Related papers: Quasi-chemical theory with a soft cutoff
We revisit the applications of quasi-linear theory as a paradigmatic model for weak plasma turbulence and the associated bump-on-tail problem. The work, presented here, is built around the idea that large-amplitude or strongly shaped beams…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
In this paper we develop a conservative sharp-interface method dedicated to simulating multiple compressible fluids. Numerical treatments for a cut cell shared by more than two materials are proposed. First, we simplify the interface…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
Classical nucleation theory (CNT), linking rare nucleation events to the free energy landscape of a growing nucleus, is central to understanding phase-change kinetics in passive fluids. Nucleation in non-equilibrium systems is much harder…
The concept of quasiparticles -- long-lived low-energy particle-like excitations -- has become a keystone of condensed quantum matter, where it explains a variety of emergent many-body phenomena, such as superfluidity and superconductivity.…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
Quasicrystals are characterized by quasi-periodic arrangements of atoms. The description of their mechanics involves deformation and a (so called phason) vector field accounting at macroscopic scale of local phase changes, due to atomic…
We describe a semiclassical treatment of nuclear fusion reactions involving weakly bound nuclei. In this treatment, the complete fusion probabilities are approximated by products of two factors: a tunneling probability and the probability…
We investigate the formation of cluster crystals with multiply occupied lattice sites on a spherical surface in systems of ultra-soft particles interacting via repulsive, bounded pair potentials. Not all interactions of this kind lead to…
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the…
When two solids are squeezed together they will in general not make atomic contact everywhere within the nominal (or apparent) contact area. This fact has huge practical implications and must be considered in many technological…
The properties of nuclear matter are studied in the cut-off field theory. It is found that, under the Hartree approximation, the small cut-off makes the equations of state hard, especially at higher densities. The theory is modified in the…
We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…