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  4. Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution
 
research article

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Ongari, Daniele  
•
Talirz, Leopold  
•
Smit, Berend  
November 25, 2020
Acs Central Science

Finding the best material for a specific application is the ultimate goal of materials discovery. However, there is also the reverse problem: when experimental groups discover a new material, they would like to know all the possible applications this material would be promising for. Computational modeling can aim to fulfill this expectation, thanks to the sustained growth of computing power and the collective engagement of the scientific community in developing more efficient and accurate workflows for predicting materials' performances. We discuss the impact that reproducibility and automation of the modeling protocols have on the field of gas adsorption in nanoporous crystals. We envision a platform that combines these tools and enables effective matching between promising materials and industrial applications.

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Type
research article
DOI
10.1021/acscentsci.0c00988
Web of Science ID

WOS:000595546000008

Author(s)
Ongari, Daniele  
•
Talirz, Leopold  
•
Smit, Berend  
Date Issued

2020-11-25

Publisher

AMER CHEMICAL SOC

Published in
Acs Central Science
Volume

6

Issue

11

Start page

1890

End page

1900

Subjects

Chemistry, Multidisciplinary

•

Chemistry

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSMO  
THEOS  
Available on Infoscience
March 26, 2021
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/176285
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