High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites.

ABSTRACT: The materials genome initiative has led to the creation of a large (over a million) database of different classes of nanoporous materials. As the number of hypothetical materials that can, in principle, be experimentally synthesized is infinite, a bottleneck in the use of these databases for the discovery of novel materials is the lack of efficient computational tools to analyze them. Current approaches use brute-force molecular simulations to generate thermodynamic data needed to predict the performance of these materials in different applications, but this approach is limited to the analysis of tens of thousands of structures due to computational intractability. As such, it is conceivable and even likely that the best nanoporous materials for any given application have yet to be discover

SUBMITTER: Lee Y 

PROVIDER: S-EPMC6096454 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature