A Novel Thermocell System Using Proton Solvation Entropy

2020 ◽  
Author(s):  
Takashi Kobayashi ◽  
Teppei Yamada ◽  
Makoto Tadokoro ◽  
Nobuo Kimizuka
Keyword(s):  
Solvation Entropy ◽  
Proton Solvation

scholarly journals Optimal Relabeling of Water Molecules and Single-Molecule Entropy Estimation

Biophysica ◽  
2021 ◽  
Vol 1 (3) ◽  
pp. 279-296
Author(s):  
Federico Fogolari ◽  
Gennaro Esposito
Keyword(s):  
Single Molecule ◽  
Degrees Of Freedom ◽  
Water Molecules ◽  
Maximum Information ◽  
Nearest Neighbours ◽  
Biomolecular Simulations ◽  
Solvent Molecules ◽  
Solvation Entropy ◽  
Dynamics Simulations ◽  
Internal Degrees Of Freedom

Estimation of solvent entropy from equilibrium molecular dynamics simulations is a long-standing problem in statistical mechanics. In recent years, methods that estimate entropy using k-th nearest neighbours (kNN) have been applied to internal degrees of freedom in biomolecular simulations, and for the rigorous computation of positional-orientational entropy of one and two molecules. The mutual information expansion (MIE) and the maximum information spanning tree (MIST) methods were proposed and used to deal with a large number of non-independent degrees of freedom, providing estimates or bounds on the global entropy, thus complementing the kNN method. The application of the combination of such methods to solvent molecules appears problematic because of the indistinguishability of molecules and of their symmetric parts. All indistiguishable molecules span the same global conformational volume, making application of MIE and MIST methods difficult. Here, we address the problem of indistinguishability by relabeling water molecules in such a way that each water molecule spans only a local region throughout the simulation. Then, we work out approximations and show how to compute the single-molecule entropy for the system of relabeled molecules. The results suggest that relabeling water molecules is promising for computation of solvation entropy.

scholarly journals Directly Relating Reduction Energies of Gaseous Eu(H2O)n3+,n= 55−140, to Aqueous Solution: The Absolute SHE Potential and Real Proton Solvation Energy

2009 ◽  
Vol 131 (37) ◽  
pp. 13328-13337 ◽  
Author(s):  
William A. Donald ◽  
Ryan D. Leib ◽  
Maria Demireva ◽  
Jeremy T. O’Brien ◽  
James S. Prell ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Solvation Energy ◽  
The Absolute ◽  
Proton Solvation

Experimental Study of Heat of Proton Solvation

1968 ◽  
Vol 49 (12) ◽  
pp. 5543-5544 ◽  
Author(s):  
M. De Pas ◽  
J. J. Leventhal ◽  
L. Friedman
Keyword(s):  
Experimental Study ◽  
Proton Solvation

scholarly journals Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

2015 ◽  
Vol 120 (8) ◽  
pp. 1793-1804 ◽  
Author(s):  
Rajib Biswas ◽  
Ying-Lung Steve Tse ◽  
Andrei Tokmakoff ◽  
Gregory A. Voth
Keyword(s):  
Aqueous Phase ◽  
Hydrated Proton ◽  
Proton Solvation
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