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Related Concept Videos

Chemical Equilibria: Systematic Approach to Equilibrium Calculations01:21

Chemical Equilibria: Systematic Approach to Equilibrium Calculations

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.
The first step is to identify all the chemical reactions involved, The...
Calculating the Equilibrium Constant02:46

Calculating the Equilibrium Constant

The equilibrium constant for a reaction is calculated from the equilibrium concentrations (or pressures) of its reactants and products. If these concentrations are known, the calculation simply involves their substitution into the Kc expression.
For example, gaseous nitrogen dioxide forms dinitrogen tetroxide according to this equation:
Calculating Equilibrium Concentrations02:05

Calculating Equilibrium Concentrations

Being able to calculate equilibrium concentrations is essential to many areas of science and technology—for example, in the formulation and dosing of pharmaceutical products. After a drug is ingested or injected, it is typically involved in several chemical equilibria that affect its ultimate concentration in the body system of interest. Knowledge of the quantitative aspects of these equilibria is required to compute a dosage amount that will solicit the desired therapeutic effect.
A more...
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

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...
Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
The equilibrium constant of the complexation reaction is represented as the formation constant...
Equations of Equilibrium in Three Dimensions01:30

Equations of Equilibrium in Three Dimensions

When analyzing structures or systems at rest, it is necessary to ensure they are in equilibrium. This is where the vector and scalar equations of equilibrium come into play. These equations are crucial in ensuring a structure is stable and will not collapse or fall apart. The vector and scalar equations of equilibrium provide a framework for analyzing the forces acting on a body.
According to the vector equations of equilibrium, the vector sum of all the external forces acting on a body must...

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Related Experiment Video

Updated: Jun 28, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

An algorithm and a fortran program (chemequil-2) for calculation of complex equilibria.

V S Tripathi1

  • 1Environmental Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, U.S.A.

Talanta
|December 1, 1986
PubMed
Summary
This summary is machine-generated.

CHEMEQUIL-2 is a new computer program that efficiently calculates chemical equilibrium compositions in aqueous mixtures and simulates acid-base titrations. It offers significant improvements in speed and memory usage compared to existing programs.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Area of Science:

  • Environmental Chemistry
  • Computational Chemistry
  • Geochemistry

Background:

  • Calculating chemical equilibrium in aqueous mixtures is crucial for understanding geochemical processes.
  • Existing software (MINIQUAD, COMPLEX, MINEQL) have limitations in computational efficiency.

Purpose of the Study:

  • To describe CHEMEQUIL-2, a novel computer program for calculating chemical equilibrium.
  • To evaluate the performance of CHEMEQUIL-2 against established programs.

Main Methods:

  • CHEMEQUIL-2 utilizes an iterative algorithm interfaced with the Newton-Raphson method.
  • The program calculates equilibrium compositions in aqueous metal-ligand mixtures and simulates acid-base titrations.
  • Performance was benchmarked against MINIQUAD, COMPLEX, and MINEQL.

Main Results:

  • CHEMEQUIL-2 demonstrates substantial savings in execution time (1-2 orders of magnitude).
  • Significant reductions in memory requirements were observed, particularly for large-scale problems.
  • The program's efficiency surpasses that of MINIQUAD, COMPLEX, and MINEQL.

Conclusions:

  • CHEMEQUIL-2 offers superior computational efficiency for chemical equilibrium calculations.
  • Its performance makes it highly suitable for integration into hydrogeochemical transport models.
  • The program represents a significant advancement in geochemical modeling software.