Influence of molecular rebindings on the reaction rate of complex formation

2021 ◽  
Author(s):  
Tomasz Kalwarczyk ◽  
Krzysztof Bielec ◽  
Krzysztof Burdzy ◽  
Robert Holyst
Keyword(s):  
Complex Formation ◽  
Reaction Rate ◽  
Diffusion Processes ◽  
Reaction Diffusion ◽  
Reaction Rates ◽  
Brownian Diffusion ◽  
Bimolecular Reactions

We simulated the Brownian diffusion and reaction-diffusion processes to study molecular rebinding’s influence on the reaction rates of bimolecular reactions. We found that the number of rebindings, Nreb , is...

scholarly journals Efficient Sampling in Event-Driven Algorithms for Reaction-Diffusion Processes

2013 ◽  
Vol 13 (4) ◽  
pp. 958-984 ◽  
Author(s):  
Mohammad Hossein Bani-Hashemian ◽  
Stefan Hellander ◽  
Per Lötstedt
Keyword(s):  
Diffusion Processes ◽  
Reaction Diffusion ◽  
Three Dimensions ◽  
Cumulative Distribution ◽  
Brownian Diffusion ◽  
Time Interval ◽  
Efficient Sampling ◽  
Event Driven ◽  
Analytical Formulas ◽  
Chemically Reacting

AbstractIn event-driven algorithms for simulation of diffusing, colliding, and reacting particles, new positions and events are sampled from the cumulative distribution function (CDF) of a probability distribution. The distribution is sampled frequently and it is important for the efficiency of the algorithm that the sampling is fast. The CDF is known analytically or computed numerically. Analytical formulas are sometimes rather complicated making them difficult to evaluate. The CDF may be stored in a table for interpolation or computed directly when it is needed. Different alternatives are compared for chemically reacting molecules moving by Brownian diffusion in two and three dimensions. The best strategy depends on the dimension of the problem, the length of the time interval, the density of the particles, and the number of different reactions.

scholarly journals The Effects of Mixing, Reaction Rates, and Stoichiometry on Yield for Mixing Sensitive Reactions—Part II: Design Protocols

2012 ◽  
Vol 2012 ◽  
pp. 1-13 ◽  
Author(s):  
Syed Imran A. Shah ◽  
Larry W. Kostiuk ◽  
Suzanne M. Kresta
Keyword(s):  
Rate Ratio ◽  
Reaction Rate ◽  
Relative Rate ◽  
Reaction Diffusion ◽  
Reaction Rates ◽  
Reaction Scheme ◽  
Considerable Effect ◽  
Mixing Condition ◽  
Reaction Diffusion Model ◽  
Rate Ratios

Competitive-consecutive and competitive-parallel reactions are both mixing sensitive reactions where the yield of desired product depends on how fast the reactants are brought together. Recent experimental results have suggested that the magnitude of the mixing effect may depend strongly on the stoichiometry of the reactions. To investigate this, a 1D, dimensionless, reaction-diffusion model was developed at the micromixing scale, yielding a single general Damköhler number. Dimensionless reaction rate ratios were derived for both reaction schemes. A detailed investigation of the effects of initial mixing condition (striation thickness), dimensionless reaction rate ratio, and reaction stoichiometry on the yield of desired product showed that the stoichiometry has a considerable effect on yield. All three variables were found to interact strongly. Model results for 12 stoichiometries are used to determine the mixing scale and relative rate ratio needed to achieve a specified yield for each reaction scheme. The results show that all three variables need to be considered when specifying reactors for mixing sensitive reactions.

scholarly journals Investigation of chemical equilibrium kinetics by the electromigration method

2003 ◽  
Vol 91 (5) ◽  
Author(s):  
G. A. Bozhikov ◽  
P. I. Ivanov ◽  
G. D. Bontchev ◽  
O. D. Maslov ◽  
M. V. Milanov ◽  
...  
Keyword(s):  
Diffusion Coefficient ◽  
Complex Formation ◽  
Stability Constant ◽  
Chemical Equilibrium ◽  
Reaction Rate ◽  
Reaction Rates ◽  
Reaction Rate Constant ◽  
Diethylenetriaminepentaacetic Acid ◽  
Zone Electrophoresis ◽  
Chemical Reaction Rates

SummaryThe measurement of the chemical reaction rates for complex formation as well as hydrolysis type reactions by the method of horizontal zone electrophoresis is outlined. The correlation between chemical equilibrium kinetics and electrodiffusion processes in a constant d.c. electric field is described. In model electromigration experiments the reaction rate constant of the formation a complex by Hf(IV) and diethylenetriaminepentaacetic acid (DTPA) is determined. The electrophoretic mobility, diffusion coefficient and stability constant of the [HfDTPA]

scholarly journals The Effects of Mixing, Reaction Rates, and Stoichiometry on Yield for Mixing Sensitive Reactions—Part I: Model Development

2012 ◽  
Vol 2012 ◽  
pp. 1-16 ◽  
Author(s):  
Syed Imran A. Shah ◽  
Larry W. Kostiuk ◽  
Suzanne M. Kresta
Keyword(s):  
Rate Ratio ◽  
Reaction Rate ◽  
Model Development ◽  
Reaction Diffusion ◽  
Reaction Rates ◽  
Considerable Effect ◽  
Reaction Diffusion Model ◽  
Effect On Yield ◽  
Reaction Stoichiometry ◽  
Rate Ratios

There are two classes of mixing sensitive reactions: competitive-consecutive and competitive-parallel. The yield of desired product from these coupled reactions depends on how fast the reactants are brought together. Recent experimental results have suggested that the mixing effect may depend strongly on the stoichiometry of the reactions. To investigate this, a 1D, dimensionless, reaction-diffusion model at the micromixing scale was developed. Assuming constant mass concentration and mass diffusivities, systems of PDE's were derived on a mass fraction basis for both types of reactions. Two dimensionless reaction rate ratios and a single general Damköhler number emerged from the analysis. The resulting dimensionless equations were used to investigate the effects of mixing, reaction rate ratio, and reaction stoichiometry. As expected, decreasing either the striation thickness or the dimensionless rate ratio maximizes yield, the reaction stoichiometry has a considerable effect on yield, and all three variables interact strongly.

Reaction rate in reversible A↔B reaction-diffusion processes

2010 ◽  
Vol 96 (7) ◽  
pp. 071905 ◽  
Author(s):  
M. Sinder ◽  
V. Sokolovsky ◽  
J. Pelleg
Keyword(s):  
Reaction Rate ◽  
Diffusion Processes ◽  
Reaction Diffusion

THE THEORY OF REACTION-DIFFUSION PROCESSES AT CYLINDRICAL ULTRAMICROELECTRODES

2007 ◽  
Vol 06 (02) ◽  
pp. 301-307 ◽  
Author(s):  
G. RAHAMATHUNISSA ◽  
C. A. BASHA ◽  
L. RAJENDRAN
Keyword(s):  
Reaction Mechanism ◽  
Catalytic Reaction ◽  
Reaction Rate ◽  
Diffusion Processes ◽  
Reaction Diffusion ◽  
Transient Current ◽  
Slow Reaction ◽  
Short Time ◽  
Catalytic Reaction Mechanism

The transient chronoamperometric current for a catalytic reaction mechanism (EC' reaction) at cylindrical ultramicroelectrodes is derived using Danckwerts' expression for short time and slow reaction rate. The transient current for an EC' reaction at cylindrical microelectrodes for all time and all reaction rate is also reported.

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