Related papers: Analytical and numerical study of particles with b…
The COMOFLO dynamic Monte Carlo algorithm is extended to enable the simulation of steady-state extensional rheology of dense melts for the first time ever. This significant advancement provides the ability to accurately capture the…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
The properties of non-product states, both (anti)symmetrized and entangled, have been extensively studied in the literature. In this paper, by extending previous partial results, we introduce a general framework to describe atomic…
Proposed here is a dynamic Monte-Carlo algorithm that is efficient in simulating dense systems of long flexible chain molecules. It expands on the configurational-bias Monte-Carlo method through the simultaneous generation of a large set of…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
We obtain long series (28 terms or more) for the coverage (occupation fraction) $\theta$, in powers of time $t$ for two models of random sequential adsorption with diffusional relaxation using an efficient algorithm developed by the…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
We present results of a Monte Carlo study of temperature-programmed desorption in a model system with attractive lateral interactions. It is shown that even for weak interactions there are large shifts of the peak maximum temperatures with…
In recent years, research and development in nanoscale science and technology have grown significantly, with electrical transport playing a key role. A natural challenge for its description is to shed light on anomalous behaviours observed…
A new method, based on the simulated annealing algorithm and aimed at the inverse problem in the analysis of intergalactic (interstellar) complex spectra of hydrogen and metal lines, is presented. We consider the process of line formation…
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semi-volatile carbonyl compounds that contribute largely to indoor air pollution in crowded environments. Kinetic models have been developed…
Diagrammatic Monte Carlo -- the technique for numerically exact summation of all Feynman diagrams to high orders -- offers a unique unbiased probe of continuous phase transitions. Being formulated directly in the thermodynamic limit, the…
We introduce a sequential model for the deposition and aggregation of particles in the submonolayer regime. Once a particle has been randomly deposited on the substrate, it sticks to the closest atom or island within a distance \ell,…
Electrostatic hexapoles are revealed as a powerful tool in the rotational state-selection and alignment of molecules to be utilized in beam experiments on collisional and photoinitiated processes. In the paper, we report results on the…
Large-scale Monte Carlo simulations of the bond-diluted three-dimensional 4-state Potts model are performed. The phase diagram and the physical properties at the phase transitions are studied using finite-size scaling techniques. Evidences…
Conventional gas-liquid phase transitions feature a coexistence line that has a monotonic and positive slope in line with our intuition that cooling always leads to condensation. Here we study the inverse phenomenon, condensation of…
In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…
We study the ballistic adsorption of a polydisperse mixture of spheres onto a line. Within a mean-field approximation, the problem can be analytically solved by means of a kinetic equation for the gap distribution. In the mean-field…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole…