2018/01/01 by Antonia Statt, Statt, Antonia, Michael P. Howard +3 · 1 citation
Biochemistry, Genetics and Molecular Biology · Chemical Engineering · Engineering · Materials Science · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Fluid Dynamics (physics.flu-dyn) #Material Dynamics and Properties #Nanopore and Nanochannel Transport Studies #Protein Structure and Dynamics #Rheology and Fluid Dynamics Studies
paper · pdf · doi:10.48550/arxiv.1811.04097
openalex publication_date 2018/11/09 · openalex created_date 2022/08/02 · openalex updated_date 2026/06/11
We simulated two particle-based fluid models, namely multiparticle collision\ndynamics and dissipative particle dynamics, under shear using reverse\nnonequilibrium simulations (RNES). In cubic periodic simulation boxes, the\nexpected shear flow profile for a Newtonian fluid developed, consistent with\nthe fluid viscosities. However, unexpected secondary flows along the shear\ngradient formed when the simulation box was elongated in the flow direction.\nThe standard shear flow profile was obtained when the simulation box was longer\nin the shear-gradient dimension than the flow dimension, while the secondary\nflows were always present when the flow dimension was at least 25% larger than\nthe shear-gradient dimension. The secondary flows satisfy the boundary\nconditions imposed by the RNES and have a lower rate of viscous dissipation in\nthe fluid than the corresponding unidirectional flows. This work highlights a\npreviously unappreciated limitation of RNES for generating shear flow in\nsimulation boxes that are elongated in the flow dimension, an important\nconsideration when applying RNES to complex fluids like polymer solutions.\n