Related papers: Molecular Dynamics Study of Orientational Cooperat…
Analysis of SFG vibrational spectra of OH stretching bands in four experimental configurations shows that orientational motion of water molecule at air/water interface is libratory within a limited angular range. This picture is…
Here we characterize the motility of athermal swimming droplets within the framework of active rotational diffusion. Just like active colloids, their trajectories can be modeled with a constant velocity $V$ and a slow angular diffusion, but…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
Performing molecular dynamics simulations, we investigate the enormous slowdowns of water dynamics when approaching a glass transition or a solid interface. We show that both effects can be described on common grounds within a theoretical…
A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
In this article we study in detail the Q-vector dependence of the collective dynamics in simulated deeply supercooled SPC/E water. The evolution of the system has been followed for 250 ns at low T, allowing a clear identification of a two…
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…
We propose a dynamic structure of coupled dynamic molecular strings for supercooled small polar molecule liquids and accordingly we obtain the Hamiltonian of the rotational degrees of freedom of the system. From the Hamiltonian, the…
We present a Molecular Dynamics study of the single particle dynamics of supercooled water confined in a silica pore. Two dynamical regimes are found: close to the hydrophilic substrate molecules are below the Mode Coupling crossover…
Molecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network…
Investigating million-atom systems for very long simulation times, we demonstrate that the collective density-density correlation time ($\tau_{\alpha}$) in simulated supercooled water and silica becomes wavevector independent ($q^0$) when…
The collective dynamics in liquid water is an active research topic experimentally, theoretically and via simulations. Here, ab initio molecular dynamics simulations are reported in heavy and ordinary water at temperature 323.15 K, or…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
A huge amount of water at supercritical conditions exists in Earth's interior, where its dielectric properties play a critical role in determining how it stores and transports materials. However, it is very challenging to obtain the static…
In this contribution, we compute the $^1$H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information from Coupled Cluster Molecular Dynamics (CCMD) trajectories…
An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity ({\eta}) in the range from 0 {\deg}C to 100 {\deg}C confirmed that the molecular…
We report relaxation dynamics of glycerol-water mixtures as probed by megahertz-to-terahertz dielectric spectroscopy in a frequency range from 50 MHz to 0.5 THz at room temperature. The dielectric relaxation spectra reveal several…
We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K).…