A user-friendly programme ‘simkine’ for simulation of kinetics involving complex reaction mechanisms

The formation kinetics of ferroin is studied under varied acid conditions at 25 • C and fixed ionic strength (0.48 mol dm −3 ) under pseudo-first-order conditions with respect to Fe 2+ by using the stopped-flow technique. The reaction followed is first and third order with respect to Fe 2+ and 1,10-phenanthroline (phen) T , respectively. Increasing the acid concentration retarded the reaction, and the reaction rate showed a positive salt effect. The rate-limiting step involved the complexation of the phen or protonated phen with [Fe(phen) complex ion. Simulated curves for the acid variation experiments agreed well with the corresponding experimental curves and the estimated rate coefficients supporting the proposed mechanism. Relatively low energy of activation (26 kJ mol −1 ) and high negative entropy of activation (−159.8 J K −1 mol −1 ) agree with the proposed mechanism and the formation of compact octahedral complex ion. C 2008 Wiley Periodicals, Inc. Int J Chem Kinet 40: 515-523, 2008

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“…acid concentrations were done using conditions identical to the experimental conditions and [23,24].…”

Section: Resultsmentioning

confidence: 99%

Complexation kinetics of Fe²⁺ with 1,10‐phenanthroline forming ferroin in acidic solutions

Adhikamsetty

Gollapalli

Jonnalagadda

2008

Int J of Chemical Kinetics

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“…The Simkine 3 software [28][29][30] was used to simulate the complex multi-step mechanism for the reaction between BB -and the oxidants, by utilizing the proposed mechanism and the experimentally obtained rate coefficients. For the simulations all the steps involving the formation of intermediates, which undergo consecutive reactions with intermediates or other oxidative species were considered.…”

Section: Simulation Studiesmentioning

confidence: 99%

Kinetics and mechanism of the oxidation of Coomassie Brilliant Blue-R dye by hypochlorite and role of acid therein

Nadupalli¹,

Dasireddy²,

Koorbanally³

et al. 2015

S.Afr.j.chem

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“…Downhill Simplex Method (DSM) was used to perform non-linear regression. The code that implements DSM is taken from Numerical Recipes and the code for DSM subroutine which was originally written in Fortran was translated to Pascal without any modifications [11].…”

Section: X(t) Is Given Using M Steps Of Size H = H/m the Results Is mentioning

confidence: 99%

“…In a mechanism each differential equation for a particular species depends on concentrations of other species and rate constants of each elementary step [15]. A pre-processor code for a sequence of chemical reactions is described, which translates the user-specified system of chemical rate equations into a system of differential equations [11,16,17]. The differential rate law in a mechanism can be represented as follows: symbolically, these differential equations can be represented as, ( ) …”

Section: Theorymentioning

confidence: 99%

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Easy to use program “Simkine3” for simulating kinetic profiles of multi-step chemical Systems and optimisation of predictable rate coefficients therein

Shezi¹,

Jonnalagadda²

2012

Bull. Chem. Soc. Eth.

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ABSTRACT. 'Simkine3', a Delphi based software is developed to simulate the kinetic schemes of complex reaction mechanisms involving multiple sequential and competitive elementary steps for homogeneous and heterogeneous chemical reactions. Simkine3 is designed to translate the user specified mechanism into chemical first-order differential equations (ODEs) and optimise the estimated rate constants in such a way that simulated curves match the experimental kinetic profiles. TLSoda which uses backward differentiation method is utilised to solve resulting ODEs and Downhill Simplex method is used to optimise the estimated rate constants in a robotic way. An online help file is developed using HelpScrible Demo to guide the users of Simkine3. The versatility of the software is demonstrated by simulating the complex reaction between methylene violet and acidic bromate, a reaction which exhibits complex nonlinear kinetics. The new software is validated after testing it on a 19-step intricate mechanism involving 15 different species. The kinetic profiles of multiple simulated curves, illustrating the effect of initial concentrations of bromate, and bromide were matched with the corresponding experimental curves.

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A user-friendly programme ‘simkine’ for simulation of kinetics involving complex reaction mechanisms

Cited by 8 publications

References 5 publications

Complexation kinetics of Fe²⁺ with 1,10‐phenanthroline forming ferroin in acidic solutions

Complexation kinetics of Fe²⁺ with 1,10‐phenanthroline forming ferroin in acidic solutions

Kinetics and mechanism of the oxidation of Coomassie Brilliant Blue-R dye by hypochlorite and role of acid therein

Easy to use program “Simkine3” for simulating kinetic profiles of multi-step chemical Systems and optimisation of predictable rate coefficients therein

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A user-friendly programme ‘simkine’ for simulation of kinetics involving complex reaction mechanisms

Cited by 8 publications

References 5 publications

Complexation kinetics of Fe2+ with 1,10‐phenanthroline forming ferroin in acidic solutions

Complexation kinetics of Fe2+ with 1,10‐phenanthroline forming ferroin in acidic solutions

Kinetics and mechanism of the oxidation of Coomassie Brilliant Blue-R dye by hypochlorite and role of acid therein

Easy to use program “Simkine3” for simulating kinetic profiles of multi-step chemical Systems and optimisation of predictable rate coefficients therein

Contact Info

Product

Resources

About

Complexation kinetics of Fe²⁺ with 1,10‐phenanthroline forming ferroin in acidic solutions

Complexation kinetics of Fe²⁺ with 1,10‐phenanthroline forming ferroin in acidic solutions