相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…
Supersonic combustion plays a vital role in various applications, including scramjets, dual-mode ramjets, and pulse detonation engines. However, the flame characteristics can vary significantly, depending on the application. To model…
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-source, extensible framework for explorations of chemical…
Existing AI systems for modeling human behavior operate at the level of individuals or detect events after they occur. As a result, they systematically fail to capture the collective dynamics that determine whether a group remains stable or…
The end-to-end dynamics of the smallest energized Criegee intermediate, H$_2$COO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hydrogen transfer. From an aggregate of at least 5 $\mu$s of…
The understanding and prediction of large wildland fire events around the world is a growing interdisciplinary research area advanced rapidly by development and use of computational models. Recent models bidirectionally couple computational…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this…
Bound-to-Bound Data Collaboration (B2BDC) provides a natural framework for addressing both forward and inverse uncertainty quantification problems. In this approach, QOI (quantity of interest) models are constrained by related experimental…
Some uncertainties are discussed on the high-temperature phase boundaries and critical point parameters for gas-liquid phase transition in silica (SiO2). The thermal and caloric phase diagrams are compared and examined as being predicted by…
In recent decades, significant attention has been dedicated to analytical and observational studies of the atomic hydrogen (HI) to molecular hydrogen (H2) transition in the interstellar medium. We focussed on the Draco diffuse cloud to gain…
The objective of the present study is twofold. First, the last developments and validation results of a hybrid model designed to simulate fire patterns in heterogeneous landscapes are presented. The model combines the features of a…
The study comprehensively investigates the response of a combusting droplet during its interaction with a high-speed transient flow that is imposed by a coaxially propagating blast wave. The blast wave is generated using a specially…
Chemical models are routinely used to predict the atmospheric composition of exoplanets and compare it with the composition retrieved from observations, but little is known about the reliability of the calculated composition. We carried out…
Many-body open quantum systems (OQS) have a profound impact on various subdisciplines of physics, chemistry, and biology. Thus, the development of a computer program capable of accurately, efficiently, and versatilely simulating many-body…
Continuing our study on ($CO_{2}$ + $O_{2}$) mixtures, this work reports new experimental($p$, $\rho$, $T$) data for two oxygen-rich mixtures with mole fractions $x$($O_{2}$) = (0.50 and 0.75) mol/mol, in the temperature range $T$ =…
In order to reduce CO2 emissions, hydrogen combustion has become increasingly relevant for technical applications. In this context, lean H2-air flames show promising features but, among other characteristics, they tend to exhibit…
With increasing emphasis on carbon neutrality, accurate and efficient combustion prediction has become essential for the design and optimization of new generation combustion systems. This study established a computational framework by…
The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
In this paper we consider calibration of hydraulic models for district heating systems based on operational data. We extend previous theoretical work on the topic to handle real-world complications, namely unknown valve characteristics and…