2017 Annual Meeting

Session: Recent Advances in Molecular Simulation III: Free Energy and Phase Equilibrium

TBD

Chair

Francisco Hung, Northeastern University

Co-Chair

Erik Santiso, NC State University

Presentations

08:00 AM

(685a) Enhanced Sampling Methods for Modulating Density Fields
Zhitong Jiang, Suruchi Fialoke, Amish Patel

08:19 AM

(685b) Mapped Averaging Methods for Accurate and Precise Evaluation of Free Energies and Other Properties By Molecular Simulation
Weisong Lin, Akshara Goyal, Sabry G. Moustafa, Andrew Schultz, David Kofke

08:38 AM

(685c) Predicting the Free Energy Landscape of Multicomponent Fluids
Nathan Mahynski, Jeffrey R. Errington, Vincent K. Shen

08:57 AM

(685d) A Novel Molecular Simulation Method for Liquid-Liquid Equilibria Predictions and in silico Screening of Desalination Solvents
Prashanth Chandran, Jindal K. Shah

09:16 AM

(685e) Ssages: A Comprehensive Platform for Enhanced Sampling Simulations
Jonathan Whitmer, Yamil J. Colón, Hythem Sidky, Juan J. de Pablo, Benjamin J. Sikora, Julian Helfferich, Emre Sevgen, Joshua Moller, Ashley Guo, Cody Bezik, Joshua Lequieu, Michael Webb, Hadi Ramezani-Dakhel, Mohammad Rahimi, Vikram Thapar, Jiyuan Li, Daniel Reid, Michael Quevillon, Vikramjit Rathee, Federico Giberti, François Gygi, Giulia Galli, Olle G. Heinonen, Nicola J. Ferrier, Justin Wozniak, Xujun Zhao, Xikai Jiang

09:35 AM

(685f) Multiscale Modeling of Multicompartment Micelle Nanoreactors
Connor Callaway, Parveen Sood, Seung Soon Jang

09:54 AM

(685g) Reaction Ensemble Monte Carlo: Applications to Ionic Liquids
Ryan Gotchy Mullen, Edward J. Maginn

10:13 AM

(685h) Temperature-Dependent Physicochemical Properties of Nitrotoluenes from Solvation Free Energies
Alauddin Ahmed, Stanley I. Sandler