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We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The energy spectra of unscattered neutrons produced by deuterium-deuterium and deuterium-tritium fusion reactions are an important diagnostic in High Energy Density Physics experiments as the spectra are sensitive to the velocities of…
Fluctuating hydrodynamics (FHD) provides a framework for modeling microscopic fluctuations in a manner consistent with statistical mechanics and nonequilibrium thermodynamics. This paper presents an FHD formulation for isothermal reactive…
A set of interpolating functions of the type f(v)={(sin[v pi/2])/(v pi/2)}^n is analyzed in the context of the smoothed-particle hydrodynamics (SPH) technique. The behaviour of these kernels for several values of the parameter n has been…
Here we report a detailed study on spectroscopy, structure and dynamics of water molecules at air/water interface, investigated with Sum Frequency Generation Vibrational Spectroscopy (SFG-VS). Quantitative polarization and experimental…
In this paper we discuss recent applications of the Smoothed Particle Hydrodynamics (SPH) method to the simulation of supersonic turbulence in the interstellar medium, as well as giving an update on recent algorithmic developments in…
We report results from a FUSE survey of interstellar molecular hydrogen (H2) in the Galactic disk toward 139 O-type and early B-type stars at Galactic latitudes $|b| < 10^{\circ}$, with updated photometric and parallax distances. The H2…
Understanding crack propagation in structures subjected to fluid loads is crucial in various engineering applications, ranging from underwater pipelines to aircraft components. This study investigates the dynamic response of structures,…
The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arrangements, including both contact pairs and water separated…
A new analysis method to investigate halos in finite many-fermion systems is designed, as existing characterization methods are proven to be incomplete/inaccurate. A decomposition of the internal wave-function of the {$N$-body} system in…
The Smoothed Particle Hydrodynamics (SPH) is a particle-based, Lagrangian method for fluid-flow simulations. In this work, fundamental concepts of this method are first briefly recalled. Then, the ability to accurately model granular…
Studies of liquid water in its supercooled region have led to many insights into the structure and behavior of water. While bulk water freezes at its homogeneous nucleation temperature of approximately 235 K, for protein hydration water,…
Two-way coupled DNS simulation of particle-laden turbulent Couette-flow [1], in the volume fraction regime $\phi>10^{-4}$, showed a discontinuous decrease of turbulence intensity beyond a critical volume fraction…
We study the exact fluctuating hydrodynamics of the scaled Light-Heavy model (sLH), in which two species of particles (light and heavy) interact with a fluctuating surface. This model is similar in definition to the unscaled Light-Heavy…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
In this work we investigate the Fe$_3$O$_4$(001) surface/water interface by combining several theoretical approaches, ranging from a hybrid functional method (HSE06) to density-functional tight-binding (DFTB) to molecular mechanics (MM).…
We present gas-phase InfraRed Multiple Photon Dissociation (IRMPD) spectroscopy of cationic phenanthrene, pyrene, and perylene over the 100$-$1700 cm$^{-1}$ (6-95 $\mu$m) spectral range. This range covers both local vibrational modes…
We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of…