8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

Fri 911:10-14:00P1.15Transport properties of tetrahedral, network-formingionic melts: LiF-BeF 2 mixturesShadrack Jabes, 1 Manish Agarwal, 1 and Charusita Chakravarty 11 Indian Institute of Technology-Delhi, MS-629, Department of Chemistry, Indian Instittuteof Technology-Delhi 110016, New Delhi, IndiaLiquid state networks with local tetrahedral order are seen in the molten phases of many halidesand oxides. Examples include one-component systems, such as SiO 2 , BeF 2 , and ZnCl 2 , as wellas binary mixtures, such as Na 2 O-SiO 2 and LiF-BeF 2 . The LiF-BeF 2 system shows interestingvariations in the tetrahedral, networked structure as a function of temperature, pressure andcomposition. We use molecular dynamics simulations of this system with a rigid-ion, potentialmodel to obtain the diffusiviy, viscosity and ionic conductivity over a wide range of state pointsand compositions. The tetrahedral order and the pair correlation contributions to the entropy arecomputed and the validity of the excess entropy scaling relationships for transport properties aswell as the Stokes-Einstein and Nernst-Einstein relationships is examined for such ionic melts.[1] Manish Agarwal and Charusita Chakravarty, Phys. Rev. E 79 030202(R) (2009)[2] Manish Agarwal, Abir Ganguly, and Charusita Chakravarty, J. Phys. Chem. B 113 15284(2009)[3] B. Shadrack Jabes, Manish Agarwal, and Charusita Chakravarty, J. Chem. Sci. (to besubmitted)15