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Reaction Rate02:53

Reaction Rate

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The rate of reaction is the change in the amount of a reactant or product per unit time. Reaction rates are therefore determined by measuring the time dependence of some property that can be related to reactant or product amounts. Rates of reactions that consume or produce gaseous substances, for example, are conveniently determined by measuring changes in volume or pressure.
The mathematical representation of the change in the concentration of reactants and products, over time, is the rate...
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Multi-Step Reactions02:31

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Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Mesh Analysis01:20

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Mesh analysis is a valuable method for simplifying circuit analysis using mesh currents as key circuit variables. Unlike nodal analysis, which focuses on determining unknown voltages, mesh analysis applies Kirchhoff's voltage law (KVL) to find unknown currents within a circuit. This method is particularly convenient in reducing the number of simultaneous equations that need to be solved.
A fundamental concept in mesh analysis is the definition of meshes and mesh currents. A mesh is a closed...
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Temperature Dependence on Reaction Rate02:55

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The Collision Theory
Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...
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Measuring Reaction Rates03:09

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Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical...
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Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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Adaptive moving mesh algorithm based on local reaction rate.

Viktória Koncz1, Ferenc Izsák2, Zoltán Noszticzius1

  • 1Department of Physics, Budapest University of Technology and Economics, 1521 Budapest, Hungary.

Heliyon
|February 1, 2021
PubMed
Summary

A new mesh adaptation algorithm simplifies modeling of reaction-diffusion systems by using local reaction rates to guide mesh refinement. This method effectively handles large, moving concentration gradients, demonstrated in an acid-base diode model.

Keywords:
Acid-base diodeAdaptive FEMCOMSOL MultiphysicsMoving meshReaction-diffusion systems

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Area of Science:

  • Computational Chemistry
  • Chemical Engineering
  • Applied Mathematics

Background:

  • Reaction-diffusion systems often exhibit sharp, moving concentration gradients.
  • Accurate modeling requires adaptive mesh techniques to capture these dynamic features.
  • Existing methods can be complex to implement and computationally intensive.

Purpose of the Study:

  • To introduce a novel, simplified empirical mesh adaptation algorithm for one-dimensional reaction-diffusion systems.
  • To demonstrate the algorithm's effectiveness in handling systems with large, moving concentration gradients.
  • To apply the algorithm to a specific case study: an acid-base diode.

Main Methods:

  • Developed an algorithm controlling mesh adaptation based on maximal local reaction rates.
  • Utilized an r-refinement technique integrated with the COMSOL finite element solver.
  • Modeled a one-dimensional acid-base diode system comprising parabolic and elliptic partial differential equations.

Main Results:

  • The algorithm successfully adapted the mesh in regions of high concentration gradients.
  • Demonstrated the simplicity and ease of implementation of the proposed method.
  • Investigated time-dependent salt effects in the acid-base diode model.

Conclusions:

  • The proposed mesh adaptation strategy is efficient and straightforward to implement.
  • This method is broadly applicable to various reaction-diffusion systems with localized high concentration gradients.
  • The algorithm provides a robust tool for simulating complex chemical phenomena.