Zobrazeno 1 - 10
of 141
pro vyhledávání: '"Pratt, L. R."'
Here we study the shapes of droplets captured between chemically distinct parallel plates. This work is a preliminary step toward characterizing the influence of second-phase bridging between biomolecular surfaces on their solution contacts, i.e., ca
Externí odkaz:
http://arxiv.org/abs/2108.08101
Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if those protein channels provide environments similar to the aqueous solution hydration environment. Indeed, bulk aqueous solution is an important refe
Externí odkaz:
http://arxiv.org/abs/1912.04102
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
This review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. Firstly, the _inverse _temperature phenomenology of hydrophobic interactions, _i.e., str
Externí odkaz:
http://arxiv.org/abs/1604.06955
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 friction kernel (or memory function) $\gamma(t)$ characterizing single-molecule dynamics in strongly bound liquids exhibits two distinct relaxations with the longer time-scale relaxation associated with attractive intermolecular forces. This obse
Externí odkaz:
http://arxiv.org/abs/1411.1773
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