Related papers: High-precision molecular dynamics simulation of UO…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
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…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
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…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
A variety of enhanced statistical and numerical methods are now routinely used to extract comprehensible and relevant thermodynamic information from the vast amount of complex, high-dimensional data obtained from intensive molecular…
On the base of analysis of experimental observations and critical assessment of existing models for oxide fuel structure evolution under operation conditions of fast reactors, new models for fuel restructuring and coring are proposed. The…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
Following the formation of an excited muonic atom, inner shell transitions may proceed without photon emission by inverse internal conversion, i.e. the muonic excitation energy is transferred to the nucleus. In actinides, the 2p -> 1s and…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH2.75O0.125 show that O starts diffusing above a critical temperature of Tc~550 K, according to the variance of atom positions regardless of…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Inertial confinement fusion fuel suffers increased X-ray radiation losses when carbon from the capsule ablator mixes into the hot-spot. Here we present one and two-dimensional ion Vlasov-Fokker-Planck simulations that resolve hot-spot self…
Uranium dioxide has been widely used as a nuclear fuel in commercial light water reactors due to its high uranium density and chemical stability. However, its relatively low thermal conductivity is not optimal from the viewpoints of fuel…
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…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Aluminium oxide (AlO$_\mathrm{x}$) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility…
Direct fired supercritical CO2 (sCO2) power cycles allow for the combustion of gaseous fuels under oxyfuel conditions with inherent carbon capture. As the CO2 is captured intrinsically, the efficiency penalty of capture on the overall plant…