Inverse design of pore wall chemistry to control solute transport and selectivity

Jiao, Sally, University of California, Santa Barbara, https://orcid.org/0000-0003-1729-0414

Katz, Lynn, The University of Texas at Austin

Shell, M. Scott, University of California, Santa Barbara, https://orcid.org/0000-0002-0439-1534

sjiao@ucsb.edu, lynnkatz@mail.utexas.edu, shell@ucsb.edu

Published Aug 28, 2023 on Dryad. https://doi.org/10.25349/D9CG8T

Cite this dataset

Jiao, Sally; Katz, Lynn; Shell, M. Scott (2023). Inverse design of pore wall chemistry to control solute transport and selectivity [Dataset]. Dryad. https://doi.org/10.25349/D9CG8T

Abstract

This dataset accompanies the article "Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity" (https://doi.org/10.1021/acscentsci.2c01011). The article demonstrates that a molecular simulation-coupled genetic algorithm optimization can design chemically patterned nanopores to enhance rejection of small, neutral solutes such as boric acid. This dataset contains data necessary for recreating the figures in the main text and supporting information.

Methods

Refer to the Methods section of https://doi.org/10.1021/acscentsci.2c01011.

Usage notes

Any text editor will open the files (all are CSV files).

Funding

United States Department of Energy, Award: DE-SC0019272, Basic Energy Sciences

National Science Foundation, Award: DGE-1650114, Division of Graduate Education

National Science Foundation, Award: DMR-1720256, Division of Materials Research

National Science Foundation, Award: OAC-1925717, Office of Advanced Cyberinfrastructure