Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Chaudhari, M. I."'
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
Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at $T=300$K, are analyzed for the surface tension equation of state, desorption free energy profiles as
Externí odkaz:
http://arxiv.org/abs/1603.04033
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
The dependence on volume fraction $\varphi$ of the Flory-Huggins $\chi_{\mathrm{wp}}\left(\varphi\right)$ describing the free energy of mixing of polymers in water is obtained by exploiting the connection of $\chi_{\mathrm{wp}}\left(\varphi\right)$ t
Externí odkaz:
http://arxiv.org/abs/1410.1191
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
Parallel-tempering MD results for a CH$_3$(CH$_2$-O-CH$_2$)$_m$CH$_3$ chain in water are exploited as a data-base for analysis of collective structural characteristics of the PEO globule with a goal of defining models permitting statistical thermodyn
Externí odkaz:
http://arxiv.org/abs/1404.6693
This work tests the statistical mechanical theory of hydrophobic interactions, isolates consequences of excluded volume interactions, and obtains B2 for those purposes. Cavity methods that are particularly appropriate for study of hydrophobic interac
Externí odkaz:
http://arxiv.org/abs/1303.6597
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