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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What Is the Viscosity of Liquid Water Confined in a Hydrophobic Nanotube? Estimation Using a Novel Approach
TL;DR: In this paper , the authors compute the viscosity of water inside some hydrophobic carbon nanotubes (CNTs) in a wide range of temperatures including the supercooled regime.
Journal ArticleDOI
Anisotropy and Hybrid Heterosurface-Modulated Two-Dimensional Hydrogen Bond Network of Water
TL;DR: In this paper , the structure and dynamics of layered water structure near a bilayer heterosurface using classical molecular dynamics simulations and network graph theory are reported, where the authors observe a 2D sheet-like arrangement of hydrogen-bonded water molecules in the interfacial layer instead of 3D tetrahedral arrangements.
Journal ArticleDOI
Effect of Model Flexibility on the Behavior of Supercritical Water in Molecular Dynamics Simulation
TL;DR: In this article , the authors employ rigid SPC/E, TIP4P, and flexible SPC-Fw models to perform molecular dynamics simulations under extensive thermodynamics states (447 K to 847 K and 15 MPa to 31 MPa).
Journal ArticleDOI
Relaxation time scales of interfacial water upon fluid to ripple to gel phase transitions of bilayers.
TL;DR: In this article , a simulation of 1,2-dimyristoyl-sn-glycerol-3-phosphocholine lipid membranes is carried out to understand the influence of interface water on membrane functions at supercooled conditions.
Thickness of the air-water interface from first-principles simulation-based hydrogen bond dynamics
Gang Huang,Jie Huang +1 more
TL;DR: In this article , the authors determined the thickness of the air-water interface by interface hydrogen bond (HB) dynamics by density functional theory-based molecular dynamics (DFTMD) simulations, two extreme cases of the interface HB dynamics are obtained: one underestimates the HB breaking rate constant and the other overestimates it.