2019 AIChE Annual Meeting

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

CoMSEF Poster session

Chair

Sapna Sarupria, University of Minnesota, Twin Cities

Co-Chair

Andrew Ferguson, University of Chicago

Presentations

03:30 PM

(376a) How Molecular Simulations Can Inform Business Decisions in Different Industrial Sectors: The Composelector Example
Erik Laurini, Domenico Marson, Andrea Mio, Sabrina Pricl, Maurizio Fermeglia
(376at) Automated Implementation of Trappe Force Fields Using Mosdef
Becky Eggimann, Colin Bunner, Joern Siepmann
(376v) Atomistic Simulation Studies of Artificial Water Channels in Membranes
Harish Vashisth, Yong Liu
(376c) Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes
Gargi Agrahari, Abhijit Chatterjee
(376au) An Accurate Coarse-Grained Model of Poly(acrylic acid) with Explicit Solvent Models of DMF and Water
Karteek K. Bejagam, Yaxin An, Samrendra Singh, Sanket Deshmukh
(376bh) Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations
Austin Clark, Stella D. Nickerson, Wan Luan Lee, Andrew Russell Solano, Tyler Williams, Gabriel Meyer, Granite J. Tait, Ben C. Battraw, Avenly H. Hansen
(376w) Deciphering the Effects of a Triple Mutation on the Structure and Dynamics of Human Interferon Alpha 2-a Via Atomistic Simulations
B. Lakshitha A. Perera, Ping Lin, Coray Colina
(376d) Influence of Composition on Nucleation Process in CuNi System
Caroline Desgranges, Jerome Delhommelle, Solène Bechelli, Brittany Gonzalez
(376bs) Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy
Kaining Duanmu, Christopher O'Connor, Cynthia M. Friend, Phillippe Sautet
(376x) Molecular Dynamics Simulations of New Ionic Liquids with Crystal-like Structures As Highly Selective Membrane Materials for CO2 Separation
Xiaoyang Liu, C. Heath Turner, Jason Bara, Kathryn E. O'Harra
(376bk) Mixed-Metal Influence on Purity of Process Performance for Metal-Organic Frameworks with Open Metal Sites for Olefin/Paraffin Separation
Wenqin You, Trisha Sen, David Sholl, Matthew J. Realff
(376bb) Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations
Size Zheng, Chidumebi Alim, Ying Wei, Eliel Akinbami, Md Symon Jahan Sajib, Tao Wei
(376y) Prediction of Rheological Properties of Ldpe Produced in High-Pressure Tubular Reactors
Maira Dietrich, Mariano Asteasuain PIP 0123CO, Adriana Brandolin, Claudia Sarmoria
(376e) Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain
Michael Henry, Eric Jankowski
(376f) Computational Study of Liposome Formation in Coaxial Turbulent Jet Flow Using CG-MD and CFD Approaches
Hossein Mohammadiarani, Antonio Costa, Xiaoming Xu, Celia Cruz, Su-Lin Lee, Diane Burgess, Bodhisattwa Chaudhuri
(376av) Mechanistic Insights into Electrolyte Stability Toward Li/Na Anodes
Xiang Chen, Qiang Zhang
(376z) Development of a New Computational Tool to Study Protein Assembly at the Blood-Brain Barrier Interface
Nandhini Rajagopal, Shikha Nangia
(376aw) The Transport Mechanism of CO2/CH4 Mixtures in Ionic Polyimides and Ionic Liquid Composite Membranes – MD Simulation Studies
C. Heath Turner, Henry Atkinson, Jason Bara, Joanna Szala-Bilnik, Asghar Abedini
(376aa) A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions
Owen Madin, Michael Shirts, Richard A. Messerly
(376bf) Development of a Generic Mathematical Optimization-Based Nanomaterial Design Toolkit
Christopher L. Hanselman, David Miller, Chrysanthos Gounaris
(376g) Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach
Robert Kuramshin, Omar Allam, Seung Soon Jang
(376ax) Understanding Temperature-Induced Self-Folding of Thermo-Sensitive Polymer Grafted Graphene
Karteek K. Bejagam, Samrendra Singh, Soumil Joshi, Sanket A. Deshmukh
(376ab) Modulating Protein Conformational Dynamics Via Salt-Bridging Interactions
Mohammadjavad Mohammadi, Harish Vashisth
(376h) Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach
Seung Soon Jang, Jihoon Kim, Omar Allam, Jiankun Pu
(376ay) Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study
Richard A. Messerly, Brian Etz, Hyunguk Kwon
(376i) Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis
Chun-Yen Liu, Shijia Zhang, Meng Li, Thomas Senftle
(376ac) The Use of Experiment Directed Simulations to Improve the Accuracy of Simulations
Dilnoza Amirkulova, Maghesree Chakraborty
(376bn) Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study
Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai
(376bq) Effects of Coexisting Familial Mutants on Wild Type Amyloid?21-30 Assembly
Maghesree Chakraborty, Andrew White, Heta Gandhi, Dilnoza Amirkulova
(376l) DNA Adsorption on Graphene: DFT Modeling Approach
Vaibhav Vasudevan, Dong Gun Oh, Seung Soon Jang, Ha Young Hwang
(376ba) Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media
Jianqiao Leng, Yang Zhao, Baojun Bai, Mingzhen Wei
(376m) Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles
Mackenzie Mallard, SeungMin Lee, Connor Callaway, Seung Soon Jang
(376be) First Principles-Based Multiscale Atomistic Methods for Next-Generation Electrocatalysts
Saber Naserifar
(376ad) Developing First-Principles Based Interatomic Potentials with Bayesian Inference
Noushin Omidvar, Hongliang Xin
(376bo) Stability of Ligand Protected Au Nanoclusters Under Electrochemical Reduction of CO2
Anantha Venkataraman Nagarajan, Rosalba Juarez-Mosqueda, Michael Cowan, Giannis Mpourmpakis
(376ae) Free Energy Calculation on Human ? Defensin Type 1 in Different Redox Conditions
Rabeta Yeasmin, Liqun Zhang
(376bd) Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study
Sandip Khan, Sanchari Bhattacharjee
(376af) Molecular Dynamics Simulation on Human Beta-Defensin Type 3 Binding with CXCR4 Receptor
Jackson Penfield, Liqun Zhang
(376n) Artificial Neural Networks for Accurate Prediction and Analysis of Perovskite Bandgaps
Omar Allam, Seung Soon Jang, Pranav Gandham
(376bv) Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique
Hiroya Nitta, Taku Ozawa
(376ag) Atomistic Insight Toward Dynamic Interactions in Pegylated Bovine Serum Albumin
Aravinda Munasinghe, Akshay Mathavan, Akash Mathavan, Ping Lin, Coray Colina
(376bc) On the Phase Behavior of Water like Fluid Models in Slit-like Pores with Walls Covered By Molecular Brushes
Victor Trejos, Orest Pizio, Stefan Sokolowski
(376ah) Molecular Dynamics Modeling Based Investigation of Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
Tibo Duran, Bruna Minatovicz, Hossein Mohammadiarani, Bodhisattwa Chaudhuri
(376ai) High-Pressure Phenomena in Adsorbed Films: A New Route to an Experimental Determination of Effective Tangential Pressure
Erik Santiso, Keith E. Gubbins, Kaihang Shi
(376o) First-Principles Study on Developing Li10-XSnP2S12-XClx Electrolyte with Outstanding Li-Ion Conductivity for High-Voltage Solid State Batteries
Kyungju Nam, Jeemin Hwang, Byungchan Han
(376bj) Computational Corrections for Long Range Interactions in Periodic Simulations
Peter J. Ludovice, Clifford Henderson, Jakin B. Delony, Sahar Zenoozi
(376az) Molecular Dynamics Simulation on Interaction of Human Beta Defensin Type 3 with Different Lipid Bilayers
Mouhmad Elayyan, George Rucker, Yilun Lee, Rabeta Yeasmin, Liqun Zhang
(376p) First-Principles Study on Unexpectedly Large Lattice Expansion of PdHx Nanoparticles Generated in Situ in TEM Graphene Liquid Cell
SungJun Hong, Hoje Chun, Byungchan Han
(376aj) Applications of Freud for Nanoscale Simulation Analysis
Bradley Dice, Vyas Ramasubramani, Eric S. Harper, Matthew Spellings, Joshua A. Anderson, Sharon C. Glotzer
(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials
Nathan Abraham, Michael Shirts