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DTSTAMP:20210916T132456Z
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DTSTART;TZID=Europe/Stockholm:20210706T173000
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UID:submissions.pasc-conference.org_PASC21_sess182_post154@linklings.com
SUMMARY:P28 - Using AiiDA for Gas Adsorption: Open Source, Reproducibility
  & Automation
DESCRIPTION:Poster\n\nP28 - Using AiiDA for Gas Adsorption: Open Source, R
 eproducibility & Automation\n\nOngari, Yakutovich, Talirz, Smit\n\nThe
  challenge of performing gas adsorption and separation using nanoporous ma
 terials can be seen as a purely combinatorial problem. On the one hand we 
 have tens of industrially important applications, ranging from carbon capt
 ure to noble gasses separation. On the other hand we have thousands of new
  nanoporous crystals that are synthesized and reported every year (e.g. ze
 olites, MOFs, COFs, ...). In this context, computational molecular simulat
 ion is the only tool that allows to asses quantitatively the performance o
 f each nanoporous framework for each application with the twofold aim of u
 nderstanding the structure/properties relationships and find the best mate
 rial for any specific application. Therefore, several new challenges arise
 : (1) choosing, uniformly, reasonable and robust parameters for the calcul
 ations, so that results from different materials/applications can be compa
 red, (2) tracking the provenance of the inputs/output to make every calcul
 ation 100% reproducible, (3) connecting together different programs, e.g, 
 for DFT, MD, MC, and in-house codes, (4) building robust workflows to auto
 mate common routines. To address these key issues we employ the Automated 
 Interactive Infrastructure and Database for Computational Science (AiiDA),
  a python-based platform providing a common language for automating, shari
 ng, updating and expanding the investigation of gas adsorption in nanoporo
 us materials.
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