Results 1 to 10 of about 50 (49)
Modeling and Simulating Chemical Reactions [PDF]
SIAM Review, 2008 The author presents basic concepts in modelling, using the example of coupled chemical reactions. Four points are examplified: the necessity of modeling assumptions, the need of a multiscale analysis in order to cope with very different characteristic times of the system, a good understanding of deterministic versus probabilistic source of the models ...
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Modeling Chemical Kinetics in Solid State Reactions [PDF]
, 2017 This work was supported by Ministerio de Economia y Competitividad (MAT2013-40950-R, MAT2011-27573-C04-02), Gobierno del Principado de Asturias (GRUPIN14-060 and GRUPIN14-037), and FEDER.
Huidobro Rojo, José Ángel +4 more
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Deterministic Models of the Simplest Chemical Reactions
Journal of Statistical Physics, 2005 zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Bunimovich, Leonid A., Demers, Mark
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Applicability domain of chemical reaction modeling
, 2021 MinHash Locality Sensitive Hashing (LSH) was used to find and remove near-duplicates from large chemical datasets to avoid data leakage during training and testing of AI models for forward prediction modelling. The MinHash LSH algorithm is a nearest-neighbour algorithm which provides query times in O(n) time complexity, while pairwise comparisons ...
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QUANTITATIVE MODELLING OF CHEMICAL REACTIONS 1. QUANTITATIVE APPROACH TO INVESTIGATING COMPLEX CHEMICAL REACTIONS. A CONVERSION MODEL OF REACTION [PDF]
Proceedings of the Academy of Sciences of the Estonian SSR. Chemistry, 1989 openaire +1 more source
Some of the next articles are maybe not open access.
Chemical Model of a Biological Reaction
Nature, 1957WE were searching for a model of an enzymatic reaction in the hope that the relatively simple chemistry of the model reaction might throw some light on the enzyme reaction itself. In particular, we were interested in finding a model which would duplicate some of the properties of lipases, notably their ability to catalyse the hydrolysis of lipids and ...
A, GERO, C L, WITHROW
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A model for oscillating chemical reactions
Biophysical Chemistry, 1975A simple theoretical model for a class of oscillating chemical reactions is investigated, which is inspired by Degn's analysis of the mechanism of Belousov-Zhabotinsky reactions. Although the model involves only one auto-catalytic path, as distinct from models presented hitherto, a limit-cycle behaviour is found for the concentrations, corresponding to
K, Tomita, K, Kitahara
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MODELING SHOCK-INDUCED CHEMICAL REACTIONS
International Journal of Computational Engineering Science, 2000A computational method is presented for modeling shock-induced chemical reactions (SICR) in multi-material solid powder mixtures. The reacting materials are assumed to be imiscible, which limits the location of the chemical reaction to the material interface between the reactants.
IAN P. H. DO, DAVID J. BENSON
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Coarse-Grained Chemical Reaction Model
The Journal of Physical Chemistry B, 2004We have developed a methodology for including effects of chemical reactions in coarse-grained computer simulations such as those that use the united atom approximation. The new coarse-grained chemical reaction model (CGCRM) adopts the philosophy of kinetic Monte Carlo approaches and includes a probabilistic element to predicting when reactions occur ...
Yaroslava G. Yingling +1 more
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IDENTIFYING CHEMICAL REACTION NETWORK MODELS
IFAC Proceedings Volumes, 2007In this work, an automated chemical reaction network identification procedure using a genetic algorithm (GA) is introduced. The GA uses chemical species concentration data obtained from batch reactors during process experimentation to build ordinary differential equation (ODE) models that represent the chemical reactions occurring.
S.C. Burnham, M.J. Willis, A.R Wright
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