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Simulation of neutrons and X-rays scattering

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An alternative way to analyze the results of molecular dynamics simulations is to compute the static neutrons and X-rays structure factors S(q). 
S(q) allows to study the organization of the particles in the material and can be directly compared to neutrons and X-rays scattering experiments.

Thereafter you will find the theoretical elements that will help you to understand theses techniques, and to obtain an overview of the formalisms implemented in the R.I.N.G.S. code.


Last Updated on Monday, 23 June 2014 05:01

Ring statistics

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The analysis of topological networks (liquid, crystalline or amorphous systems) is often based on the part of the structural information which can be represented in the graph theory using nodes for the atoms and links for the bonds. The absence or the existence of a link between two nodes is determined by the analysis of the total and partial radial distribution functions of the system.

In such a network a series of nodes and links connected sequentially without overlap is called a path. Following this definition a ring is therefore simply a closed path.

If we study thoroughly a specific node of this network we see that this node can be involved in numerous rings.
Each of these rings is characterized by its size and can be classified based upon the relations between the nodes and the links which constitute it.

Last Updated on Wednesday, 10 November 2010 11:20

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