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

(376bp) Energy Profiles of the Ring Puckering of Cyclopentane, Methylcyclopentane and Ethylcyclopentane
Martin R. Schenk, Karl N. Kirschner, Dirk Reith, Steven M. Graham, Wolfgang Heiden
(376bg) Modelling Micellization of Rhamnolipid Biosurfactant By Mesoscale Simulation
Ming-Tsung Lee, Zong-Yuan Cai, Yun-Chung Pan
(376al) Metal Organic Frameworks As Cargos for the Delivery of an Anti-Cancer Drug, Curcumin
Abhishek Sose, Samrendra Singh, Yaxin An, Sanket A. Deshmukh
(376q) Structure and Gas Transport Properties of Organic Mixed Matrices: Polymers of Intrinsic Microporosity with Organic Molecules of Intrinsic Microporosity
Coray Colina, Ping Lin, Alexander Demidov
(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
(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
(376r) Transport Mechanisms of Polar Solutes in a Cross-Linked Hii Phase Lyotropic Liquid Crystal Membrane
Benjamin J. Coscia, Michael Shirts
(376an) Electrochemical Reduction of CO2 on Transition Metal- P Block Compositions
Sahithi Ananthaneni, Rees B. Rankin
(376ao) Melting of Glucose Disaccharides Using Molecular Dynamic Methods
Eboni Hobley, Vinayak N. Kabadi
(376bi) Quantum-Based Predictions for Network-Altering Chemical Reactions in Siloxane Polymer Systems
Matthew Kroonblawd, Nir Goldman, James Lewicki
(376s) Towards Rational Design of Chemical Modulators to Improve Plant Drought Tolerance
Chuankai Zhao, Diwakar Shukla
(376ap) Systematic Coarse-Grained Mapping and Potential Learning
Maghesree Chakraborty, Andrew White
(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
(376t) Rosette Nanotubes for Applications in Water Filtration, Biosensing and Drug Delivery: A Molecule Dynamics Study
Vyshnavi Karra, Prabhat Tirpathi, Meni Wanunu, Sidi A Bencherif, Hicham Fenniri, Francisco Hung
(376bt) Contacts between Molecular Surfaces Allow Quick First-Principle Prediction of Dielectric Constant in Pure Liquids and Mixtures
Théophile Gaudin, Haibo Ma
(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
(376as) Modeling Inhibition of Biocatalysts By Ionic Liquids Using Metadynamics
Sarah Alamdari, Jim Pfaendtner
(376u) Investigating the Core-Shell Structure of Soot Using Molecular Modelling Methods
Kimberly Bowal, Jacob W Martin, Peter Grancic, Markus Kraft