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Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
We study the spreading kinetics of a monolayer of hard-core particles on a semi-infinite, chemically heterogeneous solid substrate, one side of which is coupled to a particle reservoir. The substrate is modeled as a square lattice…
A kinetic theory is proposed to elucidate complex nature of adsorption and desorption on surface and to calculate the adsorption and desorption rates in a practically simple way. This theory provides decomposition of the energy barriers and…
Adsorption at a 1-dimensional planar substrate equipped with a localized chemical inhomogeneity is studied within the framework of a continuum interfacial model from the point of view of interfacial morphology and correlation function…
Surface lattice resonance supported on plasmonic nanoparticle arrays enhances light-matter interactions for applications such as photoluminescence enhancement. The photoluminescence process is enhanced through confining light beyond the…
We study surface diffusion in the framework of a generalized Frenkel-Kontorova model with a nonconvex transverse degree of freedom. The model describes a lattice of atoms with a given concentration interacting by Morse-type forces, the…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
Material science methods aim at developing efficient computational schemes for describing complex many-body effects and how they are revealed in experimentally measurable properties. Bethe-Salpeter equation in the self-consistent…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
We use a three-dimensional lattice Boltzmann model to investigate the spreading of mesoscale droplets on homogeneous and heterogeneous surfaces. On a homogeneous substrate the base radius of the droplet grows with time as $t^{0.28}$ for a…
In this paper a spectral-Lagrangian method for the Boltzmann equation for a multi-energy level gas is proposed. Internal energy levels are treated as separate species and inelastic collisions (leading to internal energy excitation and…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
For a gas-solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface coverage dynamics by coupling the Langmuir…
We investigate the cooperative effects of a single finite chain of monomers near an attractive substrate by first constructing a conformational pseudo-phase diagram based on the thermal fluctuations of energetic and structural quantities.…
We provide a thorough characterisation of the zero-temperature one-particle density matrix of trapped interacting anyonic gases in one dimension, exploiting recent advances in the field theory description of spatially inhomogeneous quantum…
We realized and experimentally tested a conceptually new kind of electrically thin absorbers of electromagnetic waves. The idea is to utilize a single layer of precisely designed meta-atoms. This allows one to design an absorber with…
The self- and mutual-avoiding walk used in conventional lattice models for polymeric systems requires that all lattice sites, polymer segments, and solvent molecules (unoccupied lattice sites) have the same volume. This incorrectly accounts…
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and…
The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…
The adsorption at the interface between an aqueous solution of several surface-active agents and another fluid (air or oil) phase is addressed theoretically. We derive the kinetic equations from a variation of the interfacial free energy,…