相关论文: Structural Analysis of Combustion Mechanisms
Treating a realistic problem in any field of reaction kinetics raises a series of problems: we review these illustrated with examples using ReactionKinetics, a Mathematica based package.
Side-by-side comparison of detailed kinetic models using a new tool to aid recognition of species structures reveals significant discrepancies in the published rates of many reactions and thermochemistry of many species. We present a first…
The prediction of auto-ignition delay times in HCCI engines has risen interest on detailed chemical models. This paper described a validated kinetic mechanism for the oxidation of a model Diesel fuel (n-decane and α-methylnaphthalene).…
The autoignition delays of mixtures of methyl-cyclohexane (MCH), oxygen, nitrogen, and argon have been studied in a heated rapid compression machine under the conditions $P_C$ = 50 bar, $T_C$ = 690 - 910K. Three different mixture…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms are involved: carbons and hydrogens. Its…
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be accessible by manual investigation. In general, exploration…
Elementary-reaction models for H2/O2 combustion were evaluated and optimized through a collaborative workflow, establishing accuracy and characterizing uncertainties. Quantitative findings were the optimized model, the importance of…
We introduce an extension of a recently published method\cite{Mendels2018} to obtain low-dimensional collective variables for studying multiple states free energy processes in chemical reactions. The only information needed is a collection…
The development of molecular complexity during stellar and planetary formation owes much to the interaction of gas and dust. When the first astrochemical models including solid-state chemistry were developed more than forty years ago, data…
Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
This work presents a reaction mechanism for oxygen plasmas, i.e. a set of reactions and corresponding rate coefficients that are validated against benchmark experiments. The kinetic scheme is validated in a DC glow discharge for gas…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
Requirements are formulated for a reaction kinetics package to be useful for an as wide as possible circle of users and illustrated with examples using ReactionKinetics, a Mathematica based package.
The collisional excitation of methanol molecule in non-dissociative magnetohydrodynamic shock waves is considered. All essential chemical processes that determine methanol abundance in the gas are taken into account in the shock model. The…
The construction of a reaction network containing all relevant intermediates and elementary reactions is necessary for the accurate description of chemical processes. In the case of a complex chemical reaction (involving, for instance, many…
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual input and expertise although most of this effort could be…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
Butanol, an alcohol which can be produced from biomass sources, has received recent interest as an alternative to gasoline for use in spark ignition engines and as a possible blending compound with fossil diesel or biodiesel. Therefore, the…
Most refrigerants currently used in air-conditioning systems, such as hydrofluorocarbons, are potent greenhouse gases and are being phased down. Large-scale molecular screening has been applied to the search for alternatives, but in…