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Publications
Proceedings
2021 Annual Meeting
Computational Molecular Science and Engineering Forum
Applications of Molecular Modeling to Study Interfacial Phenomena I
2021 Annual Meeting
Session: Applications of Molecular Modeling to Study Interfacial Phenomena I
Chair
Simon, C.
, Oregon State University
Co-Chairs
Shi, K.
, Northwestern University
Colón, Y.
Uche, O.
, Rochester Institute of Technology
Presentations
12:30 PM
(594a) The Influence of Coverage on Entropy: Changes in Vibrational Frequencies of CO on Pt (111)
Bae, J.
,
Peterson, A. A.
,
Goldsmith, C. F.
01:00 PM
(594c) Dynamical Evolution of Atomically Dispersed Catalysts: Ab Initio Molecular Dynamics Analysis of Thermal and Adsorbate-Induced Metal Atom Migration
Humphrey, N.
,
Mallikarjun Sharada, S.
,
Bac, S.
01:15 PM
(594d) Uncovering a Universal Molecular Mechanism of Salt Ion Adsorption at Solid/Water Interfaces
Misra, R. P.
,
Blankschtein, D.
01:30 PM
(594g) Predicting the Equilibrium Adsorption Morphologies of Surfactant Molecules at Metal-Water Interfaces Via Advanced Molecular Dynamics Simulations
Faeli Qadikolae, A.
,
Sharma, S.
01:45 PM
(594i) Understanding the Role of Charge Distribution and Pore Size for Water Vapor Adsorption in Idealized Nanoporous Materials
Mukherjee, K.
,
Colón, Y.
02:00 PM
(594j) Phase Behavior of Confined Multiple Sites Associating Lj Fluids in Functionalized Slit Pore: A Monte Carlo Study
Mandal, S. S.
,
Khan, S.