• DOI:10.1103/PhysRevE.94.021302
• Corpus ID: 16327483

Simulating confined particles with a flat density profile.

@article{Korolkovas2016SimulatingCP,
  title={Simulating confined particles with a flat density profile.},
  author={Airidas Korolkovas},
  journal={Physical review. E},
  year={2016},
  volume={94 2-1},
  pages={
          021302
        }
}

• Airidas Korolkovas
• Published 1 November 2016
• Physics
• Physical review. E

Particle simulations confined by sharp walls usually develop an oscillatory density profile. For some applications, most notably soft matter liquids, this behavior is often unrealistic and one expects a monotonic density climb instead. To reconcile simulations with experiments, we propose mirror-and-shift boundary conditions where each interface is mapped to a distant part of itself. The main result is that the particle density increases almost monotonically from zero to bulk, over a short distance of about one particle diameter. The method is applied to simulate a polymer brush in explicit solvent, grafted on a flat silicon substrate. The simulated density profile agrees favorably with neutron reflectometry measurements and self-consistent field theory results.