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Soft Pneumatic Robot Modulates Graph Theory Metrics of Brain Network for Hand Rehabilitation After Stroke

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Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation.

Jacob R Boes¹, Osman Mamun¹, Kirsten Winther¹

¹Department of Chemical Engineering , Stanford University , Stanford , California 94305 , United States.

The Journal of Physical Chemistry. A

|February 26, 2019

Summary

This summary is machine-generated.

This study introduces a graph-based method to systematically identify surface structures and adsorbed molecules for catalysis. This approach aids in discovering new, highly effective catalysts through computational screening.

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Area of Science:

Computational materials science
Surface science
Catalysis

Background:

Understanding surface structures and adsorbate interactions is crucial for designing efficient catalysts.
Current methods for enumerating surface structures and adsorbed species can be complex and time-consuming.

Purpose of the Study:

To develop a novel graph-based methodology for systematically enumerating surface structures and their adsorbed chemical species.
To facilitate the generation of 3D structural models for computational analysis.
To enable an informatics-driven approach for high-throughput catalyst discovery.

Main Methods:

Graph-based representation of bulk structures to generate unique representations for slab cleaves.
Extension of graph representations to include catalytically relevant adsorbed molecules.
Geometric procedures for generating 3D initial guesses of enumerated surface-adsorbate structures.

Main Results:

A robust methodology for the graph-based enumeration of diverse surface structures.
Capability to represent a wide range of adsorbed molecules on these surfaces.
Demonstration of generating 3D structural models for computational surface science.

Conclusions:

The presented methodology provides a powerful tool for computational surface science and heterogeneous catalysis.
This technique is essential for advancing informatics approaches in the high-throughput search for novel catalysts.
Enables systematic exploration of chemical adsorption structures on surfaces for catalyst design.