A smooth dissipative particle dynamics method for domains with arbitrary-geometry solid boundaries

A smooth dissipative particle dynamics method with dynamic virtual particle allocation (SDPD-DV) for modeling and simulation of mesoscopic fluids in wall-bounded domains is presented. The physical domain in SDPD-DV may contain external and internal solid boundaries of arbitrary geometries, periodic inlets and outlets, and the fluid region. The SDPD-DV method is realized with fluid particles, boundary particles, and dynamically allocated virtual particles. The internal or external solid boundaries of the domain can be of arbitrary geometry and are discretized with a surface grid. These boundaries are represented by boundary particles with assigned properties. The fluid domain is discretized with fluid particles of constant mass and variable volume. Conservative and dissipative force models due to virtual particles exerted on a fluid particle in the proximity of a solid boundary supplement the original SDPD formulation. The dynamic virtual particle allocation approach provides the density and the forces due to virtual particles. The integration of the SDPD equations is accomplished with a velocity-Verlet algorithm for the momentum and a Runge–Kutta for the entropy equation. The velocity integrator is supplemented by a bounce-forward algorithm in cases where the virtual particle force model is not able to prevent particle penetration. For the incompressible isothermal systems considered in this work, the pressure of a fluid particle is obtained by an artificial compressibility formulation for liquids and the ideal gas law for gases. The self-diffusion coefficient is obtained by an implementation of the generalized Einstein and the Green–Kubo relations. Field properties are obtained by sampling SDPD-DV outputs on a post-processing grid that allows harnessing the particle information on desired spatiotemporal scales. The SDPD-DV method is verified and validated with simulations in bounded and periodic domains that cover the hydrodynamic and mesoscopic regimes for isothermal systems. Verification of the SDPD-DV is achieved with simulations of transient, Poiseuille and Couette isothermal flow of liquid water between plates with heights of 10−5 m and 10−3 m. The velocity profiles from the SDPD-DV simulations are in very good agreement with analytical estimates and the field density fluctuation near solid boundaries is shown to be below 5%. Verification of SDPD-DV applied to domains with internal curved solid boundaries is accomplished with the simulation of a body