相关论文: Field Theoretical Approach to Electrochemical Depo…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
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…
Electrodeposition is a fundamental process in electrochemistry, and has applications in numerous industries, such as corrosion protection, decorative finishing, energy storage, catalysis, and electronics. While there is a long history of…
The eletromagnetic field in a linear absorptive dielectric medium, is quantized in the framework of the damped polarization model. A Hamiltonian containing a reservoir with continuous degrees of freedom, is proposed. The reservoir minimally…
We present a theoretical and numerical scheme that enables quantifying hydrogen ingress in metals for arbitrary environments and defect geometries. This is achieved by explicitly resolving the electrochemical behaviour of the electrolyte,…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and related with them physical aspects. Based on the vacuum field theory no-geometry approach, developed in \cite{BPT,BPT1},…
We evaluate the electric dipole absorption in small metal particles in a longitudinal electric field taking into account the Fermi-Thomas screening. When either the level broadening or the frequency of the field are larger than the mean…
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…
A microscopic model of the effect of unbinding in diffusion limited aggregation based on a cellular automata approach is presented. The geometry resembles electrochemical deposition - ``ions'' diffuse at random from the top of a container…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We use the complex $\phi^4$ field at finite density as a model system for developing further techniques based on worldline formulations of lattice field theories. More specifically we: 1) Discuss new variants of the worm algorithm for…
The thermodynamics of a scalar field with a quartic interaction is studied within the linear delta expansion (LDE) method. Using the imaginary-time formalism the free energy is evaluated up to second order in the LDE. The method generates…
A new method to compute observables at many values of the parameters \lambda for a model with lattice action {\cal{S}}(\phi, \lambda) is described. After fixing a reference set \lambda^r of parameters, a single simulation is carried out by…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
We describe a new method in lattice field theory to compute observables at various values of the parameters lambda_i in the action S[phi,lambda_i]. Firstly one performs a single simulation of a ``reference action'' S[phi^r, lambda_i^r] with…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We review the Extended Mean Field Theory (EMFT) approximation and apply it to complex, scalar $\phi^4$-theory on the lattice. We study the critical properties of the Bose condensation driven by a nonzero chemical potential $\mu$ at both…