Related papers: Crystal lattice properties fully determine short-r…
Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly…
A lattice model for the study of mixtures of associating liquids is proposed. Solvent and solute are modeled by adapting the associating lattice gas (ALG) model. The nature of interaction solute/solvent is controlled by tuning the energy…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
A fast, parallel algorithm for distant-dependent calculation and simulation of crystal properties is presented along with speedup results and methods of application. An illustrative example is used to compute the Lennard-Jones lattice…
We calculate the parameters of the recently-derived many-channel Hubbard model that is predicted to describe ultracold nonreactive molecules in an optical lattice, going beyond the approximations used in Do\c{c}aj \textit{et al.}~[Phys.…
We present a new polarizable force field for aqueous ions (Li+, Na+, K+, Rb+, Cs+, Mg2+, Ca2+, Sr2+ and Cl-) derived from condensed phase ab-initio calculations. We use Maximally Localized Wannier Functions together with a generalized force…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
In this work, the Quasi-Random Lattice (QRL) model is summarized and critically discussed, in order to outline its potentialities and limitations, in perspective of future developments. QRL primarily focuses on the mean activity coefficient…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Fluid-structure interaction models are used to study how a material interacts with different fluids at different Reynolds numbers. Examining the same model not only for different fluids but also for different solids allows to optimize the…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
A lattice Boltzmann scheme is presented which recovers the dynamics of nematic and chiral liquid crystals; the method essentially gives solutions to the Qian-Sheng equations for the evolution of the velocity and tensor order-parameter…
We investigate the connections between some simple Maier-Saupe lattice models, with a discrete choice of orientations of the microscopic directors, and a recent proposal of a two-tensor formalism to describe the phase diagrams of nematic…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
We propose a method to model metallic surfaces in Lattice Boltzmann Electrokinetics simulations (LBE), a lattice-based algorithm rooted in kinetic theory which captures the coupled solvent and ion dynamics in electrolyte solutions. This is…
A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and…