Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica
作者： Jürgen Horbach , Claus Mischler , Kurt Binder , Walter Kob
DOI: 10.1007/978-94-010-0341-4_1
关键词:
摘要: We show to what extent molecular dynamics simulations (MD) can explore struc-tural and dynamic properties of atomic systems whereby the system under consideration is amorphous silica (SiO2). Two studies are presented: (i) a large scale simulation dynam-ics SiO2 melt (ii) investigation free surfaces where mixture classical MD Car-Parrinello used.
springer.com
sci-hub.st 参考文章(21)
J. Horbach, W. Kob, K. Binder, High frequency sound and the boson peak in amorphous silica European Physical Journal B. ,vol. 19, pp. 531- 543 ,(2001) , 10.1007/S100510170299
R. G. Palmer, Relaxation in complex systems LNP. ,vol. 275, pp. 275- 286 ,(1987) , 10.1007/BFB0057523
Keith James Laidler, Samuel Glasstone, Henry Eyring, The theory of rate processes : the kinetics of chemical reactions, viscosity, diffusion and electrochemical phenomena McGraw-Hill. ,(1941)
Jürgen Horbach, Walter Kob, Static and dynamic properties of a viscous silica melt Physical Review B. ,vol. 60, pp. 3169- 3181 ,(1999) , 10.1103/PHYSREVB.60.3169
Jürgen Horbach, Walter Kob, Kurt Binder, C. Austen Angell, Finite size effects in simulations of glass dynamics. Physical Review E. ,vol. 54, ,(1996) , 10.1103/PHYSREVE.54.R5897
D.L. Price, J.M. Carpenter, Scattering function of vitreous silica Journal of Non-crystalline Solids. ,vol. 92, pp. 153- 174 ,(1987) , 10.1016/S0022-3093(87)80366-6
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
Norman Troullier, José Luís Martins, Efficient pseudopotentials for plane-wave calculations Physical Review B. ,vol. 43, pp. 1993- 2006 ,(1991) , 10.1103/PHYSREVB.43.1993
R. Car, M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory Physical Review Letters. ,vol. 55, pp. 2471- 2474 ,(1985) , 10.1103/PHYSREVLETT.55.2471
W Gotze, L Sjogren, Relaxation processes in supercooled liquids Reports on Progress in Physics. ,vol. 55, pp. 241- 376 ,(1992) , 10.1088/0034-4885/55/3/001