Free Energy and Structure

A simple and effective approach to determining free energies of hydro-phobic interactions makes use of the relationship 

The relationship in Eq. [28] can be used for a single solute pair if simulations are performed using the umbrella sampling technique.In this method, the solute-solute distance is constrained to lie within a small window, allowing for the efficient calculation of g r) over that restricted distance range. The effect of the constraint is subtracted from the calculated u r) after the fact. Results from several overlapping windows may be combined to yield the full potential of mean force. 

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Brezonik, P.L., Principles of linear free energy and structure-activity relationships and their applications to the fate of chemicals in aquatic systems, in Chemical Kinetic Dynamic in Aquatic Systems, Lewis Publishers, Boca Raton, FL, 1994, pp. 113-143. 

If two vapor pressures are indicated for a single composition, the structures must be different. Any total composition is made up of parent structure plus defects. If the lines cross, the total compositions and cadmium vapor pressures have become equal, but the cerium vapor pressures, total free energies, and structures in the two microphases are different. 

F. Floris, M. Persico, A. Tani and J. Tomasi, Free energies and structures of hydrated cations, based on effective pair potentials, Chem. Phys., 195 (1995) 207-220. 

Brezonik, P. L. (1990) Principles of Linear Free Energy and Structure Activity Relations and Their Application to Chemicals in Aquatic Systems. In Aquatic Chemical Kinetics, W. Stumm, Ed., Wiley-Interscience, New York. 

PRINCIPLES OF LINEAR FREE-ENERGY AND STRUCTURE-ACTIVITY RELATIONSHIPS AND THEIR APPLICATIONS TO THE FATE OF CHEMICALS IN AQUATIC SYSTEMS... 

Linear free-energy and structure-activity relationships... 

Quigley, D., Rodgta, P.M. Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. J. Chem. Phys. 128, 221101 (2008)... 

Takeuchi, M. Matubayasi, N. Kameda, Y. Minofar, B. Ishiguro, S. Umebayashi, Y, Free-Energy and Structural Analysis of Ion Solvation and Contact Ion-Pair Formation of li with BF4 and PF in Water and Carbonate Solvents. J. Phys. Chem. B 2012,116,6476-6487. 

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