%A Thi Thanh Ha, Nguyen %A Quan, Phan %A Van Hong, Tran %A Van Vinh, Le %D 2018 %T Molecular Dynamic Simulation of Large Model of Silica Liquid %K %X Abstract : We perform a molecular dynamics simulation to study the microstructure and dynamical properties in large silica model at liquid state. The models consisting of 19998 atoms were constructed under a wide range of pressure (0-20 GPa) and at 3500K temperature. Structural characteristics were clarified through the pair radial distribution function (PRDF), the distribution of SiO x coordination units and network structure. The result shows that these liquids consist of identical units SiO 4 , SiO 5 and SiO 6 and have common partial O―Si―O angle distribution. Furthermore, the major change in the diffusion mechanism under pressure is also considered and discussed.  Keywords: Molecular dynamics , structure, coordination units, diffusion, network structure. References [1] Gergely Molnár, Patrick Ganster, Anne Tanguy, Physical review E 95, 043001 (2017) [2] M. M. Smedskjaer,Frontier Mater, 1(23),1,(2014) [3] B. Hehlen and D. R. Neuville. J Phys Chem B. 119 (10), 4093,( 2015) [4] T. Kawasaki, H. Tanaka, J. Phys.: Condens. Matter 22, 232102 (2010). [5] G. Calas, L. Galoisy, L. Cormier, G. Ferlat, G. Lelong,Procedia Materials Science 7, 23 (2014) [6] J. Badro, D. M. Teter, R. T. Downs, P. Gillet, R. J. Hemley, and J.L. Barrat, Phys. Rev. B 56, 5797 (1997) [7] C. Weigel, L. Cormier, G. Calas, L. Galoisy, D.T. Bowron, Phys. Rev. B 78, 064202 (2008) [8] H. Jabraoui, Y.Vaills, A. Hasnaoui, M. Badawi and S. Ouaskit, J. Phys. Chem. B 120, 13193 (2016). [9] T. K. Bechgaard eltal., J. Non-Cryst. Solids 441, 49 (2016) [10] S. K. Baggain, D. B. Ghosh, B. B. Karki, Phys. Chem. Min. 42, 393 (2015). [11] A. W.Cooper, P. Harrowell, and H. Fynewever, Phys. Rev. Lett 93, 135701 (2004). [12] J.R. Allwardt, J.F. Stebbins, B.C. Schmidt, D.J. Frost, A.C. Withers, M.M. Hirschmann, Am. Mineral. 90, 1218 (2005) [13] M. Bauchy, M. Micoulaut, Physical review B 83, 184118 (2011) [14] H. Jabraoui, E.M. Achhal, A. Hasnaoui, J.-L. Garden,Y.Vaills, S. Ouaskit, J.Non-Cryst-Solid 448,16(2016) [15] S.K. Lee, G.D. Cody, Y. Fei, B.O. Mysen, Chem. Geol. 229,162 (2006). [16] I. Jackson, Phys. Earth Planet. Inter. 1, 218 (1976) [17] B.T. Poe etal., Science 276, 1245 (1997) [18] M. Scott Shell, G.D.Pablo , Z.P. Athanassios, Phys. Rev.E 66, 011202 (2002) [19] D.I. Grimley, A.C. Wright, R.N. Sinclair, J. Non-Cryst. Solids 119, 49 (1990). [20] Mozzi R L and Warren B E, J. Appl. Crystallogr. 2 164 (1969) [21] Bauchy M, J Chem Phys. 141, 024507 (2014) [22] T. Morishita, Phys. Rev. E 72, 021201 (2005) [23] P.K. Hung, N.T.T. Ha, N.V. Hong, J. Non-Cryst. Solids 358, 1649 (2012) %U https://js.vnu.edu.vn/MaP/article/view/4295 %J VNU Journal of Science: Mathematics - Physics %0 Journal Article %R 10.25073/2588-1124/vnumap.4295 %V 34 %N 4 %@ 2588-1124 %8 2018-12-17