights from Reactive Molecular Dynamics
Eirini Goudeli, Christopher J. Hogan
(189i) Capturing Non-Ideal Surfactant/Nanoparticle Interfacial Structure with Variable Coverage Molecular Simulations
Junwoong Yoon, Zachary Ulissi
(189bt) CFD Simulations for Gas Solubility Measurements with Gas-Liquid Segmented Flows
Pradeep Vyawahare, Mark W. Vaughn, Chau-Chyun Chen
(189w) GPU Accelerated Experiment Directed Metadynamics for Scattering Profile Biasing
Andrew White, Rainier Barrett
(189cc) Prediction of Calcium Carbonate Wettability By Low Salinity Water Flooding Using Molecular Dynamics Simulations
Mohamed S. AlHosani, Fernando Yrazu, Walter Chapman, Arjun V. Parambathu
(189ao) Conformational Mapping of Viral RNA Elements Using Atomistic Simulations
Lev Levintov, Harish Vashisth
(189j) Challenges and Strategies of Modeling Extra-Framework Metal Cations in Zeolites from First-Principles: Knowledge Learned from Cationic Iron Exchanged in SSZ-13
Sichi LI, William Schneider
(189ap) A Molecular Dynamics Study on Interfacial Properties of NaClO4/Carbonate Electrolyte Near Graphene-Based Electrode for Na-Ion Battery
Sungwon Park, Eunsu Paek
(189cd) Thermodynamic Stability of Thiolate-Protected Gold Nanoclusters: From Molecular to Metallic Systems
Michael Cowan, Michael G. Taylor, Giannis Mpourmpakis
(189bm) Measurement of the Liquid Thermal Conductivity of HFO-1336mzz(Z)(cis-1,1,1,4,4,4-hexafluoro-2-butene) By Transient Hot-Wire Method
Shuo Qiu, Xueqiang Wang, Jiangtao Wu
(189ck) Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
Mohamed S. AlHosani, Walter Chapman
(189bw) PID Control Strategy for Thermostating and Barostating Molecular Dynamics Simulation
Luke Achenie, Shih-Han Wang
(189k) Molecular Simulations of Liquid-like Assemblies of Intrinsically Disordered Proteins
Gregory L. Dignon, Jeetain Mittal, Wenwei Zheng, Young C. Kim
(189x) Aggregation Behavior of 1-n-Dodecyl-3-Methylimidazolium Octylsulfate Biamphiphilic Ionic Liquid in Aqueous Solution
Utkarsh Kapoor, Jindal K. Shah
(189aq) Gating Mechanisms during Actin Filament Elongation By Formins
Fikret Aydin, Gregory A. Voth, Naomi Courtemanche, Thomas D. Pollard
(189y) Composition Effect on the Nucleation Process in CuNi Systems
Solène Bechelli, Brittany Gonzalez, Caroline Desgranges, Jerome Delhommelle
(189ar) Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
Felix Tiet, Matt Thompson, Peter Cummings
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
N. Scott Bobbitt, Randall Snurr
(189cj) Understanding Reaction and Transport in External Electric Fields with Molecular Simulations
Yi He, Shen Tan
(189ch) Atomistic Simulation of Sliding Friction between Two Silicon-Carbide Surfaces
Nariman Piroozan, Saber Naserifar, Muhammad Sahimi
(189m) CO2 Adsorption in Nickel Based Metal Organic Framework Ni-DABCO: A Density Functional Theory and Grand Canonical Monte Carlo Study
Orlando A. Mulero Flores, Paul Meza-Morales, Maria Curet-Arana
(189cl) Prediction of Hg0 and HgCl2 Adsorption Properties in UiO-66 Using Optimized Force-Fields
Hongjian Tang, Hanjun Fang, David S. Sholl, Yufeng Duan
(189as) Mechanism Development for Catalyzed Ketene Production
Charles J. McGill, Sara Jo Taylor, Phillip R. Westmoreland
(189br) Isotropic-Nematic-Smectic Transition of Highly Confined Semi-Flexible Polymer Solutions
Yeng-Long Chen, Dmytro Luzhbin, Supriya Roy
(189aa) Predicting Point Defect Concentrations in Complex, Disordered Oxides
Samantha L. Millican, Ann M. Deml, Alan Weimer, Aaron M. Holder, Vladan Stevanovic, Charles B. Musgrave
(189bn) Thermodynamic Properties and Molecular Interactions of Azeotropic Mixtures Using Molecular Simulation and Modeling
Dongyang Li, Hong Li, Xingang Li, Xin Gao, Li Xi
(189bf) Reactive Sorption of Sulfur Contaminants By Copper Oxide: A First-Principles Study
Tirso Lopez-Ausens, Phillippe Sautet, Dante Simonetti
(189ab) Reweighting Molecular Simulation Configurations for Rapid Force Field Parameterization
Richard A. Messerly, Michael Shirts, S. Mostafa Razavi
(189n) A Comparison of Crystalline and Icosahedral Order in Ag6Cu4 and CuAu Alloys
Brittany Gonzalez, Solene Bechelli, Caroline Desgranges, Jerome Delhommelle
(189bu) Thermodynamic Modeling of Saturn Particles and Phase Behavior in Patchy Colloid Mixtures
Yiwei Zhu, Artee Bansal, Walter Chapman
(189cf) Molecular Simulation of CO2 Absorption into MCM-41 Porous Material Filled with PDMS Solvent
Jeffery Culp, David Hopkinson, Wei Shi