Related papers: Two-bath model for activated surface diffusion of …
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
A vibrational model of heat transfer in simple liquids with soft pairwise interatomic interactions is discussed. A general expression is derived, which involves an averaging over the liquid collective mode excitation spectrum. The model is…
A simple statistical mechanical approach for studying multilayer adsorption of interacting polyatomic adsorbates (k-mers) has been presented. The new theoretical framework has been developed on a generalization in the spirit of the…
Within nonlocal elastic interaction between an adsorbed atom and matrix atoms and in consideration of the mirror image forces, a dispersion law of elastic surface acoustic waves is found to the long-wavelength approximation depending on the…
In the present paper, the connection between surface order-disorder phase transitions and the percolating properties of the adsorbed phase has been studied. For this purpose, four lattice-gas models in presence of repulsive interactions…
We study the effect of confinement on diffusion limited bimolecular reactions within a lattice model where a small number of reactants diffuse amongst a much larger number of inert particles. When the number of inert particles is held…
We present a theory for the kinetics of surfactant adsorption at the interface between an aqueous solution and another fluid (air, oil) phase. The model relies on a free-energy formulation. It describes both the diffusive transport of…
The theory of statistical-mechanical lattice-gas modeling of adsorption is reviewed and shown to be applicable to a range of electrochemical problems dominated by effective, lateral adsorbate--adsorbate interactions. A general strategy for…
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,…
We explore the thermodynamic behavior of gases adsorbed within a nanopore. The theoretical description employs a simple lattice gas model, with two species of site, expected to describe various regimes of adsorption and condensation…
The theory of purified pseudomodes [arXiv:2412.04264 (2024)] was recently developed to provide a numerical tool for the analysis of the properties of a quantum system and the environment it couples to via linear system-bath interactions.…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
A new approach to Brownian motion of atomic clusters on solid surfaces is developed. The main topic discussed is the dependence of the diffusion coefficient on the fit between the surface static potential and the internal cluster…
Mean field approximation treats only coherent aspects of the evolution of a Bose Einstein condensate. However, in many experiments some atoms scatter out of the condensate. We study an analytic model of two counter-propagating atomic…
The adsorbate dynamics during simultaneous action of desorption and lateral adsorbate diffusion is studied in a simple lattice-gas model by kinetic Monte Carlo simulations. It is found that the action of the coverage-conserving diffusion…
We present a recently developed one-dimensional dipole lattice model that accurately captures the key properties of water in narrow nanopores. For this model, we derive three equivalent representations of the Hamiltonian that together yield…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…
Demixing of binary fluids subjected to slow temperature ramps shows repeated waves of nucleation which arise as a consequence of the competition between generation of supersaturation by the temperature ramp and relaxation of supersaturation…
We develop a weakly nonlinear model to study the spatiotemporal manifestation and the dynamical behavior of surface waves in the presence of an underlying interfacial solitary wave in a two-layer fluid system. We show that interfacial…
Colloids coupled to a bath of swimming cells generically display enhanced diffusion. This transport dynamics stems from a subtle interplay between the active and passive particles that still resists our understanding despite decades of…