Progress:Jiale

20160829

1. Solve the restart issue in fix command of LAMMPS
2. Simulation
   • Double the data in the figure of SQ development
   • Run 40-ns-trajectory of system without E field
   • Run a second 10 ns in other cases
3. Analysis
   • more data in SQ development
   • validation of sampling
   • validation of COM

20160814

1. Method to calculate the S(Q)
   • Complete and validate the script to calculate from its definition
   • Fix a bug in the script which convert the g(r) to S(Q)
   • The script to calculate g(r) and S(Q) in NPT ensumble
   • Parameters in S(Q) calculation, e.g. bin size, rmax in g(r)...
2. Compare the quantity to characterize the ordering transition
3. More tasks submitted
4. Finish a draft to calculate the charge distribution

20160731

1. Analysis modification
   • Fix the mismatch of Sq between that from rdf and its definition
   • Set a stricter range of slab layer
   • Previous results have been plotted again
2. Script to calculate 3-D Sq
   • k vector generated in spherical polar coordinates
   • k vector generated in spherical common coordinates (Debugging now)
3. S(q) during the ordering transition

20160722

1. RDF and PDF of ios on the interface
2. Calculate the S(q) from the definition
   • Read an code in C, which calculate the S(q) both from the definition and g(r)
   • Complete fortran codes to calculate 1D and 2D S(q) from the definition
   • 1D and 2D contour plot of S(q) in current results.

20160716

1. Learn the theory of g(r) and S(q)
   • The mathematical definition of 2D and 3D g(r) && S(q)
   • Derivation of fourier transformation from g(r) to S(q)
   • Matlab script of Gr2Sq in both 2D and 3D cases
2. Analyze the molecule distribution
   • Mol distribution in z direction
   • 2D RDF of ions at the electrode interface
   • 2D S(q) from the RDF
   • Get a story here
3. Simulation
   • Submmit jobs with different surface charge density around ordering transition point