Results 51 to 60 of about 2,748,462 (168)
Scaling limits of spatial compartment models for chemical reaction networks
, 2015 We study the effects of fast spatial movement of molecules on the dynamics of chemical species in a spatially heterogeneous chemical reaction network using a compartment model. The reaction networks we consider are either single- or multi-scale.
Pfaffelhuber, Peter, Popovic, Lea
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Reduction of Detailed Chemical Reaction Networks for Detonation [PDF]
, 2002 While a detailed mechanism represents the state-of-the-art of what is known about a reaction network, its direct implementation in a fully resolved CFD simulation is all but impossible (except for the simplest systems) with the computational power ...
Hung, Patrick, Shepherd, Joseph
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Mechanism Deduction from Noisy Chemical Reaction Networks
, 2018 We introduce KiNetX, a fully automated meta-algorithm for the kinetic analysis of complex chemical reaction networks derived from semi-accurate but efficient electronic structure calculations. It is designed to (i) accelerate the automated exploration of
Proppe, Jonny, Reiher, Markus
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Hypergraph Laplace Operators for Chemical Reaction Networks
, 2018 We generalize the normalized combinatorial Laplace operator for graphs by defining two Laplace operators for hypergraphs that can be useful in the study of chemical reaction networks. We also investigate some properties of their spectra.Comment: 23 pages,
Jost, Jürgen, Mulas, Raffaella
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Analysis of non-premixed turbulent reacting flows [PDF]
Studies of chemical reactions occurring in turbulent flows are important in the understanding of combustion and other applications. Current numerical methods are limited in their applications due to the numerical resolution required to completely capture
Hill, James C., Leonard, Andy D.
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Room‐Temperature Direct Homolysis of Csp3─H Bond via Catalyst‐Free Photoexcitation
ExplorationThe C─H bond is the most abundant chemical bond in organic compounds. Therefore, the development of the more direct methods for C─H bond cleavage and the elucidation of their mechanisms will provide an important theoretical basis for achieving more ...
Qi Miao +7 more
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Chemical kinetics computer program for static and flow reactions [PDF]
, 1972 General chemical kinetics computer program for complex gas mixtures has been developed. Program can be used for any homogeneous reaction in either one dimensional flow or static system. It is flexible, accurate, and easy to use.
Bittker, D. A., Scullin, V. J.
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Metadynamics with Discriminants: a Tool for Understanding Chemistry
, 2018 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.
Mendels, Dan +2 more
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Regulating p-block metals in perovskite nanodots for efficient electrocatalytic water oxidation
Nature Communications, 2017 Electrocatalysts that possess high densities of surface defects show great promise for efficient water oxidation. Here the authors demonstrate that regulating the p-block metal content in perovskite nanodots imparts these materials with abundant surface ...
Bo-Quan Li +5 more
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Bulletin of Chemical Reaction Engineering & Catalysis, 2018 Biofuel from vegetable oil becomes one of the most suitable and logical alternatives to replace fossil fuel. The research focused on various metal ratio Zinc/Molybdenum/HZSM-5 (Zn-Mo/HZSM-5) catalyst to produce liquid hydrocarbon via catalytic ...
Yustia Wulandari Mirzayanti +3 more
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