Radial and Angular Standard Deviations

This is the starting consideration of the present approach that is combined with Molecular Dynamics simulations. Having generated the atomic scale configurations at different thermodynamic conditions from MD, we then apply a structural analysis in relation to rigidity theory as discussed in the following. Before, one needs to set up the simulation scheme. 

Oxides (Si02, Ge02 and NS2) have been simulated on much larger systems (800-3000 atoms) from MD simulations using a classical Born-Mayer force field of the form  

In real space, we represent structural correlations for, again, a selected number of compounds (Fig. 11.4) such as As2Sc3 and GeSc2, and the positive conclusions holding for the reciprocal space ar still valid for the total pair correlation functions g(r) (Fig. 11.4c). In panel a), the simulation result for GeSc2 can be directly compared to measurements from isotopic substituted neutron diffraction [95], and these show a very good agreement. For all pairs (Ge-Ge, Ge-Se and Se-Se), most features 

Dynamics and transport In the liquid state, we first compute the mean-square 

For the largest system (NS2), the computation of viscosity can be performed by using the Green-Kubo (GK) formalism [108] which is based on the calculation of the stress tensor auto-correlation function, given by  

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