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Related Concept Videos

Molecular Models02:00

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
Introduction to Chemical Reactions01:23

Introduction to Chemical Reactions

All chemical reactions begin with a reactant, the general term for one or more substances entering the reaction. Sodium and chloride ions, for example, are the reactants in the production of table salt. One or more substances produced by a chemical reaction are called the product. Chemical reactions follow the law of conservation of mass, which means that matter cannot be created nor destroyed in a chemical reaction. The components of the reactants—the number of atoms and the elements—are all...
Chemical Reactions01:19

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A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
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Chemical Reactions02:26

Chemical Reactions

A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
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Equilibrium calculations for systems involving multiple equilibria are often complex. For example, to calculate the solubility of a sparingly soluble salt in an aqueous solution in the presence of a common ion, one must consider all the equilibria in this solution. Calculations for these systems can be complicated and tedious, so a systematic approach with a series of steps is often helpful. The process is detailed below.
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Thermodynamic Processes01:25

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A thermodynamic process is a path through a sequence of states that takes a system from an initial state to a final state. In a cyclic process, the system returns to its initial state, so the changes in state properties and state functions (ΔT, Δp, ΔV, ΔU, ΔH) over one complete cycle are zero. However, heat and work transfers can still occur during the cycle, and the net heat and net work over the cycle need not be zero.A reversible process occurs when the system is infinitesimally close to...

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Interactive Molecular Model Assembly with 3D Printing
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Interactive Molecular Model Assembly with 3D Printing

Published on: August 13, 2020

Tutorial: the modelling of chemical processes.

Nichola McCann1, Marcel Maeder

  • 1Department of Chemistry, University of Newcastle, Newcastle, Australia.

Analytica Chimica Acta
|July 7, 2009
PubMed
Summary
This summary is machine-generated.

This tutorial shows how numerical integration can easily model complex chemical kinetics, offering a viable alternative to analytical solutions for any reaction mechanism. Explore how changing conditions affect reaction dynamics using provided Matlab examples.

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Area of Science:

  • Chemical kinetics
  • Computational chemistry
  • Reaction mechanism modeling

Background:

  • Chemical process modeling requires calculating species concentration over time.
  • This calculation relies on systems of ordinary differential equations (ODEs) derived from reaction mechanisms.
  • Traditional chemical kinetics often focuses on mechanisms with explicit ODE solutions.

Purpose of the Study:

  • To demonstrate the viability and ease of using numerical integration for chemical kinetics modeling.
  • To show that numerical integration can be applied to any reaction mechanism, not just those with explicit solutions.
  • To provide practical examples using Matlab for exploring reaction dynamics.

Main Methods:

  • Numerical integration of ordinary differential equations (ODEs) representing chemical reaction mechanisms.
  • Utilizing Matlab for implementing and illustrating numerical integration techniques.
  • Applying the methods to example reaction mechanisms, including enzymatic and non-constant condition reactions.

Main Results:

  • Numerical integration is presented as a flexible and accessible method for chemical kinetics.
  • Matlab programs facilitate the exploration of how initial concentrations and rate constants influence reaction outcomes.
  • The approach is applicable to a wide range of reaction types, including complex scenarios.

Conclusions:

  • Numerical integration is a powerful and practical tool for modeling chemical processes.
  • This tutorial empowers readers to apply computational methods to diverse chemical kinetics problems.
  • The use of Matlab examples enhances understanding and practical application of numerical modeling techniques.