相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…
$\text{CO}_{2}$ flooding is central to carbon utilization technologies, yet conventional waterflooding models fail to capture the complex interactions between CO$_2$ and formation fluids. In this study, one- and two-dimensional nuclear…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
The sensitivity of climate models to increasing CO2 concentration and the climate response at decadal time scales are still major factors of uncertainty for the assessment of the long and short term effects of anthropogenic climate change.…
There are many wildfire behaviors of increasing relevance that are outside the forecast capabilities of even the most sophisticated operational fire spread and fire behavior model. The limitations of the operational models are due primarily…
The NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional ground-state potential energy surface (PES)…
Accurately simulating coupled physical processes under uncertainty is essential for reliable modeling and design in performance-critical applications such as combustion systems. Ablative heat shield design, as a specific example of this…
Developing accurate models for chemical reactors is often challenging due to the complexity of reaction kinetics and process dynamics. Traditional approaches require retraining models for each new system, limiting generalizability and…
For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive…
Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties. To make these models more robust, it…
The modelling of quantum heat transfer processes at the nanoscale is crucial for the development of energy harvesting and molecular electronics devices. Herein, we adopt a mixed quantum-classical description of a device, in which the open…
Given the need to develop zero-carbon combustors for power and aircraft engine applications, $S_d$ of a turbulent premixed flame, especially for H$_2$-air, is of immediate interest. The present study investigates 3D DNS cases of premixed…
Cooperative perception enabled by Vehicle-to-Everything (V2X) communication holds significant promise for enhancing the perception capabilities of autonomous vehicles, allowing them to overcome occlusions and extend their field of view.…
First-principles calculation of the standard formation enthalpy, $\Delta H_f^\circ$ (298K), in such large scale as required by chemical space explorations, is amenable only with density functional approximations (DFAs) and some composite…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
Considering a general microscopic model for a quantum measuring apparatus comprising a quantum probe coupled to a thermal bath, we analyze the energetic resources necessary for the realization of a quantum measurement, which includes the…
Computer based models describing pedestrian behavior in an emergency evacuation play a vital role in the development of active strategies that minimize the evacuation time when a closed area must be evacuated. The reference model has a…
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many…
In lean premixed combustors, flame stabilization is an important operational concern that can affect efficiency, robustness and pollutant formation. The focus of this paper is on flame lift-off and re-attachment to the nozzle of a swirl…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
Solving real-world complex tasks using reinforcement learning (RL) without high-fidelity simulation environments or large amounts of offline data can be quite challenging. Online RL agents trained in imperfect simulation environments can…