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
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Journal ArticleDOI
Microscopic dynamics of water around unfolded structures of barstar at room temperature
TL;DR: Though the structural transition of the protein in general results in less restricted water motions around its segments, but there are evidences of formation of new conformational motifs upon unfolding with increasingly confined environment around them, thereby resulting in further restricted water mobility in their hydration layers.
Journal ArticleDOI
The Influence of Ceramic Far-Infrared Ray (cFIR) Irradiation on Water Hydrogen Bonding and its Related Chemo-physical Properties
TL;DR: In this paper, the Fourier transform infrared spectroscopy (FT-IR) was used to explore hydrogen bonding change of cFIR-irradiated water; in addition, capillary viscometers, Gas Chromatographs (GC), Differential Scanning Calorimetry (DSC), contact angles, Franz cells, High Performance Liquid Chromatography (HPLC), and capillary electrophoresis analysis were used to evaluate its physical characteristics, such as viscosity, volatility, temperatures of water crystallization, surface tension, diffusion, hydrogen peroxide dissociation,
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Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding.
Mohammad Mehdi Koleini,Mohammad Hasan Badizad,Hassan Mahani,Ali Mirzaalian Dastjerdi,Shahab Ayatollahi,Mohammad Hossein Ghazanfari +5 more
TL;DR: In this paper, the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution were investigated and it was shown that ordered water monolayers developed immediate to a calcite substrate in contact with a saline solution.
Journal ArticleDOI
Heterogeneous Orientational Relaxations and Translation-Rotation Decoupling in (Choline Chloride + Urea) Deep Eutectic Solvents: Investigation through Molecular Dynamics Simulations and Dielectric Relaxation Measurements.
TL;DR: In this article, the authors explore the heterogeneous reorientation dynamics in [f choline chloride + (1 - f urea] deep eutectic solvents (DESs) at f = 033 and 040 in the temperature range 293 ≤ T/K ≤ 333.
Journal ArticleDOI
Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell
Aritri Biswas,Bhabani S. Mallik +1 more
TL;DR: In this article, a first principles molecular dynamics study of a deuterated aqueous solution of a single glycine moiety is presented to explore the structure, dynamics, and two-dimensional infrared spectra of water molecules found in the solvation shell of glycine.