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The analysis method proposed in Ref. \cite{rotival07a} is applied to characterize halo properties in finite many-fermion systems. First, the versatility of the method is highlighted by applying it to light and medium-mass nuclei as well as…
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…
We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atomistic simulations show a negligible impact of salt on the OH…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
The characterisation of the dynamic properties of viscoelastic monolayers of surfactants at the gasliquid interface is very important in the analysis and prediction of foam stability. With most of the relevant dynamic processes being rapid…
We study the interaction of a fast moving particle in the Quark Gluon Plasma with linearized hydrodynamics. We derive the linearized hydrodynamic equations on top of an expanding fireball, and detail the solutions for a static medium. There…
Fe-gluconate, Fe(C_6H_11O_7_2xH_2O is a well-known material widely used for iron supplementation. On the other hand, it is used in food industry as a coloring agent, in cosmetic industry for skin and nail conditioning and metallurgy.…
Smoothed Particle Hydrodynamics (SPH) is a frequently applied tool in computational astrophysics to solve the fluid dynamics equations governing the systems under study. For some problems, for example when involving asteroids and asteroid…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
The kinetic energy of H and O nuclei has been studied by path integral molecular dynamics simulations of ice Ih and water at ambient pressure. The simulations were performed by using the q-TIP4P/F model, a point charge empirical potential…
We present chemical and radiative transfer models for the many far-IR ortho- and para-H2O lines that were observed from the Orion-KL region in high resolution Fabry-Perot (FP) mode by the Long Wavelength Spectrometer (LWS) on board the…
We perform a non-linear analysis of a fluid-fluid wavy-stratified flow using a simplified two-fluid model, i.e., the fixed-flux model (FFM) which is an adaptation of shallow water theory for the two-layer problem. Linear analysis using the…
We simulate the mesoscopic dynamics of droplets formed by phase separated fluids at nanometer scales where thermal fluctuations are significant. Both spherical droplets fully immersed in a second fluid and sessile droplets which are also in…
We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…
We used high-resolution quasielastic neutron scattering spectroscopy to study the single-particle dynamics of water molecules on the surface of hydrated DNA samples. Both H2O and D2O hydrated samples were measured. The contribution of…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Smoothed particle hydrodynamics (SPH) method has been increasingly used for simulating fluid flows, however its ability to simulate evaporating flow requires significant improvements. This paper proposes an SPH method for evaporating…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equilibration dynamics contributes to the observed signal.…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…