Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.

Burtch, Nicholas C.; Baxter, Samuel J.; Heinen, Jurn; Bird, Ashley; Schneemann, Andreas; Dubbeldam, David; Wilkinson, Angus

doi:10.1002/adfm.201904669

Title: Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks.

Journal Article · 18 September 2019 · Advanced Functional Materials

DOI: https://doi.org/10.1002/adfm.201904669 · OSTI ID:1570249

Burtch, Nicholas C. ^[1]; Baxter, Samuel J. ^[2]; Heinen, Jurn ^[3]; Bird, Ashley ^[1]; Schneemann, Andreas ^[1]; Dubbeldam, David ^[3]; Wilkinson, Angus ^[2]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Georgia Inst. of Technology, Atlanta, GA (United States)
Univ. of Amsterdam, Amsterdam (The Netherlands)

Negative thermal expansion materials are of interest for an array of composite material applications whereby they can compensate for the behavior of a positive thermal expansion matrix. In this work, various design strategies for systematically tuning the coefficient of thermal expansion in a diverse series of metal–organic frameworks (MOFs) are demonstrated. By independently varying the metal, ligand, topology, and guest environment of representative MOFs, a range of negative and positive thermal expansion behaviors are experimentally achieved. Insights into the origin of these behaviors are obtained through an analysis of synchrotron–radiation total scattering and diffraction experiments, as well as complementary molecular simulations. As a result, the implications of these findings on the prospects for MOFs as an emergent negative thermal expansion material class are also discussed.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000; NA0003525; AC02‐06CH11357

OSTI ID:: 1570249

Alternate ID(s):: OSTI ID: 1562723

Report Number(s):: SAND-2019-10809J; 679347; TRN: US2001073

Journal Information:: Advanced Functional Materials, Vol. 29, Issue 48; ISSN 1616-301X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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