相关论文: Structural Analysis of Combustion Mechanisms
The use of machine learning algorithms to predict behaviors of complex systems is booming. However, the key to an effective use of machine learning tools in multi-physics problems, including combustion, is to couple them to physical and…
A one dimensional (1-D), isothermal model for a direct methanol fuel cell (DMFC) is presented. This model accounts for the kinetics of the multi-step methanol oxidation reaction at the anode. Diffusion and crossover of methanol are modeled…
The kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations…
We construct a thermodynamic model for theoretical calculation of the boiling process of multicomponent mixtures of hydrocarbons (e.g., crude oil). The model governs kinetics of the mixture composition in the course of the distillation…
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…
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
In the context of the search for gasoline surrogates for kinetic modeling purpose, this paper describes a new model for the low-temperature auto-ignition of n-heptane/iso-octane/hexene/toluene blends for the different linear isomers of…
A method for integrating the chemical equations associated with nuclear combustion at high temperature is presented and extensively checked. Following the idea of E. M\"uller, the feedback between nuclear rates and temperature was taken…
Utilization of liquid fuels is crucial to enabling commercialization of rotating detonation engines in the near future. In this study, Eulerian-Lagrangian simulations are conducted for rotating detonative combustion with dilute n-heptane…
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 consider a new kinetic equation for systems with a multistep potential of interaction proposed by us recently in Physica A 234 (1996) 89. This potential consists of the hard sphere part and a system of attractive and repulsive walls.…
Reversibility, weak reversibility and deficiency, detailed and complex balancing are generally not "encoded" in the kinetic differential equations but they are realization properties that may imply local or even global asymptotic stability…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into…
Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…
In this study, methane detonation propagation in dilute coal particle suspensions is studied based on Eulerian-Lagrangian method. Two-dimensional configuration is considered, and a skeletal chemical mechanism (24 species and 104 reactions)…
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…
Recent laboratory experiments have demonstrated that, even though contribution from other reaction channels cannot be neglected, unsaturated hydrocarbons easily break their multiple C-C bonds to form CO after their interactions with atomic…
Protein dynamics underlie many biological functions, yet remain difficult to characterize due to the high computational cost of molecular dynamics simulations and the scarcity of dynamic structural data. This survey reviews recent advances…