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Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from $6.02\times10^{29}\sim2.41\times10^{30}$/m$^{3}$ and temperatures…
The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
A major challenge for molecular modeling consists in optimizing the unlike interaction potentials. In many cases, combination rules are generally suboptimal when accurate predictions of properties like the mixture vapor pressure are needed.…
Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…
The hydrodynamics of granular gases of viscoelastic particles, whose collision is described by an impact-velocity dependent coefficient of restitution, is developed using a modified Chapman-Enskog approach. We derive the hydrodynamic…
Energy redistribution after a chemical reaction is one of the few mechanisms to explain the diffusion and desorption of molecules which require more energy than the thermal energy available in quiescent molecular clouds (10 K). This energy…
In the Large helical device, a change of energetic particle mode is observed as He concentration is varied in ion-ITB type experiments, having constant electron density and input heating power but with a clear increase of central ion…
The properties of the hydrogen bonds in ethylammonium nitrate are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. Ethylammonium nitrate features a flexible three-dimensional…
We performed rheological measurements of the typical deep eutectic solvents (DESs) glyceline, ethaline, and reline in a very broad temperature and dynamic range, extending from the low-viscosity to the high-viscosity supercooled-liquid…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
Liquid water is one of the most studied substances, yet many of its properties are difficult to rationalize. The uniqueness of water is rooted in the dynamic network of hydrogen-bonded molecules with relaxation time constants of about one…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
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…
In this work, we have carried out molecular dynamics (MD) simulation techniques to study the diffusion coefficient of interlayer molecules at different temperature. Within the wider context of water dynamics in soils, and with a particular…