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Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…
We study lattice gas models with the imposition of a constraint on the maximum number of bonds (nearest neighbor interactions) that particles can participate in. The critical parameters, as well as the coexistence region are studied using…
Monte Carlo simulations have been used to study the phase diagrams for square Ising-lattice gas models with two-body and three-body interactions for values of interaction parameters in a range that has not been previously considered. We…
Measuring the full distribution of individual particles is of fundamental importance to characterize many-body quantum systems through correlation functions at any order. Here we demonstrate the possibility to reconstruct the momentum-space…
We present a new approximation to ionic conductivity well suited to dynamical atomic-scale simulations, based on the Nernst-Einstein equation. In our approximation, ionic aggregates constitute the elementary charge carriers, and are…
The many-body Monte Carlo method is used to evaluate the frequency dependent conductivity and the average mobility of a system of hopping charges, electronic or ionic on a one-dimensional chain or channel of finite length. Two cases are…
The effect of different Monte Carlo move sets on the the folding kinetics of lattice polymer chains is studied from the geometry of the conformation-network. The networks have the characteristics of small- world. The Monte Carlo move, rigid…
We investigate the formation and transport of gas bubbles across a model porous catalyst/electrode using lattice Boltzmann simulations. This approach enables us to systematically examine the influence of a wide range of morphologies, flow…
We present and study lattice and off-lattice microscopic models in which particles interact via a local anisotropic rule. The rule induces preferential hopping along one direction, so that a net current sets in if allowed by boundary…
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 gating effect achieved by an ionic liquid and its electric double layer allows for charge transfer which can be an order of magnitude larger than with conventional dielectrics. However, the large charged ions also causes inevitable…
We study correlated electron states in frustrated geometry of a triangular lattice. The interplay of long range interactions and finite residual entropy of a classical system gives rise to unusual effects in equilibrium ordering as well as…
An interesting application of the gauge/gravity duality to condensed matter physics is the description of a lattice via breaking translational invariance on the gravity side. By making use of global symmetries, it is possible to do so…
In the first part of the thesis we consider the constraints of causality and unitarity for particles interacting via strictly finite-range interactions. We generalize Wigner's causality bound to the case of non-vanishing partial-wave…
We present two recent applications of lattice-gas modeling techniques to electrochemical adsorption on catalytically active metal substrates: urea on Pt(100) and (bi)sulfate on Rh(111). Both involve the specific adsorption of small…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
Both mixtures of atomic Bose-Einstein condensates and systems with atoms trapped in optical lattices have been intensely explored theoretically, mainly due to the exceptional developments on the experimental side. We investigate the…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…