Particle tracking numerical methods for nanoparticle transport in heterogeneous porous media

A single-phase flow, lattice Boltzmann method (LBM) is utilized with a Lagrangian particle tracking (LPT) method for the simulation of flow and transport of nanoparticles in a porous medium. The 3D pore matrix is obtained either as a randomly packed with spheres porous medium or from images of segments of rock (sandstone) through micro-computed tomography (-CT). The particles are assumed to be passive. When the particles collide with the solid matrix, they can either adsorb or continue their motion, based on the assumption that the deposition process is a pseudo-first order process. Furthermore, the solid-fluid interface is assumed to be heterogeneous, so that the simulated nanoparticles can adsorb at different rates at different sites of the interface. Simulations are validated with theoretically expected results, based on macroscopic filtration equations

Elongational Stresses and Cells

Fluid forces and their effects on cells have been researched for quite some time, especially in the realm of biology and medicine. Shear forces have been the primary emphasis, often attributed as being the main source of cell deformation/damage in devices like prosthetic heart valves and artificial organs. Less well understood and studied are extensional stresses which are often found in such devices, in bioreactors, and in normal blood circulation. Several microfluidic channels utilizing hyperbolic, abrupt, or tapered constrictions and cross-flow geometries, have been used to isolate the effects of extensional flow. Under such flow cell deformations, erythrocytes, leukocytes, and a variety of other cell types have been examined. Results suggest that extensional stresses cause larger deformation than shear stresses of the same magnitude. This has further implications in assessing cell injury from mechanical forces in artificial organs and bioreactors. The cells’ greater sensitivity to extensional stress has found utility in mechanophenotyping devices, which have been successfully used to identify pathologies that affect cell deformability. Further application outside of biology includes disrupting cells for increased food product stability and harvesting macromolecules for biofuel. The effects of extensional stresses on cells remains an area meriting further study.Open Access fees paid for in whole or in part by the University of Oklahoma Libraries.Ye

Coarse Grained Modeling of Multiphase Flows with Surfactants

Coarse-grained modeling methods allow simulations at larger scales than molecular dynamics, making it feasible to simulate multifluid systems. It is, however, critical to use model parameters that represent the fluid properties with fidelity under both equilibrium and dynamic conditions. In this work, dissipative particle dynamics (DPD) methods were used to simulate the flow of oil and water in a narrow slit under Poiseuille and Couette flow conditions. Large surfactant molecules were also included in the computations. A systematic methodology is presented to determine the DPD parameters necessary for ensuring that the boundary conditions were obeyed, that the oil and water viscosities were represented correctly, and that the velocity profile for the multifluid system agreed with the theoretical expectations. Surfactant molecules were introduced at the oil–water interface (sodium dodecylsulfate and octaethylene glycol monododecyl ether) to determine the effects of surface-active molecules on the two-phase flow. A critical shear rate was found for Poiseuille flow, beyond which the surfactants desorbed to form the interface forming micelles and destabilize the interface, and the surfactant-covered interface remained stable under Couette flow even at high shear rates.Ye

Distribution and history of extensional stresses on vWF surrogate molecules in turbulent flow

The configuration of proteins is critical for their biochemical behavior. Mechanical stresses that act on them can affect their behavior leading to the development of decease. The von Willebrand factor (vWF) protein circulating with the blood loses its efficacy when it undergoes non-physiological hemodynamic stresses. While often overlooked, extensional stresses can affect the structure of vWF at much lower stress levels than shear stresses. The statistical distribution of extensional stress as it applies on models of the vWF molecule within turbulent flow was examined here. The stress on the molecules of the protein was calculated with computations that utilized a Lagrangian approach for the determination of the molecule trajectories in the flow filed. The history of the stresses on the proteins was also calculated. Two different flow fields were considered as models of typical flows in cardiovascular mechanical devises, one was a Poiseuille flow and the other was a Poiseuille–Couette flow field. The data showed that the distribution of stresses is important for the design of blood flow devices because the average stress can be below the critical value for protein damage, but tails of the distribution can be outside the critical stress regime.Ye

Flow and Heat or Mass Transfer in the Chemical Process Industry

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Particle tracking numerical methods for nanoparticle transport in heterogeneous porous media

A single-phase flow, lattice Boltzmann method (LBM) is utilized with a Lagrangian particle tracking (LPT) method for the simulation of flow and transport of nanoparticles in a porous medium. The 3D pore matrix is obtained either as a randomly packed with spheres porous medium or from images of segments of rock (sandstone) through micro-computed tomography (-CT). The particles are assumed to be passive. When the particles collide with the solid matrix, they can either adsorb or continue their motion, based on the assumption that the deposition process is a pseudo-first order process. Furthermore, the solid-fluid interface is assumed to be heterogeneous, so that the simulated nanoparticles can adsorb at different rates at different sites of the interface. Simulations are validated with theoretically expected results, based on macroscopic filtration equations

Hydrodynamic Dispersion in Porous Media and the Significance of Lagrangian Time and Space Scales

Transport in porous media is critical for many applications in the environment and in the chemical process industry. A key parameter for modeling this transport is the hydrodynamic dispersion coefficient for particles and scalars in a porous medium, which has been found to depend on properties of the medium structure, on the dispersing compound, and on the flow field characteristics. Previous studies have resulted in suggestions of different equation forms, showing the relationship between the hydrodynamic dispersion coefficient for various types of porous media in various flow regimes and the Peclet number. The Peclet number is calculated based on a Eulerian length scale, such as the diameter of the spheres in packed beds, or the pore diameter. However, the nature of hydrodynamic dispersion is Lagrangian, and it should take the molecular diffusion effects, as well as the convection effects, into account. This work shifts attention to the Lagrangian time and length scales for the definition of the Peclet number. It is focused on the dependence of the longitudinal hydrodynamic dispersion coefficient on the effective Lagrangian Peclet number by using a Lagrangian length scale and the effective molecular diffusivity. The lattice Boltzmann method (LBM) was employed to simulate flow in porous media that were constituted by packed spheres, and Lagrangian particle tracking (LPT) was used to track the movement of individual dispersing particles. It was found that the hydrodynamic dispersion coefficient linearly depends on the effective Lagrangian Peclet number for packed beds with different types of packing. This linear equation describing the dependence of the dispersion coefficient on the effective Lagrangian Peclet number is both simpler and more accurate than the one formed using the effective Eulerian Peclet number. In addition, the slope of the line is a characteristic coefficient for a given medium

Effect of Sodium Dodecyl Sulfate Adsorption on the Behavior of Water inside Single Walled Carbon Nanotubes with Dissipative Particle Dynamics Simulation

Dissipative particle dynamics (DPD) simulations were utilized to investigate the ability of sodium dodecyl sulfate (SDS) to adsorb inside a single-walled, arm-chair carbon nanotube (SWCNT), as well as the effect of surfactant on the properties of water inside the SWCNT. The diameter of the SWCNT varied from 1 to 5 nm. The radial and axial density profiles of water inside the SWCNTs were computed and compared with published molecular dynamics results. The average residence time and diffusivity were also calculated to show the size effect on mobility of water inside the SWCNT. It was found that nanotubes with diameter smaller than 3 nm do not allow SDS molecules to enter the SWCNT space. For larger SWCNT diameter, SDS adsorbed inside and outside the nanotube. When SDS was adsorbed in the hollow part of the SWCNT, the behavior of water inside the nanotube was found to be significantly changed. Both radial and axial density profiles of water inside the SWCNT fluctuated strongly and were different from those in bulk phase. In addition, SDS molecules increased the retention of water beads inside SWCNT (d ≥ 3nm) while water diffusivity was decreased