Related papers: The quest for self-consistency in hydrogen-bond de…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
Dynamical equations in generalized hydrodynamics (GHD), a hydrodynamic theory for integrable quantum systems at the Euler scale, take a rather simple form, even though an infinite number of conserved charges are taken into account. We show…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
We use the multidimensional heat conduction and heat transfer equations to model the temperature distribution of water in a bathtub by solving partial differential equations. We address optimal water addition and bathtub design. First, we…
The mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
Classical fields approximation to cold weakly interacting bosons allows for a unified treatment of condensed and uncondensed parts of the system. Until now, however, the quantitative predictions were limited by a dependence of the results…
The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
We present an X-ray Compton scattering study on aqueous Trimethylamine N-oxide (TMAO) and guanidine hydrochloride solutions (GdnHCl) as a function of temperature. Independent from the concentration of the solvent, Compton profiles almost…
It has recently been shown that the TIP4P/Ice model of water can be studied numerically in metastable equilibrium at and below its liquid-liquid critical temperature. We report here simulations along a subcritical isotherm, for which two…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Grad's method of moments is employed to develop higher-order Grad's moment equations---up to first 26-moments---for granular gases within the framework of the (inelastic) Boltzmann equation. The homogeneous cooling state of a freely cooling…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
This thesis is devoted to studying two tasks: refrigeration and the creation of correlations. In the refrigeration part, two different paradigms of cooling, namely coherent and incoherent, are defined. The connection that these paradigms…
The phase transitions at finite temperatures in the systems described by the Bose-Fermi-Hubbard model are investigated in this work in the framework of the selfconsistent random phase approximation. The case of the hard-core bosons is…
The present manuscript revisits one of the earliest approaches to treating molecular systems within the Schr\"odinger formalism of quantum mechanics: the Heitler-London (HL) model. Originally proposed in 1927 and based on a linear…
Water freezing is ubiquitous on Earth, affecting many areas from biology to climate science and aviation technology. Probing the atomic structure in the homogeneous ice nucleation process from scratch is of great value but still…
Conventional hydrodynamics describes systems with few long-lived excitations. In one dimension, however, many experimentally relevant systems feature a large number of long-lived excitations even at high temperature, because they are…