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Title: High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
Abstract

Thermal energy management in metal-organic frameworks (MOFs) is an important, yet often neglected, challenge for many adsorption-based applications such as gas storage and separations. Despite its importance, there is insufficient understanding of the structure-property relationships governing thermal transport in MOFs. To provide a data-driven perspective into these relationships, here we perform large-scale computational screening of thermal conductivitykin MOFs, leveraging classical molecular dynamics simulations and 10,194 hypothetical MOFs created using the ToBaCCo 3.0 code. We found that high thermal conductivity in MOFs is favored by high densities (> 1.0 g cm−3), small pores (< 10 Å), and four-connected metal nodes. We also found that 36 MOFs exhibit ultra-low thermal conductivity (< 0.02 W m−1 K−1), which is primarily due to having extremely large pores (~65 Å). Furthermore, we discovered six hypothetical MOFs with very high thermal conductivity (> 10 W m−1 K−1), the structures of which we describe in additional detail.

 
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Award ID(s):
2118201 1931436 2025013
NSF-PAR ID:
10392214
Author(s) / Creator(s):
; ; ; ; ; ; ;
Publisher / Repository:
Nature Publishing Group
Date Published:
Journal Name:
npj Computational Materials
Volume:
9
Issue:
1
ISSN:
2057-3960
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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