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Related Concept Videos

Adsorption Isotherms I01:29

Adsorption Isotherms I

Adsorption isotherms are mathematical models that describe how molecules in a gas or liquid phase interact with surfaces. Two of the most common isotherm models are the Langmuir and Freundlich isotherms, which relate to Type I monolayer chemisorption. The Langmuir model is based on four key assumptions:• Adsorption cannot exceed monolayer coverage.• All surface sites are equivalent.• Molecules adsorb only at vacant sites.• There are no interactions between adsorbed molecules.Consider the...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
Adsorption Isotherms II01:25

Adsorption Isotherms II

Brunauer, Emmett, and Teller (BET) introduced a theory in 1938 that modified Langmuir's assumptions to explain multilayer physical adsorption. This theory is applicable to Type II isotherms and provides a more realistic picture of adsorption processes. The BET theory assumes a uniform solid surface with localized adsorption sites, where adsorption at one site doesn't affect adsorption at neighboring sites. This theory also allows for the possibility of additional molecules being adsorbed on top...

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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Published on: April 12, 2019

HiMac: High-Throughput Initialization of Multidentate Adsorption Configurations for Geometry Relaxation and

Yinkai Wu1, Xiyuan Yu1, Cheng Chen1

  • 1State Key Laboratory of Green Chemical Engineering and Industrial Catalysis, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai, 200237, People's Republic of China.

Journal of Chemical Theory and Computation
|June 5, 2026
PubMed
Summary

This study introduces High-Throughput Initialization of Multidentate Adsorption Configurations (HiMac), a novel algorithm for generating accurate initial adsorption configurations. HiMac accelerates the design of heterogeneous catalysts by improving computational efficiency and success rates.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Catalysis

Background:

  • High-throughput computation is crucial for designing heterogeneous catalysts.
  • Accurate initial adsorption configurations are vital for efficient geometry optimization.
  • Existing methods struggle with complex multidentate adsorption and lack generality.

Purpose of the Study:

  • To develop a general algorithm for generating high-quality initial adsorption configurations.
  • To address limitations of current heuristic methods in handling complex adsorption scenarios.
  • To accelerate the rational design of heterogeneous catalysts.

Main Methods:

  • Reformulated configuration generation as a multiobjective optimization problem.
  • Employed forward kinematics to model molecular flexibility.
  • Integrated a statistical learning module for prioritizing favorable sites.
  • Combined molecular flexibility modeling with a parent molecule similarity loss function.

Main Results:

  • HiMac generates high-quality initial configurations for geometry relaxation and transition-state searches.
  • The algorithm demonstrates applicability to arbitrary adsorbate-surface systems.
  • Successfully unified site selection with pose adjustment for multidentate adsorption.

Conclusions:

  • HiMac offers a general and efficient method for initializing adsorption configurations.
  • The algorithm significantly accelerates the rational design of heterogeneous catalysts.
  • Improves the efficiency and success rate of computational catalyst design.