NCPac (Network Characterization Package)
![](https://i0.wp.com/research.csiro.au/mst/wp-content/uploads/sites/328/2020/11/ncpac1.png?resize=450%2C282&ssl=1)
Characterization of gold nanorod and a perfect icosahedral gold cluster with the appropriate bulk and surface signature cells.
NCPac is an analysis package for the output positional files from molecular dynamics, Monte Carlo and other types of particle based simulations. The package handles both single frame and multiple frame (dynamic) .xyz trajectory files and calculates a host of information including,
- Surface particle locations, packing classification, curvature and output for visualization
- For nanoparticles, statistics on surface layer shape and geometry
- Particle cluster populations and optional filtering (useful for deposition simulations)
- Distribution function such as partial pair correlation (code handles different particle type such as elements), partial bond angle distribution functions
- Partial coordination histograms, bond length statistics, bond type fractions
- Bulk packing classification (FCC, HCP etc), spherical harmonic q6 analysis for ordering analysis, Lindemann Index for dynamical phase state information
- Fractal dimension, signature cell fitting and search
![](https://i0.wp.com/research.csiro.au/mst/wp-content/uploads/sites/328/2020/11/ncpac2.png?resize=450%2C372&ssl=1)
Dynamic packing characterization of the bulk and surface of heated nanorods; red, blue and yellow surface atoms represent (100), (110) and (111) atom environments while the green shows FCC planes which form upon deformation.
Some example collaborative applications includes feature extraction from large nanoparticle datasets for machine learning applications,
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A. Barnard, G. Opletal, Gold Nanoparticle Data Set. CSIRO. Data Collection (2019)
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A. Barnard, G. Opletal, Nickel Nanoparticle Data Set. CSIRO. Data Collection (2020)
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A. Barnard, G. Opletal, Copper Nanoparticle Data Set. CSIRO. Data Collection (2020)
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A. Barnard, G. Opletal, Ruthenium Nanoparticle Data Set. CSIRO. Data Collection (2020)
Surface and bulk packing characterization of laser heated nanorods,
Order parameter analysis of hard sphere systems predicting precursor regions of ordering prior to crystallization,
Analysis of bonding in models of lithium ion battery electrolyte chemistry,
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A. Budi, A. Basile, G. Opletal, A. F. Hollenkamp, A. S. Best, R. J. Rees, A. I. Bhatt, A. P. Mullane, S. P. Rus
Surface and bulk separation and packing classification of an icosahedral nanoparticle
so, Study of the Initial Stage of Solid Electrolyte Interphase Formation upon Chemical Reaction of Lithium Metal and N-Methyl-N-Propyl-Pyrrolidinium-Bis(Fluorosulfonyl)Lmide, J. Phys. Chem. C 116, 19789-19797 (2012)
Analysis of the bonding in aluminium oxide models which are used in Josephson junction construction applicable to quantum computing,
Feature extraction from metallic nanoparticle for machine learning application looking at catalytic application tuning,
This Fortran software is currently under development.
Collaborative interest and beta testing should contact the Principle Developer.
For more information, contact the Principal Developer, Dr George Opletal.