Related papers: High-dose long-time defect evolution in tungsten s…
The Monte Carlo simulation of the dynamics of complex molecules produces trajectories with a large number of different configurations to sample configuration space. It is expected that these configurations can be classified into a small…
The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
The propagation of uncertainties in reaction cross sections and rates of neutron-, proton-, and alpha-induced reactions into the final isotopic abundances obtained in nucleosynthesis models is an important issue in studies of…
This study explores the impact of temperature on defect dynamics in tungsten, emphasizing its application in nuclear fusion reactors as Plasma Facing Components (PFCs). Through atomistic simulations, the research elucidates the intricate…
We study the dynamical behavior of disordered many-particle systems with long-range Coulomb interactions by means of damage-spreading simulations. In this type of Monte-Carlo simulations one investigates the time evolution of the damage,…
We use single-cluster Monte Carlo simulations to study the role of topological defects in the three-dimensional classical Heisenberg model on simple cubic lattices of size up to $80^3$. By applying reweighting techniques to time series…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
We discuss the efficiency of Monte Carlo methods in solving continuum radiative transfer problems. The sampling of the radiation field and convergence of dust temperature calculations in the case of optically thick clouds are both studied.…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
Studies of nucleation generally focus on the properties of the critical cluster, but the presence of defects within the crystal lattice means that the population of nuclei necessarily evolve through a distribution of pre-critical clusters…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
We present simulations of the superradiant dynamics of ensembles of atoms in the presence of collective and individual atomic decay processes. We unravel the density matrix with Monte-Carlo wave-functions and identify the quantum jumps in a…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
We investigated the effect of time-dependent ice growth on dust grains on the opacity and hence on the dust temperature in a collapsing molecular cloud core, with the aim of quantifying the effect of the dust temperature variations on ice…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
In nuclear fusion reactors, tungsten will be exposed to high neutron loads at high temper atures (>900 C). The evolution and degradation of the mechanical properties under these conditions is uncertain and therefore constitutes a major…