Related papers: Crystal lattice properties fully determine short-r…
We consider both equilibrium and kinetic aspects of the phase separation (``thermal faceting") of thermodynamically unstable crystal surfaces into a hill--valley structure. The model we study is an Ising lattice gas for a simple cubic…
We study ion pair dissociation in water at ambient conditions using a combination of classical and ab initio approaches. The goal of this study is to disentangle the sources of discrepancy observed in computed potentials of mean force. In…
We present nonlinear dynamic equations for nematic and smectic $A$ liquid crystals in the presence of an alternating electric field and explain their derivation in detail. The local electric field acting in any liquid-crystalline system is…
Lattice kinetic equations incorporating the effects of external/internal force fields via a shift of the local fields in the local equilibria, are placed within the framework of continuum kinetic theory. The mathematical treatment reveals…
We study a lattice model of attractive colloids. It is exactly solvable on sparse random graphs. As the pressure and temperature are varied it reproduces many characteristic phenomena of liquids, glasses and colloidal systems such as ideal…
Anisotropic fluids, such as nematic liquid crystals, can form non-spherical equilibrium shapes known as tactoids. Predicting the shape of these structures as a function of material parameters is challenging and paradigmatic of a broader…
The extraction of hadron-hadron scattering parameters from lattice data by using the L\"uscher approach becomes increasingly complicated in the presence of inelastic channels. We propose a method for the direct extraction of the complex…
We develop a lattice-based Monte Carlo simulation method for charged mixtures capable of treating dielectric heterogeneities. Using this method, we study oil-water mixtures containing an antagonistic salt, with hydrophilic cations and…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a…
In the context of relativistic heavy-ion collisions, we explore the stochastic and dissipative relaxational dynamics of a non-conserved order parameter in a $\lambda\varphi^4$ interaction. The cutoff of the theory is provided by the lattice…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
We investigate the physics of a Tomonaga-Luttinger liquid of spin-polarized fermions superimposed on an ion chain. This compound system features (attractive) long-range interspecies interactions. By means of density matrix renormalization…
This paper investigates energy-minimization finite-element approaches for the computation of nematic liquid crystal equilibrium configurations. We compare the performance of these methods when the necessary unit-length constraint is…
Previous experimental reports of long-range interactions in ionic liquids (ILs) stand in contradiction with theoretical predictions and numerical simulations. To provide insights into the literature discrepancies regarding the experimental…
We study the hydrodynamic limits of the simple exclusion processes and the zero range processes on crystal lattices. For a periodic realization of crystal lattice, we derive the hydrodynamic limit for the exclusion processes and the zero…
We present a progress report on our work on lattice Boltzmann methods for colloidal suspensions. We focus on the treatment of colloidal particles in binary solvents and on the inclusion of thermal noise. For a benchmark problem of colloids…
Multiphase flows with high density ratios, such as water and air flows, have recently been simulated using the lattice Boltzmann (LB) method. This approach corresponds to solving the phase field equations, such as the Cahn-Hilliard and…