Related papers: High-precision molecular dynamics simulation of UO…

Uranium dioxide (UO$_2$), one of the most important nuclear fuels, can accumulate excess oxygen atoms as interstitial defects, which significantly impacts thermal properties. In this study, thermal conductivities and inelastic neutron…

Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…

We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…

We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…

Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…

Uranium monocarbide (UC) is an advanced ceramic fuel candidate due to its superior uranium density and thermal conductivity compared to traditional fuels. To accurately model UC at reactor operating conditions, we developed a machine…

We investigate the plasma enhancement of nuclear reactions in the intermediate coupling regime using orbital free molecular dynamics (OFMD) simulations. Mixtures of H-Cu and H-Ag serve as prototypes of simultaneous weak and strong couplings…

A detailed modeling of simultaneous UV-photochemical and thermochemical processes in exoplanet atmosphere-like conditions is essential for the analysis and interpretation of a vast amount of current and future spectral data from exoplanets.…

Z-pinch platforms constitute a promising pathway to fusion energy research. Here, we present a one-dimensional numerical study of the staged Z-pinch (SZP) concept using the FLASH and MACH2 codes. We discuss the verification of the codes…

Efficient simulation of complex plasma dynamics is crucial for advancing fusion energy research. Particle-in-Cell (PIC) Monte Carlo (MC) simulations provide insights into plasma behavior, including turbulence and confinement, which are…

We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…

Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…

Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…

We propose a modified form of pair potential for metals. The parameters of the potential are obtained by fitting the cold curve of the potential to that obtained from the ab-initio calculations. Parameters have been obtained for Aluminum,…

Highly crystalline UO2 nanoparticles (NPs) with sizes of 2-3 nm were produced by fast chemical deposition of uranium(IV) under reducing conditions at pH 8-11. The particles were then characterized by microscopic and spectroscopic techniques…

Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Multiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic effects associated with a high proton number $Z$, an…