Related papers: Crystal lattice properties fully determine short-r…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
Magnetic fluids are colloidal suspensions of ferromagnetic particles covered with a surfactant layer, dispersed in a host liquid. The existence of cooperative phenomena in such magnetic colloidal systems, makes the determining of their…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
Lattice quantum chromodynamics (QCD) will soon become the primary theoretical tool in rigorous studies of single- and multi-hadron sectors of QCD. It is truly ab initio meaning that its only parameters are those of standard model. The…
Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing in particular the importance of interfaces that emerge in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of…
Lattice structures have great potential for several application fields ranging from medical and tissue engineering to aeronautical one. Their development is further speeded up by the continuing advances in additive manufacturing…
Thorium ions and molecules, recognized for their distinctive nuclear and atomic attributes, are central to numerous trapped-ion experiments globally. Our study introduces an effective, compact source of thorium ions produced via laser…
Recently an improved long-range model for electrolyte solutions was developed that is applicable from infinite dilution to pure salt. This paper tests this claim for the first time applying it to the calculation of liquid-liquid equilibria…
We derive the partial differential equation (PDE) to which the pseudo-potential lattice Boltzmann method (P-LBM) converges under diffusive scaling, providing a rigorous basis for its consistency analysis. By establishing a direct link…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Based on the quasi-particle description of the QCD medium at finite temperature and density we formulate the phenomenological model for the equation of state that exhibits crossover or the first order deconfinement phase transition. The…
This paper reviews the linearized path integral approach for computing time dependent properties of systems that can be approximated using a mixed quantum-classical description. This approach is applied to studying vibrational pure…
The lattice Boltzmann method (LBM) has gained increasing popularity in incompressible viscous flow simulations, but it uses many more variables than necessary. This defect was overcome by a recent approach that solves the more actual…
We present a method to achieve reaction-limited evaporation for the color-gradient lattice Boltzmann multicomponent model. Our approach involves a systematic way to remove fluid mass from the interface region in order to achieve evaporation…
In this article we address the three-dimensional modeling and simulation of biological ion channels using a continuum-based approach. Our multi-physics formulation self-consistently combines, to the best of our knowledge for the first time,…
In the growing field of capacitive deionization (CDI), a number of performance metrics have emerged to describe the desalination process. Unfortunately, the separation conditions under which these metrics are measured are often not…
In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…
We report on a lattice based algorithm, completely vectorized for molecular dynamics simulations. Its algorithmic complexity is of the order $O(N)$, where $N$ is the number of particles. The algorithm works very effectively when the…