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We present molecular dynamics (MD) simulations of radiation damage in pure Fe nanoparticles (NP) and bimetallic FeCu core-shell nanoparticles (CSNP). The CSNP includes a perfect body centered cubic (bcc) Fe core coated with a face-centered…
The development of a consistent framework for Calphad model sensitivity is necessary for the rational reduction of uncertainty via new models and experiments. In the present work, a sensitivity theory for Calphad was developed, and a…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
We have included opacity tables in our stellar evolution code that enable us to accurately model the structure of stars composed of mixtures with carbon and oxygen independently enhanced relative to solar. We present tests to demonstrate…
An empirical numerical model that includes nuclear absorption, multiple Coulomb scattering, and energy loss is presented in this work to calculate the transmission of the thick objects in high energy proton radiography, and in this…
We report the development of a pattern-recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
The spin-boson model is a prototypical model for open quantum dynamics. Here we simulate the spin-boson model using a chain of trapped ions where a spin is coupled to a structured reservoir of bosonic modes. We engineer the spectral density…
The carbon rich phase diagrams of nickel-carbon nanoparticles, relevant to catalysis and catalytic chemical vapor deposition synthesis of carbon nanotubes, are calculated for system sizes up to about 3 nanometers (807 Ni atoms). A tight…
Effect of He ion irradiation on three model Fe(100-x)Cr(x) alloys (x =5.8, 10.75 and 15.15) was investigated with the conversion electron M\"ossbauer spectroscopy. The study of the alloys irradiated with 25 keV ions revealed that the…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and principal thermodynamic properties of a model solution consisting of NaCl salt dissolved in methanol solvent. Four united atom force fields…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…
The characterization of nanostructured surfaces with sensitivity in the sub-nm range is of high importance for the development of current and next generation integrated electronic circuits. Modern transistor architectures for e.g. FinFETs…
A mathematical model of plastic deformation in face-centered cubic (FCC) materials based on a balance model taking into account fundamental properties of deformation defects of a crystal lattice was developed. This model is based on a…
Macroscopic arrays of highly crystalline nanocarbons offer the possibility of modifying the electronic structure of their low dimensional constituents, for example through doping, and studying the resulting collective bulk behaviour.…
Simulation-guided design represents a fundamental contribution towards the development of modern semiconductor devices aiming to reach high-performance particle detection, identification and tracking, and constitutes a strategic element of…
A kinetic Monte Carlo approach is developed for studying growth and evaporation of nanoparticles on/off nanotubes. This study has been motivated by recent experimental advances in using nanoparticle evaporation (sublimation) off…
Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…