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

Response Surface Methodology01:16

Response Surface Methodology

746
Response Surface Methodology (RSM) is a collection of statistical and mathematical techniques used to develop, improve, and optimize processes. It is particularly valuable when many input variables or factors potentially influence a response variable.
The process of RSM involves several key steps:
746
Scaling01:26

Scaling

625
In designing and analyzing filters, resonant circuits, or circuit analysis at large, working with standard element values like 1 ohm, 1 henry, or 1 farad can be convenient before scaling these values to more realistic figures. This approach is widely utilized by not employing realistic element values in numerous examples and problems; it simplifies mastering circuit analysis through convenient component values. The complexity of calculations is thereby reduced, with the understanding that...
625
Reaction Quotient02:35

Reaction Quotient

54.3K
The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
54.3K
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

26
The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...
26
Multimachine Stability01:25

Multimachine Stability

596
Multimachine stability analysis is crucial for understanding the dynamics and stability of power systems with multiple synchronous machines. The objective is to solve the swing equations for a network of M machines connected to an N-bus power system.
In analyzing the system, the nodal equations represent the relationship between bus voltages, machine voltages, and machine currents. The nodal equation is given by:
596
Cycloaddition Reactions: MO Requirements for Thermal Activation01:16

Cycloaddition Reactions: MO Requirements for Thermal Activation

4.9K
Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
4.9K

You might also read

Related Articles

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

Sort by
Same author

Spiers Memorial Lecture: Spin-mediated promotion of magnetic metal catalysts.

Faraday discussions·2026
Same author

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

Nature computational science·2026
Same author

Fluctuation-Mediated Model for Hydrogen-Inhibited N<sub>2</sub> Dissociation on Iron─Implications for Ambient Ammonia Electrosynthesis.

The journal of physical chemistry letters·2026
Same author

Open gas-cell transmission electron microscopy at 0.5 Å information limit.

Ultramicroscopy·2026
Same author

Open Molecular Crystals 2025 (OMC25) dataset and models.

Scientific data·2026
Same author

Real-space Hubbard-corrected density functional theory.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Mar 6, 2026

Reservoir Condition Pore-scale Imaging of Multiple Fluid Phases Using X-ray Microtomography
08:02

Reservoir Condition Pore-scale Imaging of Multiple Fluid Phases Using X-ray Microtomography

Published on: February 25, 2015

13.1K

To address surface reaction network complexity using scaling relations machine learning and DFT calculations.

Zachary W Ulissi1, Andrew J Medford2, Thomas Bligaard3

  • 1SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA.

Nature Communications
|March 7, 2017
PubMed
Summary

This study introduces a novel framework for optimizing complex catalytic reactions under uncertainty. It uses machine learning surrogate models to efficiently identify key reaction steps, accelerating the discovery of catalytic mechanisms.

More Related Videos

Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ
08:59

Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ

Published on: December 16, 2019

8.8K
High-resolution Spatiotemporal Analysis of Receptor Dynamics by Single-molecule Fluorescence Microscopy
15:13

High-resolution Spatiotemporal Analysis of Receptor Dynamics by Single-molecule Fluorescence Microscopy

Published on: July 25, 2014

11.9K

Related Experiment Videos

Last Updated: Mar 6, 2026

Reservoir Condition Pore-scale Imaging of Multiple Fluid Phases Using X-ray Microtomography
08:02

Reservoir Condition Pore-scale Imaging of Multiple Fluid Phases Using X-ray Microtomography

Published on: February 25, 2015

13.1K
Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ
08:59

Determination of Aggregate Surface Morphology at the Interfacial Transition Zone ITZ

Published on: December 16, 2019

8.8K
High-resolution Spatiotemporal Analysis of Receptor Dynamics by Single-molecule Fluorescence Microscopy
15:13

High-resolution Spatiotemporal Analysis of Receptor Dynamics by Single-molecule Fluorescence Microscopy

Published on: July 25, 2014

11.9K

Area of Science:

  • Chemical Engineering
  • Computational Chemistry
  • Materials Science

Background:

  • Heterogeneous catalysis reaction networks, particularly those involving hydrocarbons, are exceptionally complex, featuring thousands of species and reactions.
  • Accurately modeling these networks is crucial for catalyst design and process optimization but is computationally intensive.

Purpose of the Study:

  • To develop a framework for optimization under uncertainty in complex heterogeneous catalysis reaction networks.
  • To efficiently identify the most probable reaction mechanisms using surrogate models trained on-the-fly.

Main Methods:

  • A surrogate model is constructed using Gaussian processes trained on adsorption energies derived from group additivity fingerprints and transition-state scaling relations.
  • A classifier is employed to determine the rate-limiting step, guiding the iterative calculation of crucial reaction steps via electronic structure theory.
  • The framework is applied to the syngas reaction on rhodium(111) to identify the reaction mechanism.

Main Results:

  • The study successfully identified the most likely reaction mechanism for syngas conversion on rhodium(111).
  • Uncertainty propagation throughout the process provides a likelihood of mechanism completeness, even with partial network data and DFT uncertainties.

Conclusions:

  • The developed framework offers an efficient approach to navigate complex reaction networks in heterogeneous catalysis.
  • This method aids in understanding reaction mechanisms and assessing their completeness under uncertainty, facilitating catalyst development.