R.I.N.G.S. Rigorous Investigation of Networks Generated using Simulations

Using the R.I.N.G.S. code you can compute:

• Radial distribution functions
• Simulated neutron and X-rays structure factors
• Mean Square Displacement
• Bond angles and dihedral angles distribution
• Bond properties
• Structural environments distribution
• Voids distribution
• Very detailed ring statistics analysis
• Various inputs files for 3D visualization using OpenDX

More details on the calculations that you can perform using the R.I.N.G.S. code are given bellow:

• Radial Distribution Functions RDF
  
  • Total RDF: g(r) and G(r)
  • Partial RDFs: g_αβ(r) and G_αβ(r)
  • Bhatia-Thornton RDFs [a]

• Simulated neutron and X-rays structure factors ^*
  
  • Neutron and X-rays weighted distribution functions
    
    • Differential correlation function D(r)
    • G(r) = D(r)/<b²>
    • The total correlation function T(r)
    • The radial distribution function g(r)
  • Total S(q)
  • Partials S(q)
    • Faber-Ziman [b] partials S(q)
    • Ashcroft-Langreth [c, d, e] partials S(q)
    • Bhatia-Thornton [f] partials S(q)

^* Computations can be performed either using the fast Fourier transform of the RDFs or by computing the correlations between the atomic positions and a sampling of vectors from the reciprocal space.

• Mean Square Displacement MSD ^**
  
  • Atomic species MSD
  • Directional MSD (x, y, z, xy, xz, yz)
  • Drift of the center of mass
  • Diffusion constant
  • MSD for each single atom

^** Computations can be performed either with or without applying a self-correlation on the results.

• Bond angles and dihedral angles distribution

• Bond properties

• Structural environments distribution

• Voids distribution

• Very detailed ring statistics analysis
  • Choice of the chemical species used to initiate the search
    • All atoms can be used
    • Only the species of highest coordination can be used (network forming nodes)
    • Only the species of lowest coordination can be used (network modificating nodes)
  • Choice to look only for ABAB rings
    • Homopolar bonds are ignored when creating the nearest neighbors table
    • Allows to look for primitive ABAB rings
    • Allow to look for ABAB rings in systems with more than 2 chemical species
  • Choice on the nature of the rings to look for:
    • Search for all closed paths in the box
    • Search for King's shortest paths rings [g, h] either with or without homopolar bond(s)
    • Search for Guttman's shortest paths rings [i] either with or without homopolar bond(s)
    • Search for primitive rings [j, k, l].
    • Search for strong rings [k].
  • Advanced use of the results of the ring statistics:
    • Analysis of the "trajectories" of the barycenters of the rings using the OpenDX visualization software
    • Evaluation of standard properties for atoms involved in rings:
      • Inter-atomic distances in rings with n nodes
      • Bond angles in rings with n nodes
      • Coordination numbers in rings with n nodes
      • "Vis-a-vis" distances in rings with n nodes
      • Chemical composition of the rings
    • Advanced properties of the barycenters of the rings:
      
      • Radial distribution function of the barycenters of rings with n nodes
      • Neutron structure factor of the barycenters of rings with n nodes ^***
    • Advanced properties of the atoms involved in rings:
      • Neutron structure factor of particles at the origin of rings with n nodes ^****
      • Neutron structure factor of all particles involved in rings with n nodes ^****
    • Average neutron structure factors of a ring with n nodes ^****

^*** Computations can be performed using the Faber-Ziman [b], as well as the Ashcroft-Langreth [c, d, e] formalisms.
^**** Computations can be performed using the Faber-Ziman [b], the Ashcroft-Langreth [c, d, e] as well as the Bhatia-Thornton [f] formalisms.

• Various inputs files for 3D visualization using OpenDX
  • Choice of the color map to be used in OpenDX (Atomic mass, radius, connectivity factor [m] and others ...)
  • Possibility to add the results of the voids distribution analysis to the visualization interface
  • Possibility to add the coordination tetrahedras to the visualization interface
  • Visualization of the trajectories of the particles of highest Mean Square Displacement

• Several chemical standard properties are outputted in a global output file:
  • Resume of the calculation(s) performed
  • Direct and reciprocal lattice parameters
  • Number density and real density
  • Empirical formula

=> More informations on the radial distribution functions

=> More informations on the simulation of neutrons scattering

=> More informations on ring statistics in the R.I.N.G.S. code

=> More informations on ring statistics

=> More informations on the mean square displacement