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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Tuning Thermal Conductivity of Metal-Organic–Frameworks
Author(s) Luping Han, Wenxi Huang, Agnieszka Truszkowska, P. Alex Greaney
On-Site Speaker (Planned) Luping Han
Abstract Scope Metal-organic framework materials (MOFs) are nanoporous materials with amazing potential for application in vehicular hydrogen storage systems. However, the poor thermal conductivity of the adsorption bed (MOFs) in the systems limits their gas storage utility. Central to the performance of the MOF is its ability to withdraw heat from the absorbed working gas. Our research is to understand the fundamental processes of heat transport both within MOF-5 and across interfaces between grains of MOF-5. Here we show that intercalating a gas into the framework of MOF-5 can produce a more than 25-fold increase in the MOF’s thermal conductivity, although the gas itself is condensed on the framework and carries little heat. Analysis of the MOF’s vibrational spectrum shows that the intercalated gas adds vibrational coupling in the framework. These result suggest exciting mechanisms for externally tuning thermal conductivity in these materials. Acknowledgments: NSF, ACS PRF and XSEDE.
Proceedings Inclusion? Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Ab Initio Calculations of Carrier Radiative Lifetimes
Accelerated Discovery of Novel Low-thermal-conductivity Crystals by First-principles Data-driven Approach
Design of Heteroepitaxialy Grown Quantum Dots Under External Force Fields
Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
Energy Landscape of Point Defects in Body-centered-cubic Metals
First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials
Monte Carlo Modeling of Phonon Transport in Nanostructures
Optimizing Materials for Solar Energy Conversion: In Search for Descriptors
Structure Prediction in Novel Energy Materials Design
Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
Tuning Thermal Conductivity of Metal-Organic–Frameworks
Visual Search Strategies for Thermoelectrics

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