Journal ArticleDOI
Effect of environment on hydrogen bond dynamics in liquid water.
Alenka Luzar,David Chandler +1 more
TLDR
It is demonstrated that the long time dynamics of a single hydrogen bond in ambient liquid water is indeed characterized by significant nonexponential relaxation, and this complex relaxation is essentially uncorrelated to the specific bonding patterns near the tagged hydrogen bond.Abstract:
In a series of molecular dynamics calculations we simulate the dynamics of forming and breaking a hydrogen bond in liquid water at room temperature. We show that this dynamics is clearly nonexponential, yet virtually uncorrelated with the fluctuations of neighboring bonds.read more
Citations
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Journal ArticleDOI
Tuning CO2 Capture at the Gas/Amine Solution Interface by Changing the Solvent Polarity.
TL;DR: The results presented here offer a theoretical framework that helps in designing novel and more cost-effective solvents for CO2 scrubbing systems, while shedding further light on the intrinsic reaction mechanisms of interfacial environments in general.
Posted Content
Hiding in the crowd: Spectral signatures of overcoordinated hydrogen bond environments
Tobias Morawietz,Andres S. Urbina,Patrick K. Wise,Xiangen Wu,Wanjun Lu,Dor Ben-Amotz,Thomas E. Markland +6 more
TL;DR: In this paper, it was shown that OH groups appearing in spectral regions usually associated with non-hydrogen-bonded species actually correspond to hydrogen bonds formed in overcoordinated environments.
Journal ArticleDOI
Hydrogen Bond Kinetics, Ionic Dynamics, and Voids in the Binary Mixtures of Protic Ionic Liquids with Alkanolamines.
TL;DR: In this paper, the structural and dynamical properties of the mixtures of ionic liquids (ILs) with the conjugate forms of the cation in a 1:1 molar ratio were investigated.
Journal ArticleDOI
Tuning Solvent Miscibility: A Fundamental Assessment on the Example of Induced Methanol/ n-Dodecane Phase Separation.
Roberto Macchieraldo,Sascha Gehrke,Sascha Gehrke,Nagaphani Kumar Batchu,Barbara Kirchner,Koen Binnemans +5 more
TL;DR: It is found that better phase separation is not directly due to the presence of LiCl, butdue to the “hardening” of the hydrogen-bond network.
Journal ArticleDOI
Molecular dynamics study of racemic mixtures. II. Temperature dependence of the separation of ibuprofen racemic mixture with β-cyclodextrin in methanol solvent
TL;DR: In this article, molecular dynamics simulations were carried out to investigate properties of mixtures of ibuprofen and β-cyclodextrin both in vacuo and in solution with methanol solvent.