218 Faculty Candidates in CoMSEF II: Energy, Catalysis, and Interfaces


Description:
Autumn 2017 faculty candidates presenting their research related to computational molecular science and engineering. The purpose of this session is to give faculty candidates the chance to present their research earlier in the week.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A), Meet the Faculty Candidate Poster Session – Sponsored by the Education Division (T1)


Chair:
M. Scott Shell
University of California Santa Barbara
Department of Chemical Engineering
Santa Barbara, CA
93106-5080
Email: shell@engr.ucsb.edu

Co-Chair:
Amir Haji-Akbari
Assistant Professor
Yale University
Department of Chemical & Environmental Engineering
New Haven, CT
06520
Email: amir.hajiakbaribalou@yale.edu


Papers:
218a
Rational Design of Alloyed Materials for Engergy Conversion
Liang Zhang, University of Pennsylvania
218b
Climbing the Volcano: Active-Site Engineering at the Atomic Scale
Joseph H. Montoya, Lawrence Berkeley National Laboratory
218c
Developing Ab Initio Methodology for Advancing Catalytic Reactions
Eric Walker, University of South Carolina
218d
First-Principles-Derived Structure-Energy Relationship for Surface Oxides
Alexander V. Mironenko, University of Delaware; Dionisios G. Vlachos, University of Delaware
218e
First-Principles Based Design of Reaction Conditions for the Catalytic Conversion of Methane to Methanol over Cu-Exchanged SSZ-13
Florian Göltl, University of Wisconsin-Madison; Manos Mavrikakis, University of Wisconsin-Madison
218f
Reaction Ensemble Monte Carlo Simulations of Xylene Isomerization Under Confinement
Ryan Gotchy Mullen, University of Notre Dame; Edward J. Maginn, University of Notre Dame
218g
Understanding Separation and Catalysis in Nanoporous Materials
Peng Bai, University of Minnesota
218h
Modeling Self-Assembly of Metal-Organic Frameworks with Enhanced Sampling Techniques
Yamil J. Colón, Argonne National Laboratory; Ashley Guo, University of Chicago; Lucas Antony, University of Chicago; Kyle Hoffmann, Northwestern University; Juan J. de Pablo, University of Chicago
218i
Computationally-Efficient High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage
N. Scott Bobbitt, Northwestern University; Arun Gopalan, Northwestern University; Benjamin Bucior, Northwestern University; Jiayi Chen, Northwestern University; Randall Q. Snurr, Northwestern University
218j
Effects of Ion Self-Energy on the Double Layer Structure and Properties at the Dielectric Interface
Rui Wang, Massachusetts Institute of Technology
Abstract Submissions Closed
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