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Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
Water offers a large temperature domain of stable liquid, and the characteristic hydrophobic effects are first a consequence of the temperature insensitivity of equation-of-state features of the aqueous medium, compared to other liquids. On…
Helicity, a measure of the linkage of flux lines, has subtle and largely unknown effects upon dynamics. Both magnetic and hydrodynamic helicity are conserved for ideal systems and could suppress nonlinear dynamics. What actually happens is…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
The breakup dynamics of viscous liquid bridges on solid surfaces is studied experimentally. It is found that the dynamics bears similarities to the breakup of free liquid bridges in the viscous regime. Nevertheless, the dynamics is…
We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic…
We have studied by Molecular Dynamics computer simulations the dynamics of water confined in ionic surfactants phases, ranging from well ordered lamellar structures to micelles at low and high water loading, respectively. We have analysed…
In order to inquire the microscopic origin of observed multiple time scales in solvation dynamics we carry out several computer experiments. We perform atomistic molecular dynamics simulations on three protein-water systems namely,…
Hypothesis: The structural details, viscosity trends and dynamic phenomena in t-butanol/water solutions are closely related on the molecular scales across the entire composition range. Utilizing the experimental small- and wide-angle x-ray…
We present a direct comparison of the number of dynamically correlated molecules in the shear-mechanical and dielectric relaxations of the following seven supercooled organic liquids: triphenylethylene, tetramethyl-tetraphenyl-trisiloxane,…
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Yagasaki et al. present results from a molecular dynamics trajectory illustrating coarsening of ice, which they interpret as evidence of transient coexistence between two distinct supercooled phases of liquid water. We point out that…
By solving a simple kinetic equation, in the relaxation time approximation, and for a particular set of moments of the distribution function, we establish a set of equations which, on the one hand, capture exactly the dynamics of the…
We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…
Water and glycerol are well-known to facilitate the structural relaxation of amorphous protein matrices. However, several studies evidenced that they may also limit fast ($\sim$ pico-nanosecond, ps-ns) and small-amplitude ($\sim$ \AA )…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…