Hydrodynamic and transport behavior of solid nanoparticles simulated with dissipative particle dynamics

• Published in: Advances in natural sciences. Nanoscience and nanotechnology Vol. 14; no. 2; pp. 25006 - 25017
• Main Authors: Haugen, Jeffery, Ziebarth, Jesse, Eckstein, Eugene C, Laradji, Mohamed, Wang, Yongmei
• Format: Journal Article
• Language: English
• Published: Hanoi IOP Publishing 01.06.2023
• Subjects: Dissipation; dissipative particle dynamics; Equilibrium flow; Lab-on-a-chip; Mathematical models; Microchannels; Nanoparticles; poiseuille flow; Schmidt number; Simulation; Solvents; Steady state; Transport phenomena; Weighting functions
• ISSN: 2043-6262; 2043-6254; 2043-6262
• DOI: 10.1088/2043-6262/acc01e

Inertial migration of micro- and nanoparticles flowing through microchannels is commonly used for particle separation, sorting, and focusing on many lab-on-a-chip devices. Computer simulations of inertial migration of nanoparticles by mesoscale simulation methods, such as Dissipative Particle Dynamics (DPD) would be helpful to future experimental development of these lab-on-a-chip devices. However, the conventional DPD approach has a low Schmidt number and its ability to model inertial migration is questioned. In this work, we examine the ability of DPD simulations to investigate the inertial migration of rigid nanoparticles flowing through a slit channel. By varying the exponent and cutoff distance in the weight function of the random and dissipative forces, DPD models with Schmidt number varying between 1 and 370 were examined. We show that solvent penetration into nanoparticles and solvent-induced attraction between nanoparticles can be controlled by choosing appropriate interaction coefficients of the DPD conservative force and that these properties are not influenced by the Schmidt number of the DPD model. On the other hand, hydrodynamic properties and transport behaviour of rigid nanoparticles are influenced by the Schmidt number. With the conventional DPD model, nanoparticles tend to be evenly distributed across the channel and do not remain in steady-state positions during flow. At high Schmidt numbers, the particles migrate to long-lasting steady-state positions located between the channel center and walls, in agreement with known experimental observations. We conclude that to properly simulate inertial migration, modifications to the conventional DPD model that yield a high Schmidt number are required.