dispersion of 64 hydrophobic NPs in the ionic liquid 1-butyl-3-methyl-imidazolium tetrafluoroborate, [BMIM][BF4] using the Martini 3.0 coarse grained force field and the Gromacs package.

Input files and final structure (confout.gro) for the simulation of the dispersion of 64 hydrophobic NPs in the ionic liquid 1-butyl-3-methyl-imidazolium tetrafluoroborate, [BMIM][BF4] using the Martini 3.0 coarse grained force field and the Gromacs package.

Author: 
  Kalil Bernardino
  Chemistry Department
  Universidade Federal de São Carlos
  São Carlos, SP, Brazil

The results from this simulation are described in:
 Bernardino, K. How Domain Segregation in Ionic Liquids Stabilizes Nanoparticles and Establishes Long-Range Ordering─A Computational Study. ACS Nano 2024, 18 (31), 20389–20400. https://doi.org/10.1021/acsnano.4c04581.

Please, read and cite this reference if you use those files.

Acknowledgements:
The author is in debt with CAPES (Coordenação de Aperfeiçoamento de Pessoal de Nível Superior) and FAPESP (Fundação de Amparo à Pesquisa do Estado de São Paulo) for the financial support (grant number 2023/09350-6) and the “Laboratório Nacional de Computação Científica (LNCC/ MCTI, Brazil)” for the use of the supercomputer SDumont (https://sdumont.lncc.br).