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Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with a ...
The need to perform large-scale molecular dynamics simulations of radiation defects in ferritic steels has stimulated the recent development of a 'magnetic' interatomic potential for body-centred cubic alpha-iron [1,2]. Here we describe the first applicati ...
We present a method to measure effective diffusion coefficients of fluorescently labeled molecules inside a nanofluidic system. Molecules with small diffusion coefficients show a larger lateral dispersion than highly diffusive species, which is counterintu ...
We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. D ...
The effect of drainage front morphology on gaseous diffusion through partially saturated porous media is analyzed using the lattice Boltzmann method (LBM). Flow regimes for immiscible displacement in porous media have been characterized as stable displacem ...
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vaca ...
The effect of flow regime and fluid morphology (distribution and spatial arrangement) on macroscopic transport properties (effective diffusion coefficient, hydraulic conductivity) was analyzed using a multi-component lattice Boltzmann model. Various flow r ...
Hafnium tetrachloride is one of the most commonly used precursors for atomic layer deposition of HfO2. According to the experimental result, chlorine residue is almost unavoidably incorporated during the deposition process. We performed first-principles ca ...
New experiments are described for the determination of very slow diffusion constants by nuclear magnetic resonance (NMR) using long-lived (singlet) states. These experiments are suitable for molecules or conformations featuring a wide range of J-couplings. ...
Effective interstitial transport of particles is necessary for injected drug/diagnostic agents to reach the intended target; however, quantitative methods to estimate such transport parameters are lacking. In this study we develop an in vivo model for eval ...