Related papers: A Multipurpose Reduced Mechanism for Ethanol Combu…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
The usefulness of the three-body mechanism of $\eta$-meson production is tested by extending to high energies a recently developed two step model of the $p d \to ^3$He $\eta$ reaction by us, which was successful in reproducing the energy…
Numerical simulations of a partially-premixed, turbulent jet diffusion flame stabilised in a hot vitiated co-flow are performed. For auto-igniting flames, an accurate prediction of flame stabilisation, which depends on a delicate balance…
The use of synthetic fuels is a promising way to reduce emissions significantly. To accelerate cost-effective large-scale synthetic fuel deployment, we optimize a novel 1 MW PtL-plant in terms of PtL-efficiency and fuel production costs.…
This paper presents an approch for modeling with one single kinetic mechanism the chemistry of the autoignition and combustion processes inside an internal combustion engine, as well as the chemical kinetics governing the post-oxidation of…
In this paper is calculated and analyzed the dielectric behavior of carbon dioxide - methanol mixture and evaluate how the correct reproduction of the electrical properties of this molecules influences in the mixture of these two…
We report on the first proton-induced single proton- and neutron-removal reactions from the neutron-deficient $^{14}$O nucleus with large Fermi-surface asymmetry $S_n-S_p$ = 18.6 MeV at $\sim$100 MeV/nucleon, a widely used energy regime for…
Lake sediment charcoal records are used in paleoecological analyses to reconstruct fire history including the identification of past wildland fires. One challenge of applying sediment charcoal records to infer fire history is the separation…
Epithelial-Mesenchymal Transition (EMT), and the corresponding reverse process, Mesenchymal-Epithelial Transition (MET), are dynamic and reversible cellular programs orchestrated by many changes at biochemical and morphological levels. A…
Methanol is an important tracer to probe physical and chemical conditions in the interstellar medium of galaxies. Methanol is also the most sensitive target molecule for probing potential space-time variations of the proton-electron mass…
The theory of biochemical processes needs simple but realistic models of phenomena underlying microscopic dynamics of proteins. Many experiments performed in the 1980s have demonstrated that within the protein native state, apart from usual…
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces two major challenges:…
In the field of chemical engineering, traditional data-processing and prediction methods face significant challenges. Machine-learning and large-language models (LLMs) also have their respective limitations. This paper explores the…
Metabolic reactions of single-cell organisms are routinely observed to become dispensable or even incapable of carrying activity under certain circumstances. Yet, the mechanisms as well as the range of conditions and phenotypes associated…
Recently, the extremely sensitive torsion-rotation transitions in methanol have been used to set a tight constraint on a possible variation of the proton-to-electron mass ratio over cosmological time scales. In order to improve this…
We consider a Markov process in continuous time with a finite number of discrete states. The time-dependent probabilities of being in any state of the Markov chain are governed by a set of ordinary differential equations, whose dimension…
This study focuses on the automatic generation by the software EXGAS of kinetic models for the oxidation of large methyl esters using a single set of kinetic parameters. The obtained models allow to well reproduce the oxidation of n-decane…
The Continuum Shell Model is an old but recently revived method that traverses the boundary between nuclear many-body structure and nuclear reactions. The method is based on the non-Hermitian energy-dependent effective Hamiltonian. The…
Statistical mechanics provides an effective framework to investigate information processing in biochemical reactions. Within such framework far-reaching analogies are established among (anti-) cooperative collective behaviors in chemical…
The Michaelis-Menten mechanism is probably the best known model for an enzyme-catalyzed reaction. For spatially homogeneous concentrations, QSS reductions are well known, but this is not the case when chemical species are allowed to…