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Updated: May 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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预测气体混合物中反应成分的化学平衡点,通过一种新的层次性Manta-Ray食优化算法

Oguz Emrah Turgut1, Hadi Genceli2, Mustafa Asker3

  • 1Department of Industrial Engineering, İzmir Bakircay University, Izmir, 35665, Turkey.

Scientific reports
|April 1, 2025
PubMed
概括

一个新的层次性Manta-RayForaging优化 (HMRFO) 算法增强了化学反应平衡计算. 这种方法通过划分群体和使用复杂热力学模型的高级学习策略来提高优化.

关键词:
有限制的优化受限优化曼塔射线食优化优化基于对立的学习是基于对立的.量子搜索运营商是一个量子搜索运营商.反应性化学平衡的反应性化学平衡结构化的人口结构.

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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.
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Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
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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.
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If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...
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Chemical stoichiometry describes the quantitative relationships between reactants and products in chemical reactions.
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