Toward Automated Tools for Characterization of Molecular Porosity

García, Ismael Gómez; Bernabei, Marco; Haranczyk, Maciej

doi:10.1021/acs.jctc.8b00764

Title: Toward Automated Tools for Characterization of Molecular Porosity

Journal Article · 05 December 2018 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b00764 · OSTI ID:1543630

García, Ismael Gómez ^[1]; Bernabei, Marco ^[2];

^[3]

IMDEA Materials Inst., Madrid (Spain); Univ. Carlos III de Madrid, Avda, Leganés, Madrid (Spain)
IMDEA Materials Inst., Madrid (Spain)
IMDEA Materials Inst., Madrid (Spain); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

The emerging advanced porous materials, e.g. extended framework materials and porous molecular materials, offer an unprecedented level of control of their structure and function. The enormous possibilities for tuning these materials by changing their building blocks mean that, in principle, optimally performing materials for a variety of applications can be systematically designed. However, the process of finding a set of optimal structures for a given application requires computational high-throughput tools to analyze and sieve through many candidate materials. In particular, in the case of porous molecular materials, the analysis and selection of a molecule is one of the key aspects as the structure of the molecule determines the structure of the resulting material, and very often the porosity of the molecule significantly contributes to the porous properties of the resulting material. In this work, we introduce definitions and algorithms to characterize porosity at the molecular level, along with a software implementation of these algorithms. We demonstrate applications of the software tool in the discovery and characterization of porous molecules among ca. 94 million molecules currently enlisted in the PubChem database.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543630

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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