相关论文: Dynamic Chemical Model for H2/O2 Combustion Develo…
In this work, we proposes a CO2-temperature network model that links multi-zone mass transport and thermal dynamics through shared latent drivers, airflow and occupancy. The thermal component is formulated as a resistance-capacitance (RC)…
The Cooperative Motion Algorithm is an efficient lattice method to simulate dense polymer systems and is often used with two different criteria to generate a Markov chain in the configuration space. While the first method is the…
Urban water distribution systems hold a critical and strategic position in preserving public health and industrial growth. Despite the ubiquity of these urban systems, aging infrastructure, and increased risk of terrorism, decision support…
Diffusion models have revolutionized generative tasks through high-fidelity outputs, yet flow matching (FM) offers faster inference and empirical performance gains. However, current foundation FM models are computationally prohibitive for…
We propose a novel type of quantum heat engine based on the ultrafast dynamical control of the magnetic properties of a nano-scale working body. The working principle relies on nonlinear phononics, an example for dynamical materials design.…
Chemical kinetic mechanisms can be represented by sets of elementary reactions that are easily translated into mathematical terms using physicochemical relationships. The schematic representation of reactions captures the interactions…
Interactive urgent computing is a small but growing user of supercomputing resources. However there are numerous technical challenges that must be overcome to make supercomputers fully suited to the wide range of urgent workloads which…
A key hurdle is demonstrating compute resource capability with limited benchmarks. We propose workflow templates as a solution, offering adaptable designs for specific scientific applications. Our paper identifies common usage patterns for…
Chemical kinetics plays an important role in governing the thermal evolution in reactive flows problems. The possible interactions between chemical species increase drastically with the number of species considered in the system. Various…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
The prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chemistry. However, model evaluation for this task has been…
Despite well-meaning scenarios that propose global CO2 emissions will decline presented in every IPCC report since 1988, the trend of global CO2 increase continues without significant change. Even if any individual nation manages to flatten…
A new upscaling procedure that provides 1D representations of 2D mixing-limited reactive transport systems is developed and applied. A key complication with upscaled models in this setting is that the procedure must differentiate between…
The kinetics of the OH + CO reaction, fundamental to both atmospheric and combustion chemistry, are complex due to the formation of the HOCO intermediate. Despite extensive studies on this reaction, HOCO has not been observed at thermal…
Five recently developed chemical kinetics mechanisms for ammonia oxidation are analysed and compared, in the context of homogeneous adiabatic autoignition. The analysis focuses on the ignition delay and is based on the explosive mode that…
Despite recent advances and focus on rigorous uncertainty quantification for microscopic models of quantum many-body systems, the uncertainty on the dynamics of those systems has been under-explored. To address this, we have used…
A local-sensitivity-analysis technique is employed to generate new skeletal reaction models for methane combustion from the foundational fuel chemistry model (FFCM-1). The sensitivities of the thermo-chemical variables with respect to the…
Understanding the dynamics of wildfire is crucial for developing management and intervention strategies. Mathematical and computational models can be used to improve our understanding of wildfire processes and dynamics. This paper presents…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic…