Related papers: Molecular Dynamics Study of Orientational Cooperat…
Electric dipoles of water molecules, enclosed singly in regularly spaced nanopores of a cordierite crystal, become ordered at low temperature due to their mutual interaction and show the frequency dependence of their dielectric…
The molasses tail in dense hard core fluids is investigated by extensive event-driven molecular dynamics simulation through the orientational autocorrelation functions. Near the fluid-solid phase transition, there exist three regimes in the…
The Debye-Stokes-Einstein (DSE) model of rotational diffusion predicts that the rotational correlation times $\tau_{l}$ vary as $[l(l+1)]^{-1}$, where $l$ is the rank of the orientational correlation function (given in terms of the Legendre…
We introduce the spatial correlation function $C_Q(r)$ and temporal autocorrelation function $C_Q(t)$ of the local tetrahedral order parameter $Q\equiv Q(r,t)$. Using computer simulations of the TIP5P model of water, we investigate $C_Q(r)$…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
We examine the thermal fluctuations of the local electric field $E_k^{\rm loc}$ and the dipole moment $\mu_k$ in liquid water at $T=298$ K between metal walls in electric field applied in the perpendicular direction. We use analytic theory…
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
In order to understand the nature and dynamics of interfacial water molecules on the surface of complex systems, large scale molecular dynamics simulations of an aqueous micelle of cesium perfluorooctanoate surfactant molecules have been…
The Van Hove self correlation function of water confined in a silica pore is calculated from Molecular Dynamics trajectories upon supercooling. At long time in the $\alpha$ relaxation region we found that the behaviour of the real space…
Molecular dynamics simulations have been performed on TIP4P/2005 supercooled water to investigate the molecular diffusion and shear viscosity at various timescales and assess the Stokes-Einstein (SE) and Stokes-Einstein-Debye (SED)…
Traditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems display a rich, multi-exponential behavior resulting in…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…