相关论文: High-precision molecular dynamics simulation of UO…
Simulation tools have become an integral tool in the analysis of neutronic parameters of reactor units. These simulation tools are built to solve the neutron transport equation. In this article, the MCU-PTR simulation tool is used in the…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Pt catalyst particles on reducible oxide supports often change their activity significantly at elevated temperatures due to the strong metal-support interaction (SMSI), which induces the formation of an encapsulation layer around the noble…
The ability to predict the nature and amounts of plutonium emissions in industrial accidents, such as in solvent fires at PUREX nuclear reprocessing facilities, is a key concern of nuclear safety agencies. In accident conditions and in the…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…
We have used the Herschel-HIFI instrument to observe both nuclear spin symmetries of amidogen (NH2) towards the high-mass star-forming regions W31C (G10.6-0.4), W49N (G43.2-0.1), W51 (G49.5-0.4) and G34.3+0.1. The aim is to investigate the…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have underscored the need to establish a dynamic structure-property…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…
A strongly coupled ultracold plasma can be used as an excellent test platform for studying many-body interactions associated with various plasma phenomena. In this paper we discuss an approach that makes possible creation of the…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
High-fidelity shock experiments were performed on copper powders with controlled porosity via improved target fabrication and assembly. Optical velocimetry and multi-channel pyrometry were used to obtain Hugoniot data, isentropic release…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…