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Adaptive resolution simulations coupling atomistic water to dissipative particle dynamics.

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|September 24, 2017
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This study introduces a hybrid molecular dynamics (MD) and dissipative particle dynamics (DPD) method for simulating fluids. This adaptive resolution scheme (AdResS) enables seamless micro- to mesoscopic simulations, crucial for understanding hydrodynamics.

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Area of Science:

  • Computational physics and chemistry
  • Soft matter physics
  • Fluid dynamics

Background:

  • Multiscale methods are essential for simulating systems with interconnected spatiotemporal scales.
  • Existing hybrid approaches link quantum, atomistic, coarse-grained, and continuum scales.
  • Simulating fluids requires methods that can bridge micro- and mesoscopic descriptions.

Purpose of the Study:

  • To present a novel hybrid coupling of molecular dynamics (MD) and dissipative particle dynamics (DPD) methods.
  • To bridge micro- and mesoscopic descriptions of fluids using an adaptive resolution scheme.
  • To enable simulations where hydrodynamics is a significant factor.

Main Methods:

  • Hybrid coupling of molecular dynamics (MD) and dissipative particle dynamics (DPD).
  • Implementation within the adaptive resolution scheme (AdResS) for linear momentum conservation.
  • Utilizing the SWINGER clustering algorithm for dynamic assembly and disassembly of simulation domains.

Main Results:

  • Demonstrated a seamless coupling between atomistic MD and DPD models.
  • Successfully showcased the methodology for simulating water at ambient conditions.
  • The SWINGER algorithm facilitates dynamic adaptation of simulation resolution.

Conclusions:

  • The developed AdResS framework with SWINGER enables efficient micro/mesoscopic fluid simulations.
  • This approach is suitable for studying phenomena where hydrodynamics is important.
  • The methodology has broad applicability in materials science and life sciences, including phospholipids, polymer melts, and red blood cell behavior.