相关论文: High-precision molecular dynamics simulation of UO…
Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones.…
(1) Introduction: New technologies that leverage gas hydrates phenomena include carbon capture and sequestrations. These processes are often semi-continuous and require regulation of the system's flow properties for proper operation.…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…
We report an experimental study of peak and phase-space density of a two-stage magneto-optical trap (MOT) of 6-Li atoms, which exploits the narrower $2S_{1/2}\rightarrow 3P_{3/2}$ ultra-violet (UV) transition at 323 nm following trapping…
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
Ionic liquids (ILs) are an exciting class of electrolytes finding applications in many areas from energy storage to solvents, where they have been touted as ``designer solvents'' as they can be mixed to precisely tailor the physiochemical…
Graphics Processing Units (GPUs) are being used in many areas of physics, since the performance versus cost is very attractive. The GPUs can be addressed by CUDA which is a NVIDIA's parallel computing architecture. It enables dramatic…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
A new analysis and new Molecular Dynamics (MD) simulations of the measurements of the mobility $\mu_{i}$ of O$_{2}^{-} $ ions in dense supercritical Ar gas are reported. $\mu_{i}$ shows a marked dependence on the distance from the critical…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
We report the results of inelastic neutron scattering experiments performed with triple-axis spectrometers to investigate the low-temperature collective dynamics in the ordered phase of uranium dioxide. The results are in excellent…
To study the complexity of hot Jupiter atmospheres revealed by observations of increasing quality, we have adapted the UK Met Office global circulation model (GCM), the Unified Model (UM), to these exoplanets. The UM solves the full 3D…
Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…
Machine learning interatomic potentials (MLIPs) offer an efficient and accurate framework for large-scale molecular dynamics (MD) simulations, effectively bridging the gap between classical force fields and \textit{ab initio} methods. In…
UO2 doped with parts per million Cr2O3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO2 are analyzed and their shortcomings are…