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Summary: A hybrid computational method coupling the lattice‐Boltzmann (LB) method and a Langevin‐dynamics (LD) method is developed to simulate nanoscale particle and polymer (NPP) suspensions in the presence of both thermal fluctuation and long‐range many‐body hydrodynamic interactions (HIs). Brownian motion of the NPP is explicitly captured by a stochastic forcing term in the LD method. The LD method is two‐way coupled to the nonfluctuating LB fluid through a discrete LB forcing source distribution to capture the long‐range HI. To ensure intrinsically linear scalability with respect to the number of particles, a Eulerian‐host algorithm for short‐distance particle neighbor search and interaction is developed and embedded to LB‐LD framework. The validity and accuracy of the LB‐LD approach are demonstrated through several sample problems. The simulation results show good agreements with theory and experiment. The LB‐LD approach can be favorably incorporated into complex multiscale computational frameworks for efficiently simulating multiscale multicomponent particulate suspension systems such as complex blood suspensions. [ABSTRACT FROM AUTHOR]

Using a multiscale blood flow solver, the complete diffusion tensor of nanoparticles (NPs) in sheared cellular blood flow is calculated over a wide range of shear rate and haematocrit. In the short-time regime, NPs exhibit anomalous dispersive behaviors under high shear and high haematocrit due to the transient elongation and alignment of the red blood cells (RBCs). In the long-time regime, the NP diffusion tensor features high anisotropy. Particularly, there exists a critical shear rate (${\sim}100~\text{s}^{-1}$) around which the shear-rate dependence of the diffusivity tensor changes from linear to nonlinear scale. Above the critical shear rate, the cross-stream diffusivity terms vary sublinearly with shear rate, while the longitudinal term varies superlinearly. The dependence on haematocrit is linear in general except at high shear rates, where a sublinear scale is found for the vorticity term and a quadratic scale for the longitudinal term. Through analysis of the suspension microstructure and numerical experiments, the nonlinear haemorheological dependence of the NP diffusion tensor is attributed to the streamwise elongation and cross-stream contraction of RBCs under high shear, quantified by a capillary number. The RBC size is shown to be the characteristic length scale affecting the RBC-enhanced shear-induced diffusion (RESID), while the NP submicrometre size exhibits negligible influence on the RESID. Based on the observed scaling behaviours, empirical correlations are proposed to bridge the NP diffusion tensor to specific shear rate and haematocrit. The characterized NP diffusion tensor provides a constitutive relation that can lead to more effective continuum models to tackle large-scale NP biotransport applications. [ABSTRACT FROM AUTHOR]

Kinetic models have been developed to understand the manufacturing of polymeric foams, which evolve from low viscosity Newtonian liquids, to bubbly liquids, finally producing solid foam. Closed-form kinetics are formulated and parameterized for PMDI-10, a fast curing polyurethane, including polymerization and foaming. PMDI-10 is chemically blown, where water and isocyanate react to form carbon dioxide. The isocyanate reacts with polyol in a competing reaction, producing polymer. Our approach is unique, although it builds on our previous work and the polymerization literature. This kinetic model follows a simplified mathematical formalism that decouples foaming and curing, including an evolving glass transition temperature to represent vitrification. This approach is based on IR, DSC, and volume evolution data, where we observed that the isocyanate is always in excess and does not affect the kinetics. The kinetics are suitable for implementation into a computational fluid dynamics framework, which will be explored in subsequent articles. © 2017 American Institute of Chemical Engineers AIChE J, 63: 2945-2957, 2017 [ABSTRACT FROM AUTHOR]

Liquid-liquid extraction (LLE) is a widely used separation method for an extensive range of metals including actinides. The Gibbs energy minimization (GEM) method is used to compute the complex chemical equilibria for the LLE system HNO3–H2O–UO2(NO3)2–TBP plus diluent at 25°C. The nonelectrolyte phase is treated as an ideal mixture defined by eight tri-n-butyl phosphate (TBP) complexes plus the inert diluent. The Pitzer method is used to capture nonidealities in the concentrated electrolyte phase. The generated extraction isotherms are in very good agreement with reported experimental data for various TBP loadings and electrolyte concentrations demonstrating the adequacy of this approach to analyze complex multiphase multicomponent systems. The model is robust and yet flexible allowing for expansion to other LLE systems and coupling with computational tools for parameter analysis and optimization. [ABSTRACT FROM AUTHOR]

The practical implementation of several thixotropic rheological models has been evaluated for a prototypical industrial application. We have studied the ability of the models to predict both steady and transient rheology of a suspension of alumina particles and the suitability of those models for full transient finite element calculations. The constitutive models for thixotropic materials examined include the Carreau-Yasuda model and first and second-order indirect structure models. While all of these models were able to predict the shear-thinning behavior of the steady viscosity, the first and second-order structure models were also able to capture some aspects of the transient structure formation and fluid history. However, they were not able to predict some more complex transient behavior observed in step shear experiments. For most thixotropic suspensions, the time constant required to form structure is longer than the time constant to break it down. For this suspension, the time constant at a given shear rate was also dependent on the previous shear rate. If the previous shear rate was high, the time required to reach equilibrium was longer than if the previous shear rate was lower. This behavior was not captured by the simple initial structure dependence in the previous models. By adding an additional dependence on the initial suspension structure, the prediction of the transient rheology was substantially improved while maintaining an excellent agreement with the steady shear viscosity. Finite element results are presented for extrusion of a suspension to form a fiber. This model two-dimensional problem contains many of the same complexities as practical three-dimensional mold filling simulations (i.e., nonviscometric and mobile free surface). Our results show that these direct structure models exhibit oscillations near the stick-slip point in finite element calculations similar to many polymeric constitutive equations, but are otherwise suitable for implementation in complex industrial modeling applications. [ABSTRACT FROM AUTHOR]

Examines a one-dimensional viscoelastic flow problem with an exact solution. Demonstration on the relation of residual and the error to viscoelastic flow; Convergence of numerical solution to the exact solution with mesh refinement; Consideration of two-dimensional examples.

The cover image is based on the RESEARCH ARTICLE I Multiscale method based on coupled lattice-Boltzmann and Langevin-dynamics for direct simulation of nanoscale particle/polymer suspensions in complex flows i , by Zixiang Liu et al., https://doi.org/10.1002/fld.4752 GRAPH. [Extracted from the article]

Shear-induced migration of particles is studied during the slow flow of suspensions of neutrally buoyant spheres, at 50% particle volume fraction, in an inelastic but shear-thinning, suspending fluid. The suspension is flowing in between a rotating inner cylinder and a stationary outer cylinder. The conditions are such that nonhydrodynamic effects are negligible. Nuclear magnetic resonance (NMR) imaging demonstrates that the movement of particles away from the high shear rate region is more pronounced than for a Newtonian suspending liquid. We test a continuum constitutive model for the evolution of particle concentration in a flowing suspension proposed by Phillips et al., but extended to shear-thinning, suspending fluids. The fluid constitutive equation is Carreau-like in its shear-thinning behavior but also varies with the local particle concentration. The model captures many of the trends found in the experimental data, but does not yet agree quantitatively. In fact, quantitative agreement with a diffusive flux constitutive equation would be impossible without the addition of another fitting parameter that may depend on the shear-thinning nature of the suspending fluid. Because of this, we feel that the Phillips model may be fundamentally inadequate for simulating flows of particles innon-Newtonian suspending fluids without the introduction of a normal stress correction or other augmenting terms. [ABSTRACT FROM AUTHOR]

Blood flowing through microvascular bifurcations has been an active research topic for many decades, while the partitioning pattern of nanoscale solutes in the blood remains relatively unexplored. Here we demonstrate a multiscale computational framework for direct numerical simulation of the nanoparticle (NP) partitioning through physiologically relevant vascular bifurcations in the presence of red blood cells (RBCs). The computational framework is established by embedding a particulate suspension inflow-outflow boundary condition into a multiscale blood flow solver. The computational framework is verified by recovering a tubular blood flow without a bifurcation and validated against the experimental measurement of an intravital bifurcation flow. The classic Zweifach-Fung (ZF) effect is shown to be well captured by the method. Moreover, we observe that NPs exhibit a ZF-like heterogeneous partition in response to the heterogeneous partition of the RBC phase. The NP partitioning prioritizes the high-flow-rate daughter branch except for extreme (large or small) suspension flow partition ratios under which the complete phase separation tends to occur. By analyzing the flow field and the particle trajectories, we show that the ZF-like heterogeneity in the NP partition can be explained by the RBC-entrainment effect caused by the deviation of the flow separatrix preceded by the tank treading of RBCs near the bifurcation junction. The recovery of homogeneity in the NP partition under extreme flow partition ratios is due to the plasma skimming of NPs in the cell-free layer. These findings, based on the multiscale computational framework, provide biophysical insights to the heterogeneous distribution of NPs in microvascular beds that are observed pathophysiologically. [ABSTRACT FROM AUTHOR]

A theory is presented for the transition between the coflowing and the drop-generation regimes observed in microfluidic channels with a rectangular cross section. This transition is characterized by a critical ratio of the dispersed- to continuous-phase volume flow rates. At flow-rate ratios higher than this critical value, drop generation is suppressed. The critical ratio corresponds to the fluid cross section where the dispersed-phase fluid is just tangent to the channel walls. The transition criterion is a function of the ratio of the fluid viscosities, the three-phase contact angle formed between the fluid phases and the channel walls, and the aspect ratio of the channel cross section; the transition is independent of interfacial tension. Hysteretic behavior of drop generation with respect to the flow-rate ratio is predicted for partially wetting dispersed-phase fluids. Experimental data are consistent with this theory. [ABSTRACT FROM AUTHOR]

A thin flow-focusing microfluidic channel is evaluated for generating monodisperse liquid droplets. The microfluidic device is used in its native state, which is hydrophilic, or treated with OTS to make it hydrophobic. Having both hydrophilic and hydrophobic surfaces allows for creation of both oil-in-water and water-in-oil emulsions, facilitating a large parameter study of viscosity ratios (droplet fluid/continuous fluid) ranging from 0.05 to 96 and flow rate ratios (droplet fluid/continuous fluid) ranging from 0.01 to 2 in one geometry. The hydrophilic chip provides a partially-wetting surface (contact angle less than 90°) for the inner fluid. This surface, combined with the unusually thin channel height, promotes a flow regime where the inner fluid wets the top and bottom of the channel in the orifice and a stable jet is formed. Through confocal microscopy, this fluid stabilization is shown to be highly influenced by the contact angle of the liquids in the channel. Non-wetting jets undergo breakup and produce drops when the jet is comparable to or smaller than the channel thickness. In contrast, partially-wetting jets undergo breakup only when they are much smaller than the channel thickness. Drop sizes are found to scale with a modified capillary number based on the total flow rate regardless of wetting behavior.