Transcript Molecular dynamics simulations of Oxide Glass Structures and

Molecular dynamics simulations of Oxide Glass Structures
and Properties.
Alfonso Pedone
Dipartimento di Scienze Chimiche e Geologiche, Università di Modena e Reggio Emilia, via G. Campi 183,
41125, Modena, Italia
Oxide glasses are of great importance in various technological fields ranging from fiber optic wave
guides, laser optics for initiating fusion reactions, containers for radioactive waste, and biomedical
applications. Advanced techniques such as X-ray absorption fine structure (XAFS), magic angle
spinning NMR (MAS NMR), and neutron diffraction together with molecular dynamics (MD)
simulations have been crucial in the elucidation of the structural features of several glass
compositions. Beyond this, the ability to predict properties such as mechanical strength, elastic
constants, chemical durability, and conductivity, which are of particular interest since they dictate
whether a specific need or application can be met, is becoming an essential tool for glass
manufactures.
In this lecture, I will describe the computational methods, procedures and protocols used for
modelling the structure and to simulate physico-chemical properties such as elastic properties,
stress-strain diagrams, transport and spectroscopic properties of different silica-based glasses
investigated in the recent years in our research group.[1,2]
1. Pedone, A. Journal of Physical Chemistry C, (2009), 113, 20773-20784.
2. Charpentier, T.; Menziani, M. C.; Pedone, A. RSC Advances. 2013, 3 (27), 10550..