Related papers: An estimate for thermal diffusivity in highly irra…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
We present a method for modelling star-forming clouds that combines two different models of the thermal evolution of the interstellar medium (ISM). In the combined model, where the densities are low enough that at least some part of the…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science and technology is severely restricted by low-temperature…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
We perform non-equilibrium simulations to study heat conduction in two-dimensional strongly coupled dusty plasmas. Temperature gradients are established by heating one part of the otherwise equilibrium system to a higher temperature. Heat…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
We present a numerical and analytical study of the thermal fragmentation of a turbulent flow of interstellar hydrogen. We first present the different dynamical processes and the large range of spatial (and temporal) scales that need to be…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…
Using numerical methods, we systematically study in the framework of ideal MHD the effect of magnetic fields on heat transfer within a turbulent gas. We measure the rates of passive scalar diffusion within magnetized fluids and make the…
Irradiation of materials in nuclear test reactors and power plants is known to alter the properties of the material. The irradiation event happening at pico- or nanosecond time scales are affecting the evolution and properties of the…
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is…
We describe a phenomenological model for molecular hydrogen formation suited for applications in galaxy formation simulations, which includes on-equilibrium formation of molecular hydrogen on dust and approximate treatment of both its…
We study the thermal conductivity of the one-dimensional Fermi-Hubbard model at finite temperature using a density matrix renormalization group approach. The integrability of this model gives rise to ballistic thermal transport. We…
The thermal degradation of a graphene-like two-dimensional triangular membrane with bonds undergoing temperature-induced scission is studied by means of Molecular Dynamics simulation using Langevin thermostat. We demonstrate that the…
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules.…