Issue 6, 2020

Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives

Abstract

As emerging organic contaminants, siloxanes have severe impacts on the environment and human health. Simple linear siloxanes and derivates, trimethylsilanol (TMS), dimethylsilanediol (DMSD), monomethylsilanetriol (MMST), and dimethylsulfone (DMSO2), are four persistent and common problematic compounds (PCs) from the hydroxylation and sulfuration of polydimethylsiloxanes. Herein, through a two-step computational process, namely Grand Canonical Monte Carlo (GCMC) simulations and machine learning (ML), we systematically screened 50 959 hypothetical pure-silica zeolites and identified 230 preeminent zeolites with excellent adsorption performances with all these four linear siloxanes and derivates. This work vividly demonstrates that the collocation of data-driven science and computational chemistry can greatly accelerate materials discovery and help solve the most challenging separation problems in environmental science.

Graphical abstract: Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
29 oct. 2019
Accepted
21 déc. 2019
First published
23 déc. 2019

J. Mater. Chem. A, 2020,8, 3228-3237

Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives

S. Lin, Y. Wang, Y. Zhao, L. R. Pericchi, A. J. Hernández-Maldonado and Z. Chen, J. Mater. Chem. A, 2020, 8, 3228 DOI: 10.1039/C9TA11909D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements