Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Analyte Adsorption and Distribution01:09

Analyte Adsorption and Distribution

634
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...
634
Factors Affecting Solubility04:01

Factors Affecting Solubility

33.4K
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 Chȃtelier’s principle. Consider the dissolution of silver iodide:
33.4K
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

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

286
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
286
Physiological Pharmacokinetic Models: Assumption with Protein Binding01:13

Physiological Pharmacokinetic Models: Assumption with Protein Binding

41
Physiological models with protein binding in pharmacokinetics offer a sophisticated approach to understanding drug disposition. These models consider drug-protein interactions, enabling them to effectively predict drug concentrations in different organs and tissues. This precision aids in accurate drug dosing, providing a significant advantage over conventional models. A key process within these models is equilibration, which ensures that drug concentrations achieve a steady state within the...
41
Van der Waals Interactions01:24

Van der Waals Interactions

63.8K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
63.8K
Common Ion Effect03:24

Common Ion Effect

41.5K
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:
41.5K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Methane storage using metal-dipyrazolate frameworks.

Nature materials·2026
Same author

Harnessing cooperative sorbate-sorbent adaptation in a flexible metal-organic framework for switchable hydrocarbon separation.

Science advances·2026
Same author

Tracking Greenhouse Gas Emission Initiatives Across a Large Academic Health System Utilizing Innovative Dashboards.

Journal of medical systems·2026
Same author

Social Network Analysis of Secure Text Messaging Metadata During Clinical Deterioration in an Inpatient Children's Hospital Setting.

Journal of medical systems·2025
Same author

Feasibility of Data Collection Via Consumer-Grade Wearable Devices in Adolescent Student Athletes: Prospective Longitudinal Cohort Study.

JMIR formative research·2025
Same author

Combining Theory and Experiment to Map the Atomic-Level Structure-Energy Pathways of Adsorbate-Mediated Phase Changes in a Cooperatively Flexible Metal-Organic Framework.

Journal of the American Chemical Society·2025

Related Experiment Video

Updated: Jun 23, 2025

Measuring Phosphorus Release in Laboratory Microcosms for Water Quality Assessment
06:42

Measuring Phosphorus Release in Laboratory Microcosms for Water Quality Assessment

Published on: July 22, 2019

6.5K

PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment.

Logan Ritter1, Brant Tudor2, Adam Hogan1

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

Journal of Chemical Theory and Computation
|June 18, 2024
PubMed
Summary

A new force field, PHAHST, accurately simulates rare gas uptake in HKUST-1, outperforming the Lennard-Jones potential. This highlights the need for physically grounded force fields for accurate sorption modeling.

More Related Videos

Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method
09:43

Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method

Published on: April 11, 2020

6.6K
Dispersion of Nanomaterials in Aqueous Media: Towards Protocol Optimization
09:35

Dispersion of Nanomaterials in Aqueous Media: Towards Protocol Optimization

Published on: December 25, 2017

28.4K

Related Experiment Videos

Last Updated: Jun 23, 2025

Measuring Phosphorus Release in Laboratory Microcosms for Water Quality Assessment
06:42

Measuring Phosphorus Release in Laboratory Microcosms for Water Quality Assessment

Published on: July 22, 2019

6.5K
Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method
09:43

Study of Short Peptide Adsorption on Solution Dispersed Inorganic Nanoparticles Using Depletion Method

Published on: April 11, 2020

6.6K
Dispersion of Nanomaterials in Aqueous Media: Towards Protocol Optimization
09:35

Dispersion of Nanomaterials in Aqueous Media: Towards Protocol Optimization

Published on: December 25, 2017

28.4K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Metal-organic frameworks (MOFs) like HKUST-1 show promise for gas separation.
  • Modeling gas sorption in heterogeneous MOFs is challenging for standard force fields.
  • Open-metal sites and dispersion interactions complicate sorption dynamics.

Purpose of the Study:

  • To evaluate the PHAHST force field for simulating krypton and xenon uptake in HKUST-1.
  • To compare the performance of PHAHST against the Lennard-Jones (LJ) potential.
  • To determine the necessity of physically grounded repulsion/dispersion terms for accurate sorption modeling.

Main Methods:

  • Utilized the PHAHST (potentials with high accuracy, high speed, and transferability) force field.
  • Performed simulations of mixed Kr-Xe gas uptake in HKUST-1.
  • Compared simulation results with experimental data and the LJ potential.

Main Results:

  • PHAHST demonstrated favorable agreement with experimental results for rare gas uptake.
  • The Lennard-Jones potential proved inadequate for modeling sorption in HKUST-1.
  • Simple mixing rules were found to be quantitatively accurate for true pair potentials but not for effective potentials like LJ.

Conclusions:

  • Accurate modeling of sorption requires force fields with physically grounded repulsion/dispersion terms.
  • PHAHST offers a computationally practical and accurate approach for simulating gas sorption in complex materials.
  • The choice of force field significantly impacts the reliability of sorption simulations, especially in heterogeneous environments.