相关论文: A Multipurpose Reduced Mechanism for Ethanol Combu…
A novel methodology is developed to extract accurate skeletal reaction models for nuclear combustion. Local sensitivities of isotope mass fractions with respect to reaction rates are modeled based on the forced optimally time-dependent…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without this mechanistic reasoning. We introduce a computational…
A chemo-mechanical model for a finite-strain elasto-viscoplastic material containing multiple chemical components is formulated and an efficient numerical implementation is developed to solve the resulting transport relations. The numerical…
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…
Exploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force Field (ReaxFF) molecular dynamics (MD)…
Growing evidence has indicated that the global composition distribution plays an indisputable role in interpreting observational data. 3D general circulation models (GCMs) with a reliable treatment of chemistry and clouds are particularly…
Chemical kinetic models are an essential component in the development and optimisation of combustion devices through their coupling to multi-dimensional simulations such as computational fluid dynamics (CFD). Low-dimensional kinetic models…
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…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
Experimental and computational investigations are carried out to elucidate the influence of ethanol addition on n-heptane auto-ignition in counterflows. An axisymmetric stream of air, temperature gradually increased, is directed onto the…
A novel implementation for the skeletal reduction of large detailed reaction mechanisms using the directed relation graph with error propagation and sensitivity analysis (DRGEPSA) is developed and presented with examples for three…
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…
In many astrophysical applications, the cost of solving a chemical network represented by a system of ordinary differential equations (ODEs) grows significantly with the size of the network, and can often represent a significant…
This paper presents the results of a theoretical and experimental study of plasma-assisted reforming of ethanol into molecular hydrogen in a new modification of the "tornado" type electrical discharge. Numerical modeling clarifies the…
We propose a whole-body model of the metabolism in man as well as a generalized approach for modeling metabolic networks. Using this approach, we are able to write a large metabolic network in a systematic and compact way. We demonstrate…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
The development of ammonia-methane (NH3-CH4) combustion as a hydrogen-carrier energy source faces major challenges such as significant NOx emissions, hindering its practical implementation. This paper examines how ethanol (C2H6O) and…
We propose a simple theoretical model for a molecular chemical engine that catalyzes a chemical reaction and converts the free energy released by the reaction into mechanical work. Binding and unbinding processes of reactant and product…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…