Related papers: Two-Dimensional Lattice-Gas Model for Methane Clat…
Gas diffusion electrodes are commonly used in high energy density metal-air batteries for the supply of oxygen. Hydrophobic binder materials ensure the coexistence of gas and liquid phase in the pore network. The phase distribution has a…
Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…
We study superconductivity in the superionic phase of the clathrate hydride Li$_2$MgH$_{16}$, where hydrogen ions diffuse among the lattice formed by lithium and magnesium ions. By employing the stochastic path-integral approach, we…
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…
We study a model of a lattice gas with orientational degrees of freedom which resemble the formation of hydrogen bonds between the molecules. In this model, which is the simplified version of the Henriques-Barbosa model, no distinction is…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
Scattering phase shifts of a meson-meson system in staggered 3-dimensional lattice QED are computed. The main task of the simulation is to obtain a discrete set of two-body energy levels. These are extracted from a 4-point time correlation…
We conducted density functional theory (DFT) and molecular dynamics simulations to explore the mechanical/failure, thermal conductivity and stability, electronic and optical properties of three N-graphdiyne nanomembranes. Our DFT results of…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
The object of the present article is a 1d lattice-gas system comprised of soft-particles, wherein particles interact only if they occupy the same or a neighboring site, as a simple representation of penetrable particles of soft condensed…
The approach of global isomorphism between the fluid and the Ising model is applied to obtain an expression for the surface tension of the Lennard-Jones fluid on the basis of the information about the Ising model. This is done in a broad…
Two-dimensional gallium nitride (2D-GaN) has great potential in power electronics and optoelectronics. Heat dissipation is a critical issue for these applications of 2D-GaN. Previous studies showed that higher-order phonon-phonon scattering…
I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour,…
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MM$^\prime$B$_6$C$_6$ clathrates. First-principles calculations reveal that hydrogen passivation and surface…
The reported research work presents numerical studies validated by experimental results of a flat micro heat pipe with sintered copper wick structure. The objectives of this project are to produce and demonstrate the efficiency of the…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
Our previous molecular dynamic simulation studies of simple two-dimensional (2D) systems \cite{matt_big} suggested that both geometrical defects (localized, large-amplitude deviations from hexagonal ordering) and topological defects…
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids…