2017 Annual Meeting

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

TBD

Chair

Hung, F., Northeastern University

Co-Chair

Santiso, E., NC State University

Presentations

08:00 AM

(685a) Enhanced Sampling Methods for Modulating Density Fields
Jiang, Z., Fialoke, S., Patel, A.

08:19 AM

(685b) Mapped Averaging Methods for Accurate and Precise Evaluation of Free Energies and Other Properties By Molecular Simulation
Lin, W., Goyal, A., Moustafa, S. G., Schultz, A., Kofke, D.

08:38 AM

(685c) Predicting the Free Energy Landscape of Multicomponent Fluids
Mahynski, N., Errington, J. R., Shen, V. K.

08:57 AM

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

09:16 AM

(685e) Ssages: A Comprehensive Platform for Enhanced Sampling Simulations
Whitmer, J., Colón, Y. J., Sidky, H., de Pablo, J. J., Sikora, B. J., Helfferich, J., Sevgen, E., Moller, J., Guo, A., Bezik, C., Lequieu, J., Webb, M., Ramezani-Dakhel, H., Rahimi, M., Thapar, V., Li, J., Reid, D., Quevillon, M., Rathee, V., Giberti, F., Gygi, F., Galli, G., Heinonen, O. G., Ferrier, N. J., Wozniak, J., Zhao, X., Jiang, X.

09:35 AM

(685f) Multiscale Modeling of Multicompartment Micelle Nanoreactors
Callaway, C., Sood, P., Jang, S. S.

09:54 AM

(685g) Reaction Ensemble Monte Carlo: Applications to Ionic Liquids
Mullen, R. G., Maginn, E. J.

10:13 AM

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