From Brownian dynamics to Poisson-Nernst-Planck equations: multi-resolution simulations of ions
Abstrak
Starting with a microscopic (individual-based) Brownian dynamics model of charged particles (ions), its macroscopic description is derived as a system of partial differential equations that govern the evolution of ion concentrations in space and time. The macroscopic equations are obtained in the form of the Poisson-Nernst-Planck system. A multi-resolution method for simulating charged particles is then developed, combining the detailed Brownian dynamics model in a part of the computational domain with coarser macroscopic equations in the remainder. The strengths, limitations, and applicability of microscopic, macroscopic, and multi-resolution simulation approaches are demonstrated through an illustrative model comprising a system of Na$^+$ and Cl$^-$ ions.
Topik & Kata Kunci
Penulis (2)
Jinyuan Zhang
Radek Erban
Akses Cepat
- Tahun Terbit
- 2025
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓