Results 311 to 320 of about 3,070,839 (358)

IDENTIFYING CHEMICAL REACTION NETWORK MODELS

IFAC Proceedings Volumes, 2007
In 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.
SC Burnham, AR Wright, Mark J. Willis
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Statistical mechanical model with chemical reaction

Physica A: Statistical Mechanics and its Applications, 1980
Abstract We study a mixture of classical particles where unequal particles interact with strong binding forces, while equal particles repel each other with a hard-core interaction. The interactions are constructed so that at most two unequal particles can bind to a molecule.
Kåre Olaussen, J.S. HØye
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Representation, Fingerprinting, and Modelling of Chemical Reactions

2014
Designing a better molecule is just one aspect of computational research, but getting it synthesized for biological evaluation is the most significant component in a drug discovery program. A molecule can be formed by a number of synthetic routes. Manually keeping track of all the available options for a product formation in various reaction conditions
Renu Vyas, Muthukumarasamy Karthikeyan
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Model calculation on branched chemical reactions

Chemical Physics Letters, 1972
Abstract A quantum mechanical model calculation on the reaction Cl + IBr→CII + Br or →I + CIBr suggests that the preference of the less exothermic product in the energy range E ≈ 3.5 kcal/mole may be due to resonances between quantum states of the reactants with the favoured product configuration.
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A closure model for homogeneous chemical reactions

Chemical Engineering Science, 1994
Abstract A closure procedure based on the probability density functions of the concentrations of chemically inert species has been developed and applied to derive the mathematical forms of the average values of the nonlinear reactions terms in the turbulent mass balances of reacting species.
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Statistical physics of a chemical reaction model

Physics Letters A, 1975
Abstract We give a nonlinear theory of fluctuations at chemical instabilities using the Prigogine-Lefever-Nicolis model. Our results apply to arbitrary dimensions, a mode-continuum and temporal oscillations. Striking analogies to laser phase-transitions and hydrodynamic instabilities are found.
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Numerical modeling of chemical reaction mechanisms

Tetrahedron Computer Methodology, 1990
Abstract This paper describes a program for modeling complex chemical reaction mechanisms. The described program constructs the required differential equations from a symbolic description of the reactions and solves the equations numerically. The program can also fit the model to observed data by adjusting user selected rate constants.
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String model of chemical reaction coordinate

Journal of Mathematical Chemistry, 1991
A geometrical model for estimating the effects of external fields upon a reaction path is proposed. The reaction path is defined as the intrinsic reaction coordinate (IRC) which is treated as a “string”. The IRC frame is introduced in order to uniquely determine the attitude of the string with respect to the reaction medium. The string is thrown in the
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Chemical Reaction Engineering

, 2014
Hugo A. Jakobsen
semanticscholar   +1 more source

Chemical reaction models for non-equilibrium phase transitions

, 1972
F. Schlögl
semanticscholar   +1 more source