相关论文: Design and control of dynamical quantum processes …
Dry reforming of methane (DRM) over platinum catalysts offers a promising route for CO2 utilization and syngas (H2/CO) production, a versatile feedstock for synthetic fuels. This study employs automated chemical kinetic model generation to…
The change in contact angles due to the injection of low salinity water or any other wettability altering agent in an oil-rich porous medium is modeled by a network model of disordered pores transporting two immiscible fluids. We introduce…
Proportional-integral-derivative (PID) control underlies more than $97\%$ of automated industrial processes. Controlling these processes effectively with respect to some specified set of performance goals requires finding an optimal set of…
We have developed a technique combining the accuracy of quantum Monte Carlo in describing the electron correlation with the efficiency of a Machine Learning Potential (MLP). We use kernel regression in combination with SOAP (Smooth Overlap…
Due to their potential for long coherence times, dopant ions have long been considered promising candidates for scalable solid state quantum computing. However, the demonstration of two qubit operation has proven to be problematic, largely…
Convexity of a yield function (or phase-transformation function) and its relations to convexity of the corresponding yield surface (or phase-transformation surface) is essential to the invention, definition and comparison with experiments…
Renewable power-to-hydrogen (ReP2H) enables large-scale renewable energy utilization and supports the decarbonization of hard-to-abate sectors, such as chemicals and maritime transport, via hydrogen-based renewable ammonia and methanol…
The present study experimentally demonstrated that solid H2O is formed through the surface reaction OH + H2 at 10 K. This is the first experimental evidence of solid H2O formation using hydrogen in its molecular form at temperatures as low…
Electron irradiation of water-rich ices plays a significant role in initiating the chemical and physical processes on the surface of airless icy bodies in radiation environments such as Europa and Enceladus, as well as on the Moon, comets,…
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…
Deploying distributed energy resources (DERs) and other smart grid technologies have increased the complexity of power grids and made them more vulnerable to natural disasters and cyber-physical-human (CPH) threats. To deal with these…
Power-to-gas (P2G) can be employed to balance renewable generation because of its feasibility to operate at fluctuating loading power. The fluctuating operation of low-temperature P2G loads can be achieved by controlling the electrolysis…
We study the performance of a quantum Otto heat engine with two spins coupled by a Heisenberg interaction, taking into account not only the mean values of work and efficiency but also their fluctuations. We first show that, for this system,…
Recent discoveries regarding current-induced spin-orbit torques produced by heavy-metal/ferromagnet and topological-insulator/ferromagnet bilayers provide the potential for dramatically-improved efficiency in the manipulation of magnetic…
In autonomous driving, data augmentation is commonly used for improving 3D object detection. The most basic methods include insertion of copied objects and rotation and scaling of the entire training frame. Numerous variants have been…
The effect of elastic strains on the catalytic activity for the hydrogen evolution reaction (HER) and the oxygen reduction reaction (ORR) was analyzed on thirteen late transition metals: eight (111) surfaces of fcc metals (Ni, Cu, Pd, Ag,…
In this study, we investigated the physisorption mechanisms of O2, H2O, CH4, and CO2 molecules on alumina and their effect on electronic properties. We employed quantum-classical molecular dynamics simulations and the self-consistent-charge…
All-optical helicity dependent switching (AO-HDS), deterministic control of magnetization by circularly polarized laser pulses, allows to efficiently manipulate spins without the need of a magnetic field. However, AO-HDS in ferromagnetic…
Dynamically switchable half-/quarter-wave plates have recently been the focus in the terahertz regime. Conventional design philosophy leads to multilayer metamaterials or narrowband metasurfaces. Here we propose a novel design philosophy…
Molecular hydrogen ions are of metrological relevance due to the possibility of precise theoretical evaluation of their spectrum and of external-field-induced shifts. We report the results of the calculations of the rate of laser-induced…