相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…
We report quantum dynamics calculations of the O + OH -> H + O2 reaction on two different representations of the electronic ground state potential energy surface (PES) using a time-independent quantum formalism based on hyperspherical…
Reliable performance metrics are necessary prerequisites to building large-scale end-to-end integrated workflows for collaborative scientific research, particularly within context of use-inspired decision making platforms with many…
The thermodynamics of quantum systems coupled to periodically modulated heat baths and work reservoirs is developed. By identifying affinities and fluxes, the first and second law are formulated consistently. In the linear response regime,…
Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…
We consider both Otto and Diesel heat engine cycles running upon the working substances modeled by the van der Waals fluid as a simple non-ideal gas model. We extensively perform the efficiency study in these model engines. Then we find…
We investigate the properties of mixed H/He flames in X-ray bursts using 2D hydrodynamic simulations. We find that as the initial hydrogen abundance of the atmosphere increases, the flame is less energetic and propagates slower. The…
For decades, supercritical flame simulations incorporating detailed chemistry and real-fluid transport have been limited to millions of cells, constraining the resolved spatial and temporal scales of the physical system. We optimize the…
One of the most important and difficult parts of constructing a multidimensional numerical simulation of flame acceleration and deflagration-to-detonation transition (DDT) in a reacting flow is finding a reliable and affordable model of the…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
The Dicke-Hubbard model, describing an ensemble of interacting atoms in a cavity, provides a rich platform for exploring collective quantum phenomena. However, its potential for quantum thermodynamic applications remains largely uncharted.…
This article aims to numerically investigate the combustion phenomenon of coaxial gaseous CH4 LOx at supercritical pressures. The choice of turbulence model, real gas model, and chemical kinetics model are the critical parameters in…
Scientific workflows are powerful tools for management of scalable experiments, often composed of complex tasks running on distributed resources. Existing cyberinfrastructure provides components that can be utilized within repeatable…
Efficiently reducing models of chemically reacting flows is often challenging because their characteristic features such as sharp gradients in the flow fields and couplings over various time and length scales lead to dynamics that evolve in…
Flame propagation through a non-volatile solid-fuel suspension is studied using a simplified, time-dependent numerical model that considers the influence of both diffusional and kinetic rates on the particle combustion process. It is…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…
Astrochemical models can be greatly simplified, with obvious computational advantages, if the reaction networks for key species can be reduced to a bare minimum. In addition, if chemical equilibrium holds, then simple analytical solutions…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
After a summary of relevant comments and recommendations from various reports over the last ten years, this paper examines the modeling needs in accelerator physics, from the modeling of single beams and individual accelerator elements, to…
A detailed modeling of simultaneous UV-photochemical and thermochemical processes in exoplanet atmosphere-like conditions is essential for the analysis and interpretation of a vast amount of current and future spectral data from exoplanets.…