The results of MD-like simulations of the self-assembly of 20 000 nanoparticles

Published: 17 February 2023| Version 1 | DOI: 10.17632/6f5g4df4kh.1
Gennadiy Derkachov,


The dataset contains the results of an MD-like simulation of the aggregation of 20,000 nanoparticles using codes that we published on GitHub: . Interactions between nanoparticles were modelled by means of Lennard-Jones and Coulomb interactions. Nanoparticles were represented as solid spheres with the radius of 500 nm, which were initially randomly distributed in a spherical volume with a radius of 30 µm. The results of the simulations are visualised in the movies. The temporal evolutions of the positions of nanoparticles are stored in the corresponding * bin files. The data contained in such file makes it possible to determine in post-processing further characteristics of the emerging microaggregate, such as the evolution of the fractal dimension, the radial distribution function(s), the state of the surface of the evaporating microdroplet, etc. The corresponding Matlab scripts can be found in the git repositories at: . The initial parameters of the simulation, as well as the description of the particle features, can be found in '*_run_Parameters.txt' file. There are 3 folders - subsets of data: Lennard_Jones_No_Charge_2x10000 : L-J interaction only, Lennard_Jones_TwoType_Charge_q1_p1_q2_m1_2x10000 : L-J + Coulomb interaction: half of the nanoparticles, randomply selected were charged positively, while the other half - negatively with the same value of the charge Lennard_Jones_TwoType_Charge_q1_p5_q2_m5_LJ_555_2x10000 : similar as 2, but Coulomb interaction 10 times stronger in relation to L-J As an example of the results obtained in post-processing, the simulation: Lennard_Jones_TwoType_Charge_q1_p5_q2_m5_LJ_555_2x10000 is augmented with the evolution of the fractal dimension, of radial distribution function calculated with the classical approach as well as of the radial distribution function calculated from the centre of the aggregate. The results are visualised in the corresponding figures: Df_Lennard_Jones_TwoType_Charge_q1_p5_q2_m5_LJ_555_2x10000.png - Time evolution of fractal dimension; RDF_Lennard_Jones_TwoType_Charge_q1_p5_q2_m5_LJ_555_2x10000.png - radial distribution function calculated in classical approach; RDF4Shpere_Lennard_Jones_TwoType_Charge_q1_p5_q2_m5_LJ_555_2x10000.png - radial distribution function calculated from the center of the aggregate.



Polska Akademia Nauk Instytut Fizyki, Politechnika Warszawska


Physics, Nanocomposites, Self-Assembly Nanofabrication, Numerical Modeling


Narodowe Centrum Nauki