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

You might also read

Related Articles

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

Sort by
Same author

The Open Materials 2024 (OMat24) inorganic materials dataset and models.

Nature computational science·2026
Same author

The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.

ACS central science·2024
Same author

Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.

Journal of chemical information and modeling·2023
Same author

Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters.

Journal of chemical information and modeling·2023
Same author

Beyond independent error assumptions in large GNN atomistic models.

The Journal of chemical physics·2023
Same author

<i>WhereWulff</i>: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions.

Journal of chemical information and modeling·2023

Related Experiment Video

Updated: Dec 31, 2025

Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces
08:05

Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces

Published on: September 9, 2022

2.7K

Capturing Structural Transitions in Surfactant Adsorption Isotherms at Solid/Solution Interfaces.

Junwoong Yoon1, Zachary W Ulissi1

  • 1Department of Chemical Engineering , Carnegie Mellon University , Pittsburgh , Pennsylvania 15213 , United States.

Langmuir : the ACS Journal of Surfaces and Colloids
|January 1, 2020
PubMed
Summary

Predicting surfactant adsorption at hard interfaces is challenging. This new molecular thermodynamic theory (MTT) model, using molecular dynamics (MD) simulations, accurately captures surfactant behavior and structural transitions at solid-solution interfaces.

More Related Videos

Studying Surfactant Effects on Hydrate Crystallization at Oil-Water Interfaces Using a Low-Cost Integrated Modular Peltier Device
06:31

Studying Surfactant Effects on Hydrate Crystallization at Oil-Water Interfaces Using a Low-Cost Integrated Modular Peltier Device

Published on: March 18, 2020

6.7K
Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
06:26

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

Published on: May 15, 2017

7.5K

Related Experiment Videos

Last Updated: Dec 31, 2025

Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces
08:05

Microtensiometer for Confocal Microscopy Visualization of Dynamic Interfaces

Published on: September 9, 2022

2.7K
Studying Surfactant Effects on Hydrate Crystallization at Oil-Water Interfaces Using a Low-Cost Integrated Modular Peltier Device
06:31

Studying Surfactant Effects on Hydrate Crystallization at Oil-Water Interfaces Using a Low-Cost Integrated Modular Peltier Device

Published on: March 18, 2020

6.7K
Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
06:26

Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets

Published on: May 15, 2017

7.5K

Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Predicting surfactant adsorption isotherms at hard interfaces, like 2D materials or nanoparticles, is difficult using traditional fluid-fluid interface methods.
  • Understanding these adsorption behaviors is crucial for interfacial properties and surfactant structure determination.

Purpose of the Study:

  • To develop and validate a novel molecular thermodynamic theory (MTT) model for predicting nonideal surfactant adsorption at solid-solution interfaces.
  • To provide atomistic insights into surfactant behavior and structural phase transitions at interfaces.

Main Methods:

  • Utilized molecular dynamics (MD) simulations to determine free-energy parameters for the MTT model.
  • Developed an MD/MTT approach to predict nonideal adsorption isotherms at solid-solution interfaces.
  • Captured structural transitions including ideal state, critical surface aggregation concentration (CSAC), and critical micelle concentration (CMC).

Main Results:

  • The MD/MTT model successfully predicted nonideal adsorption isotherms, capturing key surfactant structural transitions.
  • Model validation against the original MTT showed good agreement for simplified surfactant systems.
  • Demonstrated applicability to complex systems, accurately predicting CSAC for sodium dodecyl sulfate (SDS) on graphene, aligning with experimental data.

Conclusions:

  • The MD/MTT model offers a robust method for predicting nonideal surfactant adsorption at hard interfaces.
  • This approach provides valuable atomistic insights into interfacial surfactant behavior and structural organization.
  • The model's success with SDS-graphene systems highlights its potential for complex material-solution interactions.