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

Network Covalent Solids02:18

Network Covalent Solids

15.4K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
15.4K
Atomic Force Microscopy01:08

Atomic Force Microscopy

3.8K
Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
The AFM Probe
The probe is regarded as the heart of any AFM setup and comprises the...
3.8K
Atomic Absorption Spectroscopy: Atomization Methods01:25

Atomic Absorption Spectroscopy: Atomization Methods

946
Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the...
946
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

1.1K
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
1.1K
Electron Microscope Tomography and Single-particle Reconstruction01:07

Electron Microscope Tomography and Single-particle Reconstruction

2.7K
Transmission electron microscopy (TEM) can be used to determine the 3D structure of biological samples with the help of techniques such as electron microscope tomography and single-particle reconstruction. While single-particle reconstruction can examine macromolecules and macromolecular complexes in vitro conditions only, tomography permits the study of cell components or small cells in vivo.
Electron Tomography
Electron tomography can be performed either in TEM or STEM (scanning transmission...
2.7K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

39.7K
VSEPR Theory for Determination of Electron Pair Geometries
39.7K

You might also read

Related Articles

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

Sort by
Same author

<i>Ab initio</i> insights into plasmonic and strong-field contributions to H<sub>2</sub> dissociation on silver nanoshells.

Physical chemistry chemical physics : PCCP·2026
Same author

Interplay between electronic and phononic energy dissipation channels in the adsorption of CO on Cu(110).

The Journal of chemical physics·2026
Same author

CO2 dissociative sticking on Cu(110).

The Journal of chemical physics·2026
Same author

Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory.

The Journal of chemical physics·2026
Same author

Deep potential-driven molecular dynamics of CO ice analogs: Investigating desorption following vibrational excitation.

The Journal of chemical physics·2025
Same author

Photoinduced dynamics of CO on Ru(0001): Understanding experiments by simulations with all degrees of freedom.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Nov 12, 2025

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
08:18

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry

Published on: March 4, 2021

2.0K

High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O2 Scattering from Highly

Alejandro Rivero Santamaría1,2, Maximiliano Ramos3,4, Maite Alducin1,2

  • 1Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain.

The Journal of Physical Chemistry. A
|March 18, 2021
PubMed
Summary

We developed an accurate atomistic neural network potential energy surface (ANN-PES) for O2 scattering on graphite. Simulations reveal alignment-dependent scattering, with perpendicular O2 molecules experiencing greater rotational excitation than parallel ones.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.8K
Author Spotlight: Enhancing CryoEM Sample Preparation Using Graphene Monolayer on Microscopy Grids
07:57

Author Spotlight: Enhancing CryoEM Sample Preparation Using Graphene Monolayer on Microscopy Grids

Published on: November 10, 2023

25.9K

Related Experiment Videos

Last Updated: Nov 12, 2025

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry
08:18

Microscopic Visualization of Porous Nanographenes Synthesized through a Combination of Solution and On-Surface Chemistry

Published on: March 4, 2021

2.0K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.8K
Author Spotlight: Enhancing CryoEM Sample Preparation Using Graphene Monolayer on Microscopy Grids
07:57

Author Spotlight: Enhancing CryoEM Sample Preparation Using Graphene Monolayer on Microscopy Grids

Published on: November 10, 2023

25.9K

Area of Science:

  • Computational Chemistry
  • Surface Science
  • Molecular Dynamics

Background:

  • Understanding gas-surface interactions is crucial for catalysis and materials science.
  • Accurate potential energy surfaces (PES) are essential for simulating molecular scattering dynamics.
  • Previous studies lacked detailed insights into the stereodynamics of O2 scattering from graphite.

Purpose of the Study:

  • To construct a high-dimensional, accurate atomistic neural network potential energy surface (ANN-PES) for O2-HOPG interactions.
  • To investigate the alignment-dependent scattering dynamics of O2 molecules from a highly oriented pyrolytic graphite (HOPG) surface.
  • To compare simulation results with recent experimental data for validation.

Main Methods:

  • Development of an ANN-PES using the open-source package (aenet).
  • Validation of the ANN-PES through static properties and comparison with ab initio molecular dynamics.
  • Quasi-classical molecular dynamics simulations of O2 scattering with specified initial conditions (200 meV, 22.5° incidence, 110-300 K surface temperature).

Main Results:

  • O2 scattering from HOPG is a direct process with alignment-dependent angular distributions.
  • Perpendicularly aligned O2 molecules lose more translational energy (~20% less) than side-on aligned molecules.
  • Perpendicular initial alignment leads to significant rotational excitation, while parallel alignment shows minimal rotational state change.

Conclusions:

  • The developed ANN-PES accurately describes O2-HOPG interactions and scattering dynamics.
  • Stereodynamics significantly influence energy transfer, confirming the dependence of scattering outcomes on molecular orientation.
  • Simulation results align well with experimental observations regarding angular distributions and alignment dependence.