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


Description:
TBD

Sponsor:
Thermodynamics and Transport Properties
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)


Chair:
Francisco R. Hung
Associate Professor
Northeastern University
Department of Chemical Engineering
110 Chemical Engineering
Boston, MA
70803
Phone Number: 6173738619
Email: f.hung@northeastern.edu

Co-Chair:
Erik E. Santiso
Assistant Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
Department of Chemical Engineering,
Raleigh, NC
02139
Email: eesantis@ncsu.edu


Papers:
685a
Enhanced Sampling Methods for Modulating Density Fields
Zhitong Jiang, University of Pennsylvania; Suruchi Fialoke, University of Pennsylvania; Amish Patel, University of Pennsylvania
685b
Mapped Averaging Methods for Accurate and Precise Evaluation of Free Energies and Other Properties By Molecular Simulation
Weisong Lin, University at Buffalo, The State University of New York; Akshara Goyal, University at Buffalo, SUNY; Sabry G. Moustafa, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York
685c
Predicting the Free Energy Landscape of Multicomponent Fluids
Nathan A. Mahynski, National Institute of Standards and Technology; Jeffrey R. Errington, University at Buffalo; Vincent K. Shen, National Institute of Standards and Technology
685d
A Novel Molecular Simulation Method for Liquid-Liquid Equilibria Predictions and in silico Screening of Desalination Solvents
Prashanth Chandran, Oklahoma State University; Jindal K. Shah, Oklahoma State University
685e
Ssages: A Comprehensive Platform for Enhanced Sampling Simulations
Hythem Sidky, University of Notre Dame; Yamil J. Colón, Argonne National Laboratory; Benjamin J. Sikora, University of Notre Dame; Cody Bezik, University of Chicago; Federico Giberti, University of Chicago; Ashley Guo, University of Chicago; Julian Helfferich, University of Chicago; Xikai Jiang, Argonne National Laboratory; Joshua Lequieu, University of Chicago; Jiyuan Li, University of Chicago; Joshua Moller, University of Chicago; Michael Quevillon, University of Notre Dame; Mohammad Rahimi, University of Chicago; Hadi Ramezani-Dakhel, University of Chicago; Vikramjit Rathee, University of Notre Dame; Daniel Reid, University of Chicago; Emre Sevgen, University of Chicago; Vikram Thapar, University of Chicago; Michael Webb, Argonne National Laboratory; Justin Wozniak, Argonne National Laboratory; Xujun Zhao, Argonne National Laboratory; Nicola J. Ferrier, Argonne National Laboratory; Olle G. Heinonen, Argonne National Laboratory; Giulia Galli, University of Chicago; François Gygi, University of California--Davis; Juan J. de Pablo, University of Chicago; Jonathan K. Whitmer, University of Notre Dame
685f
Multiscale Modeling of Multicompartment Micelle Nanoreactors
Connor Callaway, Georgia Institute of Technology; Parveen Sood, Georgia Institute of Technology; Seung Soon Jang, Georgia Institute of Technology
685g
Reaction Ensemble Monte Carlo: Applications to Ionic Liquids
Ryan Gotchy Mullen, University of Notre Dame; Edward J. Maginn, University of Notre Dame
685h
Temperature-Dependent Physicochemical Properties of Nitrotoluenes from Solvation Free Energies
Alauddin Ahmed, University of Michigan; Stanley I. Sandler, University of Delaware
Abstract Submissions Closed
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