**************** The 5th., Lab Seminar ****************************

Date: Thu, July 3, 2008  PM 2:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yusuke Ohta

Title: Thermal Conductivity of Metal-Organic Framework 5 (MOF-5):
Part I. Molecular Dynamics Simulations
Huang, B.L.; McGaughey, A.J.H.; Kaviany, M.,
International Journal of Heat and Mass Transfer, 2007, 50, 393.

Abstract:
 The thermal conductivity of MOF-5, a metal-organic 
framework crystal with a phenylene bridge, is 
predicted between temperatures of 200K and 400K 
using molecular dynamics (MD) simulations.   
The simulations are performed using interatomic 
potentials obtained using ab initio calculations 
and experimental results.   The MD predicted 
thermal conductivity of MOF-5 is low for a crystal, 
0.31W/mK at a temperature of 300K, and its 
temperature dependence is different from 
many crystals.

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