Results 71 to 80 of about 3,015 (99)

Mathematical Modeling of Chemical Reactions

1970
Publisher Summary A chemical reaction is no exception, because it does possess some true mechanism that is descriptive of every microscopic detail of the reaction. In practice, of course, a complete description of this mechanism cannot be obtained and approximations must be made.
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Modelling Chemical Reactions

2023
Paola Lecca, Bruno Carpentieri
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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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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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Modelling Isothermal Waves of Chemical Reaction

1990
Autocatalysis forms the basis for propagating waves of isothermal chemical reaction. When autocatalysis is represented by the “mass action” cubic and quadratic forms (A + 2B → 3B and A + B → 2B respectively), extremely simple prototypes are generated. They apply very well to more complex schemes.
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Mathematical Models of Chemical Reactions

Advances in Applied Probability, 1980
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Reaction: System for Modeling Chemical Reactions

Journal of Chemical Information and Computer Sciences, 1995
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Chemical Equilibrium and Reaction Models

Endeavour, 1995
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Nonlinear Kinetic Models with Chemical Reactions

2000
This chapter reports on the progress in mathematical kinetic theory, based on the Boltzmann ideas applied to modeling a gas of particles with inelastic collisions and chemical reactions. Research perspectives and open problems are explored. Compared to the classical Boltzmann equation for a simple gas, kinetic models with chemical reactions exhibit new
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