Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

@article{Carrer2020CanPS,
  title={Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?},
  author={Manuel Carrer and Tatjana {\vS}krbi{\'c} and Sigbj{\o}rn L{\o}land Bore and Giuseppe Milano and Michele Cascella and Achille Giacometti},
  journal={arXiv: Soft Condensed Matter},
  year={2020}
}
We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dynamics simulations. Unlike conventional surfactants, the molecule under study, proposed in a recent experiment, is formed by a rigid and compact hydrophobic adamantane moiety, and a long and floppy triethylene glycol tail. In water, we report the formation of stable inverted micelles with the adamantane heads grouping… 
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Hamiltonian and alias-free hybrid particle-field molecular dynamics.
TLDR
A new formulation based on filtered densities and a particle-mesh formalism that allows for Hamiltonian dynamics and alias-free force computation is introduced, achieved by introducing a length scale for the particle-field interactions independent of the numerical grid used to represent the density fields, enabling systematic convergence of the forces upon grid refinement.

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