相关论文: Interatomic potentials for mixed oxide (MOX) nucle…
The optical potential is a powerful instrument for calculations on a wide variety of nuclear reactions, in particular, for quasi-elastic lepton-nucleus scattering. Phenomenological optical potentials are successful in the description of…
Transition-state searches are central to understanding reaction mechanisms, but the high computational cost of density-functional theory (DFT) limits their application in high-throughput catalyst and materials discovery. Machine-learned…
Understanding the structure and properties of refractory oxides are critical for high temperature applications. In this work, a combined experimental and simulation approach uses an automated closed loop via an active-learner, which is…
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
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…
The formation of extended sulfur vacancies in MoS2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond-scale molecular dynamics simulations using machine learning…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
The present paper is comprised of two parts. First, we give a brief survey of the theoretical framework for microscopic nuclear structure calculations starting from a free nucleon-nucleon potential. Then, we present some selected results of…
Opportunities for investigations of nuclear reactions at the future nuclear physics facilities such as radioactive ion beam facilities and high-power laser facilities are considered. Post-accelerated radioactive ion beams offer…
The high-energy repulsive interaction between nuclei at distances much smaller than the equilibrium bond length is the key quantity determining the nuclear stopping power and atom scattering in keV and MeV radiation events. This interaction…
We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using…
Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…
Experiments are starting to probe collisions and chemical reactions between atoms and molecules at ultra-low temperatures. We have developed a new theoretical procedure for studying these collisions using the R-matrix method. Here this…
While the underlying physics of the ICF approach to nuclear fusion is well understood and a technological implementation of the indirect drive variant of the ICF paradigm has recently been given at NIF commercially viable ICF concepts for…
A simple one-dimensional gas-piston kinetic model gives the interaction potential between two colliding heavy ions. In the frame of the classical, thermodynamical approach, the colliding heavy ions are not submitted to friction, but…
Dipolar interactions govern the structure and dynamics of many soft-matter systems, from molecular to colloids assemblies. When dipole moments are induced by an external field, mutual interactions lead to a many-body magnetization response…
Microscopic studies of nuclear matter under diverse conditions of density and asymmetry are of great contemporary interest. Concerning terrestrial applications, they relate to future experimental facilities that will make it possible to…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…