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

(376bj) Computational Corrections for Long Range Interactions in Periodic Simulations
Peter J. Ludovice, Clifford Henderson, Jakin B. Delony, Sahar Zenoozi
(376ao) Melting of Glucose Disaccharides Using Molecular Dynamic Methods
Eboni Hobley, Vinayak N. Kabadi
(376an) Electrochemical Reduction of CO2 on Transition Metal- P Block Compositions
Sahithi Ananthaneni, Rees B. Rankin
(376am) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
Christopher R. Iacovella, Justin Gilmer, Christoph Klein, Andrew Z. Summers, Matt Thompson, Peter Cummings, Clare McCabe, János Sallai, Peter Volgyesi
(376br) Studying Shape-Dependence of Structural Conformations for Coarse-Grained Thermo-Sensitive Bottle-Brush Polymer Models
Soumil Joshi, Karteek K. Bejagam, Sanket A. Deshmukh, Yaxin An
(376al) Metal Organic Frameworks As Cargos for the Delivery of an Anti-Cancer Drug, Curcumin
Abhishek Sose, Samrendra Singh, Yaxin An, Sanket A. Deshmukh
(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials
Nathan Abraham, Michael Shirts
(376aj) Applications of Freud for Nanoscale Simulation Analysis
Bradley Dice, Vyas Ramasubramani, Eric S. Harper, Matthew Spellings, Joshua A. Anderson, Sharon C. Glotzer
(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
(376ap) Systematic Coarse-Grained Mapping and Potential Learning
Maghesree Chakraborty, Andrew White
(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
(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
(376ag) Atomistic Insight Toward Dynamic Interactions in Pegylated Bovine Serum Albumin
Aravinda Munasinghe, Akshay Mathavan, Akash Mathavan, Ping Lin, Coray Colina
(376af) Molecular Dynamics Simulation on Human Beta-Defensin Type 3 Binding with CXCR4 Receptor
Jackson Penfield, Liqun Zhang
(376ae) Free Energy Calculation on Human ? Defensin Type 1 in Different Redox Conditions
Rabeta Yeasmin, Liqun Zhang
(376ad) Developing First-Principles Based Interatomic Potentials with Bayesian Inference
Noushin Omidvar, Hongliang Xin
(376bq) Effects of Coexisting Familial Mutants on Wild Type Amyloid?21-30 Assembly
Maghesree Chakraborty, Andrew White, Heta Gandhi, Dilnoza Amirkulova
(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
(376bv) Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique
Hiroya Nitta, Taku Ozawa
(376bd) Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study
Sandip Khan, Sanchari Bhattacharjee
(376be) First Principles-Based Multiscale Atomistic Methods for Next-Generation Electrocatalysts
Saber Naserifar
(376ba) Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media
Jianqiao Leng, Yang Zhao, Baojun Bai, Mingzhen Wei
(376ay) Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study
Richard A. Messerly, Brian Etz, Hyunguk Kwon
(376ax) Understanding Temperature-Induced Self-Folding of Thermo-Sensitive Polymer Grafted Graphene
Karteek K. Bejagam, Samrendra Singh, Soumil Joshi, Sanket A. Deshmukh
(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
(376av) Mechanistic Insights into Electrolyte Stability Toward Li/Na Anodes
Xiang Chen, Qiang Zhang
(376ac) The Use of Experiment Directed Simulations to Improve the Accuracy of Simulations
Dilnoza Amirkulova, Maghesree Chakraborty
(376bs) Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy
Kaining Duanmu, Christopher O'Connor, Cynthia M. Friend, Phillippe Sautet
(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
(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
(376at) Automated Implementation of Trappe Force Fields Using Mosdef
Becky Eggimann, Colin Bunner, Joern Siepmann
(376as) Modeling Inhibition of Biocatalysts By Ionic Liquids Using Metadynamics
Sarah Alamdari, Jim Pfaendtner
(376ar) Mosdef: A Python-Based Molecular Simulation and Design Framework
Justin Gilmer, Christoph Klein, Matthew W. Thompson, Andrew Z. Summers, János Sallai, Christopher R. Iacovella, Ákos Lédeczi, Peter Volgyesi, Peter Cummings, Clare McCabe
(376aq) Phase Thermodynamics and Ab Initio Simulations to Optimize Oxidation Resistance of High Entropy Alloys in Additive Manufacturing
Zachary Ulissi, Amish Chovatiya, Bryan Webler, Yining He, Maarten De Boer, Jose Loli
(376g) Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach
Robert Kuramshin, Omar Allam, Seung Soon Jang
(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
(376n) Artificial Neural Networks for Accurate Prediction and Analysis of Perovskite Bandgaps
Omar Allam, Seung Soon Jang, Pranav Gandham
(376bo) Stability of Ligand Protected Au Nanoclusters Under Electrochemical Reduction of CO2
Anantha Venkataraman Nagarajan, Rosalba Juarez-Mosqueda, Michael Cowan, Giannis Mpourmpakis
(376m) Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles
Mackenzie Mallard, SeungMin Lee, Connor Callaway, Seung Soon Jang
(376l) DNA Adsorption on Graphene: DFT Modeling Approach
Vaibhav Vasudevan, Dong Gun Oh, Seung Soon Jang, Ha Young Hwang
(376bn) Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study
Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai
(376i) Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis
Chun-Yen Liu, Shijia Zhang, Meng Li, Thomas Senftle
(376h) Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach
Seung Soon Jang, Jihoon Kim, Omar Allam, Jiankun Pu
(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
(376bf) Development of a Generic Mathematical Optimization-Based Nanomaterial Design Toolkit
Christopher L. Hanselman, David Miller, Chrysanthos Gounaris
(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
(376e) Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain
Michael Henry, Eric Jankowski
(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
(376d) Influence of Composition on Nucleation Process in CuNi System
Caroline Desgranges, Jerome Delhommelle, Solène Bechelli, Brittany Gonzalez
(376c) Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes
Gargi Agrahari, Abhijit Chatterjee