Related papers: Kinetic modelling of the CO2 capture and utilisati…
The real-time prediction of NOx emissions is of great significance for pollutant emission control and unit operation of coal-fired power plants. Aiming at dealing with the large time delay and strong nonlinear characteristics of the…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…
Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, rVV10) or empirical…
Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
We reconsider an old idea: a three-stage compound cryopump for use in fusion reactors such as DEMO. The helium "ash" is adsorbed on a 4.5 K charcoal-coated surface, while deuterium and tritium are adsorbed at 15-22 K on a second…
In recent years, non-intrusive load monitoring (NILM) technology has attracted much attention in the related research field by virtue of its unique advantage of utilizing single meter data to achieve accurate decomposition of device-level…
The urgent need for sustainable and innovative approaches to mitigate the increasing levels of atmospheric CO$_2$ necessitates the development of efficient methods for its removal. In this study, we focus on the synthesis and…
Dry Electric Discharge Machining (EDM) is an environment-friendly modification of the conventional EDM process, which is obtained by replacing the liquid dielectric by a gaseous medium. In this study, multi-objective optimization of dry EDM…
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the…
Ten high resolution Fourier transform spectra of the pentad region near 3.3 {\mu}m of methane diluted in carbon dioxide at total pressures up to 800 hPa have been recorded at 296.5(5) K. Including a high resolution spectrum of pure methane…
Photocatalytic water splitting has emerged as a sustainable pathway for hydrogen production, leveraging sunlight to drive chemical reactions. This review explores the integration of density functional theory (DFT) with machine learning (ML)…
The present study proposes an optimized computational fluid dynamics (CFD) modelling framework to provide a complete and accurate representation of combustion and heat transfer phenomena in the radiation section of an industrial top-fired…
A new kinetic model for multiphase flow was presented under the framework of the discrete Boltzmann method (DBM). Significantly different from the previous DBM, a bottom-up approach was adopted in this model. The effects of molecular size…
With the growing global deployment of carbon capture and sequestration technology to combat climate change, monitoring and detection of potential CO2 leakage through existing or storage induced faults are critical to the safe and long-term…
We demonstrate rapid imaging based on four-wave mixing (FWM) by assessing the quality of advanced materials through measurement of their nonlinear response, exciton dephasing, and exciton lifetimes. We use a WSe$_2$ monolayer grown by…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
Magnesium hydride (MgH2) is a promising material for hydrogen storage because of its abundance and beneficial properties, such as high storage capacity and cost-effectiveness under mild conditions. Despite of these benefits, MgH2…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…