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

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

Chair(s)

Pfaendtner, J., University of Washington

Co-chair(s)

Mayes, H., University of Michigan
Sarupria, S., University of Minnesota, Twin Cities

CoMSEF Poster session

Presentations

3:30 PM
(189cj) Understanding Reaction and Transport in External Electric Fields with Molecular Simulations
3:30 PM
(189af) Study of the Effect of a LiOH Layer over the Reactivity of Lithium Metal Anode
3:30 PM
(189ak) Web Applications for Rapid Characterization of Nanoporous Materials
3:30 PM
(189ck) Electrophilic Aromatic Substitution and Intrinsic Nature of Aromaticity
3:30 PM
(189at) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
3:30 PM
(189b) Probing Enzyme Catalyzed Hydrolysis of Cellulose in Ionic Liquids Using Enhanced Sampling Techniques
3:30 PM
(189bc) Combining Molecular Simulation, Liquid State Theory, and Gibbs Ensemble Techniques to Study the Structure, Thermodynamics, and Phase Behavior of Polymer-Solvent Mixtures
3:30 PM
(189cm) Using Artificial Neural Networks to Model Diffusion Characteristics in Lithium Solid State Electrolytes
3:30 PM
(189m) CO2 Adsorption in Nickel Based Metal Organic Framework Ni-DABCO: A Density Functional Theory and Grand Canonical Monte Carlo Study
3:30 PM
(189r) Modeling Rosette Nanotubes Using the Martini Forcefield
3:30 PM
(189bp) Thermodynamic Description of Shear-Induced Phase Transition in Jammed Soft Particle Glasses
3:30 PM
(189bw) PID Control Strategy for Thermostating and Barostating Molecular Dynamics Simulation
3:30 PM
(189ad) Computer-Aided Description of Materials Stability at the Nanoscale
3:30 PM
(189ai) Combinatorial Computational Studies Towards Advancing Lithium Ion Battery Technologies
3:30 PM
(189bt) CFD Simulations for Gas Solubility Measurements with Gas-Liquid Segmented Flows
3:30 PM
(189as) Mechanism Development for Catalyzed Ketene Production
3:30 PM
(189ay) Applications of Chemml Program Suite in Predicting Properties of Organic Materials: A Path to Data-Driven Discovery in Chemistry
3:30 PM
(189cf) Molecular Simulation of CO2 Absorption into MCM-41 Porous Material Filled with PDMS Solvent
3:30 PM
(189g) Multi-Scale Simulations of Biomacromolecules for Design of Biomaterials
3:30 PM
(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
3:30 PM
(189p) Efficient Generation of Polymer Amorphous Structure By Reverse-Mapping from Beads-Spring to Full-Atomistic Model
3:30 PM
(189cp) Screening of Nano Porous Materials for Large-Scale Molecular Separations
3:30 PM
(189w) GPU Accelerated Experiment Directed Metadynamics for Scattering Profile Biasing
3:30 PM
(189aa) Predicting Point Defect Concentrations in Complex, Disordered Oxides
3:30 PM
(189ah) The Influence of Pore Structure on Transport in Lyotropic Liquid Crystal Membranes
3:30 PM
(189am) Coarse-Grained Model for Simulating the Boiling Point of Asphaltenes
3:30 PM
(189ar) Comparison of Interatomic Potentials for Interfacial Studies of Ionic Liquid Systems
3:30 PM
(189av) Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics
3:30 PM
(189d) From Metal to Plastic: Computer-Assisted Material Design for Marine Engine Non-Structural Components
3:30 PM
(189h) Binding Rates of Polyaromatic Hydrocarbons during Soot Formation: Insights from Reactive Molecular Dynamics
3:30 PM
(189n) A Comparison of Crystalline and Icosahedral Order in Ag6Cu4 and CuAu Alloys
3:30 PM
(189bo) Refining the Nonrandom Two-Liquid Segment Activity Coefficient Model By Applying the Association Theory
3:30 PM
(189y) Composition Effect on the Nucleation Process in CuNi Systems
3:30 PM
(189ae) Dissipative Particle Dynamics Simulations of Reactant Transport through Multicompartment Micelle Nanoreactor
3:30 PM
(189cn) High-Throughput in silico Screening of Candidate Compounds for Deep Eutectic Solvents
3:30 PM
(189ap) A Molecular Dynamics Study on Interfacial Properties of NaClO4/Carbonate Electrolyte Near Graphene-Based Electrode for Na-Ion Battery
3:30 PM
(189bu) Thermodynamic Modeling of Saturn Particles and Phase Behavior in Patchy Colloid Mixtures
3:30 PM
(189bk) Prediction of Phase Behavior of Mixed Solvent Electrolyte Systems Using SAFT-VRE Morse EoS
3:30 PM
(189ba) Benchmarks for Adsorption on Transition Metal Oxide Surfaces: A Comparison of DFT to Experimental Data for NH3 on MnO(100)
3:30 PM
(189be) Molecular Dynamics Simulation of Hydration and Swelling of Mixed Layer Clays
3:30 PM
(189l) Competitive Adsorption of Toxic Gases in a Humid Environment: Insights from Density Functional Theory
3:30 PM
(189q) Structural and Vibrational Properties of a Si- and Se- Induced 216-Atom Quasi-Random Ingaas
3:30 PM
(189cb) Molecular Dynamics Analysis of Membrane Proteins As Biosurfactants into Triglycerides – Water Mixtures
3:30 PM
(189cd) Thermodynamic Stability of Thiolate-Protected Gold Nanoclusters: From Molecular to Metallic Systems
3:30 PM
(189ac) Importance of Molecular Conformations on Dipole Moment and Thermophysical Properties Estimation
3:30 PM
(189bx) Multiscale Modeling of Actin Filaments
3:30 PM
(189an) DFT Study on the Catalytic Activity of ALD-Grown Iron Oxide Nanoclusters for the Partial Oxidation of Methane to Methanol
3:30 PM
(189cl) Prediction of Hg0 and HgCl2 Adsorption Properties in UiO-66 Using Optimized Force-Fields
3:30 PM
(189ax) Proteins in Extreme Environments: From Understanding Life to Potential Applications
3:30 PM
(189f) Influence of Basis Set on the Electronic Structure and Physico-Chemical Properties of the Cerium Tribromide and the Cerium Tricloride: Two Lanthanide Compounds

Pages

Topics 

Computational Molecular Engineering

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