2022 Annual Meeting

Session: Recent Advances in Molecular Modeling of Interfacial Thermodynamics and Dynamics

Chair

Gul Zerze, Princeton University

Co-Chair

Michael Howard, University of Texas At Austin

Presentations

03:30 PM

(181a) Optiboost: A Method for Choosing a Safe and Efficient Boost for the Bond-Boost Method in Accelerated Molecular Dynamics Simulations with Hyperdynamics
Jianming Cui, Kristen Fichthorn

03:45 PM

(181b) Coupling Replica Exchange with Backbone sampling Captures Conformational Changes on Protein-Protein Interfaces
Ameya Harmalkar, Jeffrey J. Gray

04:00 PM

(181c) Molecular Modes from NMR Relaxation in Fluids: Going Beyond the Bpp Theory
Philip Singer, Arjun Valiya Parambathu, Thiago Jose Pinheiro Dos Santos, George J. Hirasaki, Walter Chapman, Dilip Asthagiri

04:15 PM

(181d) Unbiased Coarse-Grained Monte Carlo Simulation Using SAXS-Data for Identification of Self-Assembled Nanostructures
Silabrata Pahari, Shuhao Liu, Mustafa Akbulut, Joseph Kwon

04:31 PM

(181e) Equilibrium Adsorption Morphologies of Surfactants at Metal-Water Interfaces Studied Using a Novel Free Energy Sampling Methodology in Molecular Simulations
Sumit Sharma, Himanshu Singh

04:46 PM

(181f) A Molecular Dynamics Simulation Study of the Kapitza Heat Transfer Resistance
Sebastian Schmitt, Simon Stephan, Hans Hasse

05:01 PM

(181g) Molecular Modeling of Alcohol Effects in Nonionic Surfactant Micelles with Density Functional Theory
Jinxin Lu, Walter Chapman

05:16 PM

(181h) Extracting Solid-Melt Interfacial Free Energy and Anisotropy Strength of Al-Cu Alloy Using Molecular Dynamics Simulations
Amrutdyuti Swamy, Pabitra Choudhury, Daniel Dolce

05:31 PM

(181i) Molecular Dynamics Simulation of O2 Transport in Nafion
Nicholas Tiwari

05:46 PM

(181j) Coarse-Grained Molecular Dynamics Investigation of Adsorption of Type IV Pili Proteins Onto Graphene-Cu(111) and Defective Graphene-Cu(111) Interfaces
Sourav Verma, Marina Davidson, Kenneth Benjamin