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 insuf...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.展开更多
基金M.I.and C.E.W.gratefully acknowledge support from the National Science Foundation(NSF),awards CBET-1804011 and OAC-1931436also 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+1 种基金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-2025013H.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.
文摘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.
