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001-es BibID:BIBFORM083063
Első szerző:Lente Gábor (vegyész)
Cím:Analytical solutions for the rate equations of irreversible two-step consecutive processes with second order later steps / Gábor Lente
Dátum:2015
ISSN:0259-9791
Megjegyzések:Analytical solutions are presented for four consecutive two-step kinetic schemes, which involve a first reaction with zeroth, first, second or mixed second order dependence and a second step, which is second order with respect to the intermediate formed in the first step. Two of the analytical solutions found use elementary functions not very commonly encountered in chemistry, as the rate equations are shown to be related to the Legendre or modified Bessel differential equations. The solutions are analyzed not only as a function of time, but by plotting two concentrations as a function of each other as well. The dependence of the kinetic traces on the parameter values is also investigated. In all cases, two scaling parameters are identified. Three of the four cases are characterized by a single shape parameter, which is basically the ratio of the rate constant scaled with a suitable concentration unit if necessary. The mixed second order?second order scheme has an additional shape parameter, which is the ratio of the initial concentrations of the two reactants.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
folyóiratcikk
Reaction kinetics
Mathematical modelling
Intermediate
Two-stage process
Second order process
Megjelenés:Journal of Mathematical Chemistry. - 53 : 8 (2015), p. 1759-1771. -
Pályázati támogatás:TÁMOP-4.2.2.A-11/1/KONV-2012-0043
TÁMOP
NK 105156
Egyéb
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DOI
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2.

001-es BibID:BIBFORM083062
Első szerző:Lente Gábor (vegyész)
Cím:Kinetics of irreversible consecutive processes with first order second steps : analytical solutions / Gábor Lente
Dátum:2015
ISSN:0259-9791
Megjegyzések:Analytical solutions are derived for a family of two-stage reactions, in which the later process is first order with respect to the product of the previous, non-first order step. A general strategy is shown that is suitable to handle typical cases. The strategy is demonstrated by considering, zeroth order, second order, mixed second order and third order initial reactions, analytical solutions for all of which can be obtained and advantageously used. The solutions can also be used as archetypes of intermediate formation and decay in chemical kinetics.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
folyóiratcikk
Reaction kinetics
Dynamical system
Mathematical modelling
Intermediate
Two-stage process
Megjelenés:Journal of Mathematical Chemistry. - 53 : 4 (2015), p. 1172-1183. -
Pályázati támogatás:TÁMOP-4.2.2.A-11/1/KONV-2012-0043
TÁMOP
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DOI
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3.

001-es BibID:BIBFORM079636
Első szerző:Lente Gábor (vegyész)
Cím:Analytical solutions for the rate equations of irreversible two-step consecutive processes with mixed second order later steps / Lente Gábor
Dátum:2017
ISSN:0259-9791
Megjegyzések:A general strategy was developed to solve the ordinary differential equations defined by two-step chemical processes with a mixed second order later process for all possible cases of parameter values (initial concentrations and rate constant values). As the earlier process, first order, second order, mixed second order and zeroth order cases were considered. For the scheme with a mixed second order first step, several different variations were considered. The analytical solutions contain moderately advanced, but still elementary functions such as the error function, the incomplete gamma function, the hypergeometric function or the Legendre functions. When coupling between the two steps or some reversibility is present in the system, no analytical solutions are found.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
Mixed second order kinetics
Rate equation
Reaction kinetics
Mathematical modelling
Intermediate
Biphasic process
Megjelenés:Journal Of Mathematical Chemistry. - 55 : 3 (2017), p. 832-848. -
Pályázati támogatás:GINOP-2.3.2-15-2016-00008
GINOP
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DOI
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4.

001-es BibID:BIBFORM016478
Első szerző:Lente Gábor (vegyész)
Cím:The connection between the second law of thermodynamics and the principle of microscopic reversibility / Gábor Lente
Dátum:2010
ISSN:0259-9791
Megjegyzések:The connection between the second law of thermodynamics and the principle of microscopic reversibility is studied with mathematical rigor. It is shown that a kinetic scheme adhering to microscopic reversibility necessarily obeys the second law. In addition, it is also proved that any reaction linearly independent from the others must be microscopically reversible. This condition is not necessary for reactions whose stoichiometry can be given as a linear combination of others. An example is given to prove this fact.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
Microscopic reversibility
Detailed balance
Second law of
thermodynamics
oxorhenium(v) dithiolate complexes
ligand substitution-reactions
spontaneous emergence
response reactions
homochirality
mechanisms
models
Megjelenés:Journal of Mathematical Chemistry. - 47 : 3 (2010), p. 1106-1111. -
Internet cím:DOI
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5.

001-es BibID:BIBFORM006207
Első szerző:Maioli, Marco
Cím:Evolution of chirality in consecutive asymmetric autocatalytic reaction cycles / Marco Maioli, Károly Micskei, Luciano Caglioti, Claudia Zucchi and Gyula Pályi
Dátum:2008
Megjegyzések:Closed algebraic formulae were deduced for the description of the quantitative evolution of chirality in consecutive asymmetric autocatalytic reaction cycles. These formulae enable the estimation of the initial enantiometric excesses in the very first cycles of absolute enantioselective syntheses performed by Soai-autocatalysis. The initial (statistical) excesses in the homogeneous variant of the Soai-autocatalysis show normal (Gaussian) distribution, corresponding to the "coin-tossing" model of an achiral-to-chiral transformation.
Tárgyszavak:Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban
Megjelenés:Journal Of Mathematical Chemistry. - 43 : 4 (2008), p. 1505-1515. -
További szerzők:Micskei Károly (1959-) (vegyész) Caglioti, Luciano Zucchi, Claudia Pályi Gyula
Internet cím:DOI
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