相关论文: Design and control of dynamical quantum processes …
The dry conversion process for making UO2 nuclear fuel pellets consists of two steps: hydrolysis of UF6 to UO2F2, followed by reducing pyrohydrolysis to UO2 in a rotary kiln. The physical characteristics (morphology, particle size…
A nonlinear dynamical system model that approximates a microscopic Gibbs field model for the yielding of a viscoplastic material subjected to varying external stress recently reported in [1] is presented. The predictions of the model are in…
A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…
Efficient optimization of topology and raster angle has shown unprecedented enhancements in the mechanical properties of 3D printed materials. Topology optimization helps reduce the waste of raw material in the fabrication of 3D printed…
Recent laboratory experiments on interstellar dust analogues have shown that H_2 formation on dust grain surfaces is efficient in a range of grain temperatures below 20 K. These results indicate that surface processes may account for the…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
We report here results of our density functional theory based computational studies of the electronic structure of the Pd-Co alloy electrocatalysts and energetics of the oxygen reduction reaction (ORR) on their surfaces. The calculations…
The orbital Hall effect (OHE), resulting from non-trivial quantum geometry of 2D materials, has several potential advantages over the spin Hall effect (SHE), the latter being well known for its many applications in spintronics. Like the…
We present the results from a two-day study in which we discussed various implementations of Smooth Particle Hydrodynamics (SPH), one of the leading methods used across a variety of areas of large-scale astrophysical simulations. In…
Electromagnetic wiping systems allow to pre-meter the coating thickness of the liquid metal on a moving substrate. These systems have the potential to provide a more uniform coating and significantly higher production rates compared to…
Subsurface oxygen in oxide-derived copper catalysts significantly influences CO$_2$ activation. However, its effect on the molecular charging process, the key to forming the CO$_2^{\delta-}$ intermediate, remains poorly understood. We…
Dynamic wetting plays an important role in the physics of multiphase flow, and has significant influence on many industrial and geotechnical applications. In this work, a modified smoothed particle hydrodynamics (SPH) model is employed to…
Rate theory and DFT calculations of hydrogen evolution reaction (HER) on MoS2 with Co, Ni and Pt impurities show the significance of dihydrogen (H2*) complex where both hydrogen atoms are interacting with the surface. Stabilization of such…
Interactive high-performance computing is doubtlessly beneficial for many computational science and engineering applications whenever simulation results should be visually processed in real time, i.e. during the computation process.…
Application of high pressure (HP) induces evolution from metallic to semi-metallic state in the layered superconducting LaO1-xFxBiSe2 phase, as concluded from ab initio calculations based on experimental P-dependent structural data. These…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
A volatility surface is an important tool for pricing and hedging derivatives. The surface shows the volatility that is implied by the market price of an option on an asset as a function of the option's strike price and maturity. Often,…
Randomly-doped silicon has many competitive advantages for quantum computation; not only is it fast to fabricate but it could naturally contain high numbers of qubits and logic gates as a function of doping densities. We determine the…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Three-dimensional (3D) integration continues to advance Moore's Law by facilitating dense interconnects and enabling multi-tier system architectures. Among the various integration approaches, Cu-Cu hybrid bonding has emerged as a leading…