Search research articles

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

Separation of Flexible Enantiomers Using Shear Flow.

Journal of chemical information and modeling·2026

Same author

Molecular dynamics of ice-active solutions at ice-water interfaces.

The Journal of chemical physics·2025

Same author

A Reverse Nonequilibrium Molecular Dynamics Algorithm for Coupled Mass and Heat Transport in Mixtures.

Journal of chemical theory and computation·2024

Same author

Heat Transfer in Gold Interfaces Capped with Thiolated Polyethylene Glycol: A Molecular Dynamics Study.

The journal of physical chemistry. B·2023

Same author

A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number.

The Journal of chemical physics·2023

Same author

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism.

The journal of physical chemistry. B·2021

Same journal

tmGNN-XAI: An Explainable Graph Neural Network Tool for Predicting Electronic Properties of Transition Metal Complexes from SMILES.

Journal of chemical information and modeling·2026

Same journal

QSAR in the Browser: An Interactive Cheminformatics Web Application.

Journal of chemical information and modeling·2026

Same journal

FoldDoF: Utilizing the Primary Degrees of Freedom of Protein Backbone for Geometric Modeling and Generation.

Journal of chemical information and modeling·2026

Same journal

Derisking Affinity Optimization for Macrocycles and Cyclic Peptides: High-Precision Free Energy Simulations across Five Diverse Targets.

Journal of chemical information and modeling·2026

Same journal

An End-User Audit of Reproducibility, Data Leakage, and Overfitting of the Top-Ranked ADMET Prediction Models in TDC Leaderboards.

Journal of chemical information and modeling·2026

Same journal

PFASGroups: An Open-Source Framework for Automated Identification, Structural Classification, and Prioritization of Per- and Polyfluoroalkyl Substances.

Journal of chemical information and modeling·2026

See all related articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Video

Updated: Jun 2, 2025

Tethered Bilayer Lipid Membranes to Monitor Heat Transfer between Gold Nanoparticles and Lipid Membranes

Tethered Bilayer Lipid Membranes to Monitor Heat Transfer between Gold Nanoparticles and Lipid Membranes

Published on: December 8, 2020

Thermal Transport through CTAB- and MTAB-Functionalized Gold Interfaces Using Molecular Dynamics Simulations.

Sydney A Shavalier¹, J Daniel Gezelter¹

¹251 Nieuwland Science Hall, Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.

Journal of Chemical Information and Modeling

|January 13, 2025

Summary

This summary is machine-generated.

Cetyltrimethylammonium bromide (CTAB) and 16-mercapto-hexadecyl-trimethylammonium bromide (MTAB) functionalized gold interfaces show different thermal transport properties. MTAB interfaces exhibit higher thermal conductance due to strong gold-sulfur bonding, unlike CTAB.

More Related Videos

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis

Published on: January 7, 2017

Visualizing Diffusional Dynamics of Gold Nanorods on Cell Membrane using Single Nanoparticle Darkfield Microscopy

Visualizing Diffusional Dynamics of Gold Nanorods on Cell Membrane using Single Nanoparticle Darkfield Microscopy

Published on: March 5, 2021

Related Experiment Videos

Last Updated: Jun 2, 2025

Tethered Bilayer Lipid Membranes to Monitor Heat Transfer between Gold Nanoparticles and Lipid Membranes

Tethered Bilayer Lipid Membranes to Monitor Heat Transfer between Gold Nanoparticles and Lipid Membranes

Published on: December 8, 2020

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis

Published on: January 7, 2017

Visualizing Diffusional Dynamics of Gold Nanorods on Cell Membrane using Single Nanoparticle Darkfield Microscopy

Visualizing Diffusional Dynamics of Gold Nanorods on Cell Membrane using Single Nanoparticle Darkfield Microscopy

Published on: March 5, 2021

Area of Science:

Materials Science
Computational Chemistry
Nanotechnology

Background:

Understanding thermal transport at interfaces is crucial for nanoscale heat management.
Functionalization of metal surfaces with surfactants impacts their thermal properties.
Molecular dynamics simulations offer insights into interfacial phenomena.

Purpose of the Study:

To determine thermal transport coefficients, specifically interfacial thermal conductance, in functionalized gold interfaces.
To investigate the influence of different ligands (CTAB and MTAB) on heat transfer.
To explore the role of metal polarizability in thermal transport.

Main Methods:

Reverse nonequilibrium molecular dynamics (RNEMD) simulations were employed.
Planar (111, 110, 100) and spherical (r=10 Å) gold interfaces were studied.
A polarizable metal potential, the density-readjusted embedded atom model (DR-EAM), was utilized.

Main Results:

MTAB-capped interfaces showed significantly higher interfacial thermal conductance compared to CTAB-capped interfaces.
The strong gold-sulfur bond in MTAB facilitated efficient heat transfer.
CTAB acted as a barrier to heat transfer due to weak coupling with metal and solvent.

Conclusions:

The choice of functionalizing ligand profoundly affects interfacial thermal conductance.
MTAB enhances thermal transport in gold interfaces via strong metal-ligand coupling.
CTAB hinders thermal transport, highlighting the importance of interfacial bonding for heat dissipation.