scholarly journals Analysis of progress curves by simulations generated by numerical integration

1989 ◽  
Vol 258 (2) ◽  
pp. 381-387 ◽  
Author(s):  
C T Zimmerle ◽  
C Frieden
Keyword(s):  
Computer Program ◽  
Numerical Integration ◽  
Rate Constants ◽  
Weighted Least Squares ◽  
Rate Equations ◽  
Kinetic Rate ◽  
Fitting Procedure ◽  
Progress Curve ◽  
Kinetic Rate Constants ◽  
Simulated Test

A highly flexible computer program written in FORTRAN is presented which fits computer-generated simulations to experimental progress-curve data by an iterative non-linear weighted least-squares procedure. This fitting procedure allows kinetic rate constants to be determined from the experimental progress curves. Although the numerical integration of the rate equations by a previously described method [Barshop, Wrenn & Frieden (1983) Anal. Biochem. 130, 134-145] is used here to generate predicted curves, any routine capable of the integration of a set of differential equations can be used. The fitting program described is designed to be widely applicable, easy to learn and convenient to use. The use, behaviour and power of the program is explored by using simulated test data.

Mathematical analysis of a batch electrocoagulation reactor

2002 ◽  
Vol 2 (5-6) ◽  
pp. 65-71 ◽  
Author(s):  
P.K. Holt ◽  
G.W. Barton ◽  
C.A. Mitchell
Keyword(s):  
Rate Constants ◽  
Slow Release ◽  
Rate Equations ◽  
Kinetic Rate ◽  
First Order ◽  
Coagulant Dosage ◽  
Bubble Density ◽  
Kinetic Rate Constants ◽  
Gentle Agitation ◽  
Bubble Production

Electrocoagulation treats water by delivering coagulant from a sacrificial anode (aluminium) in an electrochemical cell. Hydrogen is evolved from the inert cathode. In the batch electrocoagulation reactor numerous interactions occur with settling and flotation identified as the dominant removal paths. Current determines both coagulant dosage and bubble production rate. The bubbles influence the mixing, and hence mass diffusion within the reactor. Rate of flotation and settling were experimentally determined for currents 0.25-2.0 A and pollutant loading 0.1-1.7 g/L. The performance of the electrocoagulation reactor was quantified by analysis of experimental results. First-order ordinary differential equations were developed to describe the pollutant's settling and flotation behaviour. Kinetic rate constants were calculated considering this pair of irreversible reactions. At low current (0.25A), sedimentation dominates with slow release of coagulant and gentle agitation provided by low bubble production. Removal is slow and hence the low rate constants calculated were appropriate. At high currents (1.0 and 2.0 A) faster removal occurs due to greater bubble density. This resulted in greater mass floated to the surface and higher rate constants were observed. Thus the developed rate equations successfully quantified the reactor's performance over a variety of conditions.

Interfacial catalysis by phospholipase A2: determination of the interfacial kinetic rate constants

Biochemistry ◽  
1991 ◽  
Vol 30 (29) ◽  
pp. 7283-7297 ◽  
Author(s):  
Otto G. Berg ◽  
Bao Zhu Yu ◽  
Joe Rogers ◽  
Mahendra Kumar Jain
Keyword(s):  
Phospholipase A2 ◽  
Rate Constants ◽  
Kinetic Rate ◽  
Kinetic Rate Constants ◽  
Interfacial Catalysis

The matrix effects on kinetic rate constants of antibody–antigen interactions reflect solvent viscosity

1998 ◽  
Vol 217 (1-2) ◽  
pp. 51-60 ◽  
Author(s):  
Claire L. Morgan ◽  
David J. Newman ◽  
Jacky M. Burrin ◽  
Christopher P. Price
Keyword(s):  
Rate Constants ◽  
Matrix Effects ◽  
Kinetic Rate ◽  
Solvent Viscosity ◽  
Kinetic Rate Constants ◽  
The Matrix

The addition of methanol to Criegee intermediates

2019 ◽  
Vol 21 (32) ◽  
pp. 17760-17771 ◽  
Author(s):  
Gustavo J. R. Aroeira ◽  
Adam S. Abbott ◽  
Sarah N. Elliott ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Experimental Results ◽  
Kinetic Rate ◽  
Criegee Intermediates ◽  
Kinetic Rate Constants ◽  
High Level

High level ab initio methods are employed to study the addition of methanol to the simplest Criegee intermediates and its methylated analogue. Kinetic rate constants over a range of temperatures are computed and compared to experimental results.

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