Concepedia

The fifth industrial fluid properties simulation challenge

Fiona Case, Anne M. Chaka, Jonathan Moore, Raymond D. Mountain, James D. Olson, Richard B. Ross, Martin Schiller, Vincent K. Shen, Eric Stahlberg

Fluid Phase Equilibria · 2009 · 17 citations · 8 references

DOI

Concepts

References

8

Prediction of Properties from Simulations:  Free Energies of Solvation in Hexadecane, Octanol, and Water

Erin M. Duffy, William L. Jorgensen · Journal of the American Chemical Society · 2000 · 500 citations

, , +17

Microscopic Structure and Solvation in Dry and Wet Octanol

Bin Chen, J. Ilja Siepmann · The Journal of Physical Chemistry B · 2005 · 138 citations

, , +17

From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

Edward J. Maginn · AIChE Journal · 2009 · 116 citations

, , +14

Solubility of Organic Compounds in Water/Octanol Systems. A Expanded Ensemble Molecular Dynamics Simulation Study of log<i>P</i>Parameters

Alexander P. Lyubartsev, Sven P. Jacobsson, Göran Sundholm et al. · The Journal of Physical Chemistry B · 2001 · 67 citations

, , +17

The first industrial fluid properties simulation challenge

Fiona Case, Anne M. Chaka, Daniel G. Friend et al. · Fluid Phase Equilibria · 2003 · 46 citations

, , +11