PHAHST:.

Logan Ritter1, Brant Tudor2, Adam Hogan1

  • 1Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, United States.

概括

一个新的力场,PHAHST,准确地模拟了HKUST-1的稀有气体吸收,超过了Lennard-Jones潜力. 这凸显了对物理接地力场的需求,以准确的吸附建模.

相关概念视频

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Analyte Adsorption and Distribution

In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and...
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Factors Affecting Solubility04:01

Factors Affecting Solubility

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Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

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Physiological Pharmacokinetic Models: Assumption with Protein Binding01:13

Physiological Pharmacokinetic Models: Assumption with Protein Binding

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Van der Waals Interactions01:24

Van der Waals Interactions

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Common Ion Effect03:24

Common Ion Effect

Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Châtelier’s principle. Consider the dissolution of silver iodide:
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