2019 AIChE Annual Meeting

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

CoMSEF Poster session

Chair

Sarupria, S., University of Minnesota, Twin Cities

Co-Chair

Ferguson, A., University of Chicago

Presentations

03:30 PM

(376a) How Molecular Simulations Can Inform Business Decisions in Different Industrial Sectors: The Composelector Example
Laurini, E., Marson, D., Mio, A., Pricl, S., Fermeglia, M.
(376at) Automated Implementation of Trappe Force Fields Using Mosdef
Eggimann, B., Bunner, C., Siepmann, J.
(376v) Atomistic Simulation Studies of Artificial Water Channels in Membranes
Vashisth, H., Liu, Y.
(376c) Relating Segregation Behavior in Metal Alloy Nano-Particles of Different Shapes and Sizes
Agrahari, G., Chatterjee, A.
(376au) An Accurate Coarse-Grained Model of Poly(acrylic acid) with Explicit Solvent Models of DMF and Water
Bejagam, K. K., An, Y., Singh, S., Deshmukh, S.
(376bh) Oxidation State of Solutes in Molten Salts from Ab Initio Molecular Dynamics Simulations
Clark, A., Nickerson, S. D., Lee, W. L., Solano, A. R., Williams, T., Meyer, G., Tait, G. J., Battraw, B. C., Hansen, A. H.
(376w) Deciphering the Effects of a Triple Mutation on the Structure and Dynamics of Human Interferon Alpha 2-a Via Atomistic Simulations
Perera, B. L. A., Lin, P., Colina, C.
(376d) Influence of Composition on Nucleation Process in CuNi System
Desgranges, C., Delhommelle, J., Bechelli, S., Gonzalez, B.
(376bs) Computational Studies of the Oxidation and Reduction of Pd-Ag Alloy
Duanmu, K., O'Connor, C., Friend, C. M., Sautet, P.
(376x) Molecular Dynamics Simulations of New Ionic Liquids with Crystal-like Structures As Highly Selective Membrane Materials for CO2 Separation
Liu, X., Turner, C. H., Bara, J., O'Harra, K. E.
(376bk) Mixed-Metal Influence on Purity of Process Performance for Metal-Organic Frameworks with Open Metal Sites for Olefin/Paraffin Separation
You, W., Sen, T., Sholl, D., Realff, M. J.
(376bb) Protein Corona on a Gold Nanoparticle Studied with Discontinuous Molecular Dynamics and Atomistic Molecular Dynamics Simulations
Zheng, S., Alim, C., Wei, Y., Akinbami, E., Sajib, M. S. J., Wei, T.
(376y) Prediction of Rheological Properties of Ldpe Produced in High-Pressure Tubular Reactors
Dietrich, M., Asteasuain PIP 0123CO, M., Brandolin, A., Sarmoria, C.
(376e) Automating Transferable Coarse-Model Generation and Back-Mapping with an Open Source Toolchain
Henry, M., Jankowski, E.
(376f) Computational Study of Liposome Formation in Coaxial Turbulent Jet Flow Using CG-MD and CFD Approaches
Mohammadiarani, H., Costa, A., Xu, X., Cruz, C., Lee, S. L., Burgess, D., Chaudhuri, B.
(376av) Mechanistic Insights into Electrolyte Stability Toward Li/Na Anodes
Chen, X., Zhang, Q.
(376z) Development of a New Computational Tool to Study Protein Assembly at the Blood-Brain Barrier Interface
Rajagopal, N., Nangia, S.
(376aw) The Transport Mechanism of CO2/CH4 Mixtures in Ionic Polyimides and Ionic Liquid Composite Membranes – MD Simulation Studies
Turner, C. H., Atkinson, H., Bara, J., Szala-Bilnik, J., Abedini, A.
(376aa) A Bayesian Approach to Model Selection and Parameterization for Non-Bonded Interactions
Madin, O., Shirts, M., Messerly, R. A.
(376bf) Development of a Generic Mathematical Optimization-Based Nanomaterial Design Toolkit
Hanselman, C. L., Miller, D., Gounaris, C.
(376g) Analyzing the Bandgap of 3D Perovskite Oxides: Machine Learning Approach
Kuramshin, R., Allam, O., Jang, S. S.
(376ax) Understanding Temperature-Induced Self-Folding of Thermo-Sensitive Polymer Grafted Graphene
Bejagam, K. K., Singh, S., Joshi, S., Deshmukh, S. A.
(376ab) Modulating Protein Conformational Dynamics Via Salt-Bridging Interactions
Mohammadi, M., Vashisth, H.
(376h) Investigating Hybrid Organic-Inorganic Tin Perovskites for Li-Ion Battery Applications: DFT Modeling Approach
Jang, S. S., Kim, J., Allam, O., Pu, J.
(376ay) Elucidating Biofuel Sooting Mechanisms: A Combined Reaxff and DFT Study
Messerly, R. A., Etz, B., Kwon, H.
(376i) Statistical Learning Approaches for Identifying Descriptors of Metal/Support Interactions in Catalysis
Liu, C. Y., Zhang, S., Li, M., Senftle, T.
(376ac) The Use of Experiment Directed Simulations to Improve the Accuracy of Simulations
Amirkulova, D., Chakraborty, M.
(376bn) Design and Analysis of High-Spin Ground State Donor-Acceptor (DA) Polymers: A Computational Study
Sabuj, M. A., Huda, M. M., Rai, N.
(376bq) Effects of Coexisting Familial Mutants on Wild Type Amyloid?21-30 Assembly
Chakraborty, M., White, A., Gandhi, H., Amirkulova, D.
(376l) DNA Adsorption on Graphene: DFT Modeling Approach
Vasudevan, V., Oh, D. G., Jang, S. S., Hwang, H. Y.
(376ba) Simulation Study of Macromolecules Propagation Mechanism in Heterogeneous Porous Media
Leng, J., Zhao, Y., Bai, B., Wei, M.
(376m) Multiscale Modeling of the UV-Sensitive Spiropyran/Merocyanine Micelles
Mallard, M., Lee, S., Callaway, C., Jang, S. S.
(376be) First Principles-Based Multiscale Atomistic Methods for Next-Generation Electrocatalysts
Naserifar, S.
(376ad) Developing First-Principles Based Interatomic Potentials with Bayesian Inference
Omidvar, N., Xin, H.
(376bo) Stability of Ligand Protected Au Nanoclusters Under Electrochemical Reduction of CO2
Nagarajan, A. V., Juarez-Mosqueda, R., Cowan, M., Mpourmpakis, G.
(376ae) Free Energy Calculation on Human ? Defensin Type 1 in Different Redox Conditions
Yeasmin, R., Zhang, L.
(376bd) Wetting Behavior of Imidazolium Based Ionic Liquids: A Molecular Dynamics Study
Khan, S., Bhattacharjee, S.
(376af) Molecular Dynamics Simulation on Human Beta-Defensin Type 3 Binding with CXCR4 Receptor
Penfield, J., Zhang, L.
(376n) Artificial Neural Networks for Accurate Prediction and Analysis of Perovskite Bandgaps
Allam, O., Jang, S. S., Gandham, P.
(376bv) Efficient Generation of Full-Atomistic Polymer Amorphous Structure Adsorbed onto Solid Surfaces by Reverse-Mapping technique
Nitta, H., Ozawa, T.
(376ag) Atomistic Insight Toward Dynamic Interactions in Pegylated Bovine Serum Albumin
Munasinghe, A., Mathavan, A., Mathavan, A., Lin, P., Colina, C.
(376bc) On the Phase Behavior of Water like Fluid Models in Slit-like Pores with Walls Covered By Molecular Brushes
Trejos, V., Pizio, O., Sokolowski, S.
(376ah) Molecular Dynamics Modeling Based Investigation of Cryoconcentration of Solutes during Freezing and Its Impact on Protein Stability
Duran, T., Minatovicz, B., Mohammadiarani, H., Chaudhuri, B.
(376ai) High-Pressure Phenomena in Adsorbed Films: A New Route to an Experimental Determination of Effective Tangential Pressure
Santiso, E., Gubbins, K. E., Shi, K.
(376o) First-Principles Study on Developing Li10-XSnP2S12-XClx Electrolyte with Outstanding Li-Ion Conductivity for High-Voltage Solid State Batteries
Nam, K., Hwang, J., Han, B.
(376bj) Computational Corrections for Long Range Interactions in Periodic Simulations
Ludovice, P. J., Henderson, C., Delony, J. B., Zenoozi, S.
(376az) Molecular Dynamics Simulation on Interaction of Human Beta Defensin Type 3 with Different Lipid Bilayers
Elayyan, M., Rucker, G., Lee, Y., Yeasmin, R., Zhang, L.
(376p) First-Principles Study on Unexpectedly Large Lattice Expansion of PdHx Nanoparticles Generated in Situ in TEM Graphene Liquid Cell
Hong, S., Chun, H., Han, B.
(376aj) Applications of Freud for Nanoscale Simulation Analysis
Dice, B., Ramasubramani, V., Harper, E. S., Spellings, M., Anderson, J. A., Glotzer, S. C.
(376ak) Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials
Abraham, N., Shirts, M.