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The present study applies the power spectral analysis technique to understand the diffusional anomaly in liquid silica, modeled using the BKS potential. Molecular dynamics simulations have been carried out to show that power spectrum of…
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…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calculated radial distribution functions involving the oxygen and…
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…
Understanding heat transfer across solid-liquid interfaces is central to thermal management and energy technologies, yet whether the interfacial thermal conductance (ITC) depends on the timescale of heating remains unclear. Here we use…
Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
Magnetized turbulence is ubiquitous in many astrophysical and terrestrial plasmas but no universal theory exists. Even the detailed energy dynamics in magnetohydrodynamic (MHD) turbulence are still not well understood. We present a suite of…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
We report an extensive and systematic investigation of the multi-point and multi-time correlation functions to reveal the spatio-temporal structures of dynamic heterogeneities in glass-forming liquids. Molecular dynamics simulations are…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
We describe experimentally observed collective dynamics in colloidal suspensions of model hard-sphere particles using a modified mode coupling theory (MCT). This rescaled MCT is capable to describe quantitatively the wave-vector and…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
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…
Periodic flares of maser emission are thought to be induced either by variations of the seed photon flux in young binary systems or the pump rate regulated by stellar and accretion luminosities. We seek to study the variability of four…