TY - JOUR
T1 - Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications
T2 - The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm
AU - Wilson, Steven A.
AU - Muhich, Christopher L.
N1 - Funding Information:
This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship under Award Number DE-SC0022158. Additionally, this material is based upon work supported by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE) under the Solar Energy Technologies Office Award Number DE-EE0008991. Disclaimer: This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
Publisher Copyright:
© 2022
PY - 2022/10
Y1 - 2022/10
N2 - High through-put computation (HTC) of material properties requires databases or code to generate candidate structures. The complexity of interfaces has stymied the creation of code to generally build candidate sorption geometries, which is required for studying surface, and porous material chemistry. The Automatic Surface Adsorbate Structure Provider (ASAP) constructs candidate atomic structures for any ad/absorbent-ad/absorbate pair. ASAP identifies all unique sites in/on the sorbent, places the binding atom of the sorbate at open sites in unique atom's coordination shell, and rotates the sorbate to minimize steric overlap. It only requires the geometric structure of the solid and sorbate, the bonding atom, a bonding distance, and a minimum inter-atomic distance. Thus, ASAP is a new tool that removes the need for researchers to rigorously identify and create the unique absorbate sites by hand and accelerates HTC investigations of surface, intra-pore, and interstitial chemistry and physics.
AB - High through-put computation (HTC) of material properties requires databases or code to generate candidate structures. The complexity of interfaces has stymied the creation of code to generally build candidate sorption geometries, which is required for studying surface, and porous material chemistry. The Automatic Surface Adsorbate Structure Provider (ASAP) constructs candidate atomic structures for any ad/absorbent-ad/absorbate pair. ASAP identifies all unique sites in/on the sorbent, places the binding atom of the sorbate at open sites in unique atom's coordination shell, and rotates the sorbate to minimize steric overlap. It only requires the geometric structure of the solid and sorbate, the bonding atom, a bonding distance, and a minimum inter-atomic distance. Thus, ASAP is a new tool that removes the need for researchers to rigorously identify and create the unique absorbate sites by hand and accelerates HTC investigations of surface, intra-pore, and interstitial chemistry and physics.
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U2 - 10.1016/j.comptc.2022.113830
DO - 10.1016/j.comptc.2022.113830
M3 - Article
AN - SCOPUS:85136128941
SN - 2210-271X
VL - 1216
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113830
ER -