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Anion hydration is complicated by H-bond donation between neighboring water molecules in addition to H-bond donation to the anion. This situation can lead to competing structures for chemically simple clusters like (H$_2$O)$_n$Cl$^-$ and to anharmoni
Externí odkaz:
http://arxiv.org/abs/1907.07644
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures. Consequentl
Externí odkaz:
http://arxiv.org/abs/1808.10737
Laying a basis for molecularly specific theory for the mobilities of ions in solutions of practical interest, we report a broad survey of velocity autocorrelation functions (VACFs) of Li$^+$ and PF$_6{}^-$ ions in water, ethylene carbonate, propylene
Externí odkaz:
http://arxiv.org/abs/1801.07116
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects o
Externí odkaz:
http://arxiv.org/abs/1501.02495
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences reflecting Kr-
Externí odkaz:
http://arxiv.org/abs/1409.0897
Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individually subjects for specialized professional attention. Because it combine
Externí odkaz:
http://arxiv.org/abs/1303.3210
Akademický článek
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Publikováno v:
Journal of Physical Chemistry A; 12/27/2018, Vol. 122 Issue 51, p9806-9812, 7p
Akademický článek
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Publikováno v:
The Journal of Physical Chemistry - Part A; December 2018, Vol. 122 Issue: 51 p9806-9812, 7p