Related papers: Quasi-Chemical Theory and Implicit Solvent Models …
A method is developed within an adaptive framework to solve quasilinear diffusion problems with internal and possibly boundary layers starting from a coarse mesh. The solution process is assumed to start on a mesh where the problem is badly…
Some nonequilibrium systems exhibit anomalous suppression of the large-scale density fluctuations, so-called hyperuniformity. Recently, hyperuniformity was found numerically in a simple model of chiral active fluids [Q.-L. Lei et al., Sci.…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
Using quasiparticle models and imposing thermodynamic consistency, lattice data for the equation of state of deconfined QCD can be mapped to finite chemical potential. We consider a refinement of existing simple massive quasiparticle models…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
A systematic model development for oil flow in quasi-3D (1D + 2D) is presented. Our approach provides a unified modeling scheme. Besides, additional terms are obtained, which allows for tubing area variation along the flow direction. The…
The emergence of a special type of fluid-like behavior at large scales in one-dimensional (1d) quantum integrable systems, theoretically predicted in 2016, is established experimentally, by monitoring the time evolution of the in situ…
Understanding the behavior of molecules interacting with superfluid helium represents a formidable challenge and, in general, requires approaches relying on large-scale numerical simulations. Here we demonstrate that experimental data…
This paper describes the first steps of development of a new multidimensional time implicit code devoted to the study of hydrodynamical processes in stellar interiors. The code solves the hydrodynamical equations in spherical geometry and…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
An isospin and spin dependent form of the equation of state for nuclear matter is presented. This form is used for the description of nucleon interaction in a new dynamic model. Preliminary calculations show that the new approach makes…
The vapor-liquid critical behavior of intrinsically asymmetric fluids is studied in finite systems of linear dimensions, $L$, focusing on periodic boundary conditions, as appropriate for simulations. The recently propounded ``complete''…
We develop a statistical framework for the dynamical closure of spatiotemporal dynamics governed by partial differential equations. Employing the mathematical framework of quantum mechanics to embed the original classical dynamics into a…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
A striking feature of standard quantum mechanics is its analogy with classical fluid dynamics. In particular it is well known the Schr\"{o}dinger equation can be viewed as describing a classical compressible and non-viscous fluid, described…
Correlations between different regions of a quantum many-body system can be quantified through measures based on entropies of (reduced) subsystem states. For closed systems, several analytical and numerical tools, e.g., hydrodynamic…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
The article presents new model of equilibrium in open chemical systems suggesting a linear dependence of the reaction shift from equilibrium in presence of the external thermodynamic force. Basic equation of this model contains traditional…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…