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Updated: Jun 25, 2025

Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells
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Combustion Characterization and Model Fuel Development for Micro-tubular Flame-assisted Fuel Cells

Published on: October 2, 2016

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在中场微动力学建模中,基于反应度的吹风机-马塞尔近似量级激活能量,用于催化甲部分氧化

Chao Xu1, Emily J Mazeau1, Richard H West1

  • 1Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States.

ACS catalysis
|May 23, 2024
PubMed
概括

布洛尔斯-马塞尔近似 (BMA) 调整了激活能量与反应度,以更好地建模催化剂. 将BMA纳入Cantera可以快速选催化剂,揭示调整率如何影响催化剂活动和有影响力的物种.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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Arrhenius Plots02:34

Arrhenius Plots

The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
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Catalysis

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If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
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Enthalpies of Reaction03:33

Enthalpies of Reaction

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Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
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Hess's Law03:40

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There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.
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