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

作　　者：Meiirbek Islamov Hasan Babaei Ryther Anderson Kutay B.Sezginel Jeffrey R.Long Alan J.H.McGaughey Diego A.Gomez-Gualdron Christopher E.Wilmer 

机构地区：[1]Department of Chemical&Petroleum Engineering,University of Pittsburgh,Pittsburgh,PA 15261,USA [2]Department of Chemistry,University of California,Berkeley,Berkeley,CA 94720,USA [3]Department of Chemical and Biological Engineering,Colorado School of Mines,Golden,CO 80401,USA [4]Department of Chemical and Biomolecular Engineering,University of California,Berkeley,Berkeley,CA 94720,USA [5]Materials Sciences Division,Lawrence Berkeley National Laboratory,Berkeley,CA 94720,USA [6]Department of Mechanical Engineering,Carnegie Mellon University,Pittsburgh,PA 15213,USA [7]Department of Electrical&Computer Engineering,University of Pittsburgh,Pittsburgh,PA 15261,USA

出　　处：《npj Computational Materials》2023年第1期2231-2242,共12页计算材料学（英文）

基　　金：M.I.and C.E.W.gratefully acknowledge support from the National Science Foundation(NSF),awards CBET-1804011 and OAC-1931436;also thank the Center for Research Computing(CRC)at the University of Pittsburgh for providing computational resources.D.A.G-.G.acknowledges funding from the Institute from Data-Driven Dynamical Design(ID4)funded through NSF grant OAC-2118201;also thanks access to the Mio supercomputer at Colorado School of Mines.A.J.H.M acknowledges funding from the National Science Foundation(NSF),award DMR-2025013;H.B.and J.R.L.gratefully acknowledge support from the Hydrogen Materials-Advanced Research Consortium(HyMARC),established as part of the Energy Materials Network under the U.S.Department of Energy,Office of Energy Efficiency and Renewable Energy,under Contract No.DE-AC02-05CH11231.

摘　　要：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 conductivity k in 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(<10Å),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(~65Å).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.

关 键 词：CONDUCTIVITY THERMAL pores 

分 类 号：O64[理学—物理化学]