相关论文: Structural Analysis of Combustion Mechanisms
This work presents a fully coupled combustor turbine simulation framework applied to the MYTHOS aeroengine, developed within the Horizon Europe project MYTHOS, aimed at assessing the impact of Sustainable Aviation Fuels (SAFs) and hydrogen…
The ability to reason beyond established knowledge allows Organic Chemists to solve synthetic problems and to invent novel transformations. Here, we propose a model which mimics chemical reasoning and formalises reaction prediction as…
We present a method to sample reactive pathways via biased molecular dynamics simulations in trajectory space. We show that the use of enhanced sampling techniques enables unconstrained exploration of multiple reaction routes. Time…
This study presents the first Direct Numerical Simulation (DNS) of hydrogen combustion in a real-size internal combustion engine, investigating the complex dynamics of ignition, flame propagation, and flame-wall interaction under…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an exploration of all potentially accessible…
Thermodynamic aspects of chemical reactions have a long history in the Physical Chemistry literature. In particular, biochemical cycles - the building-blocks of biochemical systems - require a source of energy to function. However, although…
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…
Developing efficient and accurate algorithms for chemistry integration is a challenging task due to its strong stiffness and high dimensionality. The current work presents a deep learning-based numerical method called DeepCombustion0.0 to…
Complex chemical reaction networks, which underlie many industrial and biological processes, often exhibit non-monotonic changes in chemical species concentrations, typically described using nonlinear models. Such non-monotonic dynamics are…
Ignition and combustion behavior in the second stage of a sequential combustor are investigated numerically at atmospheric pressure for pure CH4 fueling and for a CH4/H2 fuel blend in 24:1 mass ratio using Large Eddy Simulation (LES). Pure…
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…
Gaining insights into flame behaviour at small scales can lead to improvements in the efficiency of micro-reactors, compact power generation systems, fire safety technologies, and various other applications where combustion is confined to…
Combustion within a two-dimensional turbine stator passage is numerically investigated in the context of the turbine-burner concept using a Reynolds-Averaged Navier-Stokes framework coupled with a novel flamelet model. The formulation links…
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive exploration of a reactive network is often a daunting task,…
High temeperature (900-1000\degree C) low pressure (<< 1 atm) pyrolysis of propane yields a pyrocarbon deposit, but also mainly hydrogen and hydrocarbons from methane to polyaromatics. 30 reaction products were exeperimentally quantified at…
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An…
The macroscopic behavior of the solution of a coupled system of partial differential equations arising in the modeling of reaction-diffusion processes in periodic porous media is analyzed. Our mathematical model can be used for studying…
The autoignition delays of iso-butanol, oxygen, and nitrogen mixtures have been measured in a heated rapid compression machine (RCM). At compressed pressures of 15 and 30 bar, over the temperature range 800-950 K, and for equivalence ratio…
We report results from grand-canonical Monte Carlo simulations of methane and carbon dioxide adsorption in structure sI gas hydrates. Simulations of pure component systems show that all methane sites are equivalent, while carbon dioxide…