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DOE OSTI2015

Mass dependence of the activation enthalpy and entropy of unentangled linear alkane chains

The mass scaling of the self-diffusion coefficient D of polymers in the liquid state, D ∼ M{sup β}, is one of the most basic characteristics of these complex fluids. Although traditional theories such as the Rouse and reptation models of unentangled and entangled polymer melts, respectively, predict that β is constant, this exponent for alkanes has been estimated experimentally to vary from −1.8 to −2.7 upon cooling. Significantly, β changes with temperature T under conditions where the chains are not entangled and at temperatures far above the glass transition temperature T{sub g} where dynamic heterogeneity does not complicate the description of the liquid dynamics. Based on atomistic molecular dynamics simulations on unentangled linear alkanes in the melt, we find that the variation of β with T can be directly attributed to the dependence of the enthalpy ΔH{sub a} and entropy ΔS{sub a} of activation on the number of alkane backbone carbon atoms, n. In addition, we find a sharp change in the melt dynamics near a “critical” chain length, n ≈ 17. A close examination of this phenomenon indicates that a “buckling transition” from rod-like to coiled chain configurations occurs at this characteristic chain length and distinct entropy-enthalpy compensation relations, ΔS{sub a} ∝ ΔH{sub a}, hold on either side of this polymer conformational transition. We conclude that the activation free energy parameters exert a significant influence on the dynamics of polymer melts that is not anticipated by either the Rouse and reptation models. In addition to changes of ΔH{sub a} and ΔS{sub a} with M, we expect changes in these free energy parameters to be crucial for understanding the dynamics of polymer blends, nanocomposites, and confined polymers because of changes of the fluid free energy by interfacial interactions and geometrical confinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Pair mobility functions for rigid spheres in concentrated colloidal dispersions: Force, torque, translation, and rotation

The formulation of detailed models for the dynamics of condensed soft matter including colloidal suspensions and other complex fluids requires accurate description of the physical forces between microstructural constituents. In dilute suspensions, pair-level interactions are sufficient to capture hydrodynamic, interparticle, and thermodynamic forces. In dense suspensions, many-body interactions must be considered. Prior analytical approaches to capturing such interactions such as mean-field approaches replace detailed interactions with averaged approximations. However, long-range coupling and effects of concentration on local structure, which may play an important role in, e.g., phase transitions, are smeared out in such approaches. An alternative to such approximations is the detailed modeling of hydrodynamic interactions utilizing precise couplings between moments of the hydrodynamic traction on a suspended particle and the motion of that or other suspended particles. For two isolated spheres, a set of these functions was calculated by Jeffrey and Onishi [J. Fluid Mech. 139, 261–290 (1984)] and Jeffrey [J. Phys. Fluids 4, 16–29 (1992)]. Along with pioneering work by Batchelor, these are the touchstone for low-Reynolds-number hydrodynamic interactions and have been applied directly in the solution of many important problems related to the dynamics of dilute colloidal dispersions [G. K. Batchelor and J. T. Green, J. Fluid Mech. 56, 375–400 (1972) and G. K. Batchelor, J. Fluid Mech. 74, 1–29 (1976)]. Toward extension of these functions to concentrated systems, here we present a new stochastic sampling technique to rapidly calculate an analogous set of mobility functions describing the hydrodynamic interactions between two hard spheres immersed in a suspension of arbitrary concentration, utilizing accelerated Stokesian dynamics simulations. These mobility functions provide precise, radially dependent couplings of hydrodynamic force and torque to particle translation and rotation, for arbitrary colloid volume fraction ϕ. The pair mobilities (describing entrainment of one particle by the disturbance flow created by another) decay slowly with separation distance: as 1/r, for volume fractions 0.05 ≤ ϕ ≤ 0.5. For the relative mobility, we find an initially rapid growth as a pair separates, followed by a slow, 1/r growth. Up to ϕ ≤ 0.4, the relative mobility does not reached the far-field value even beyond separations of many particle sizes. In the case of ϕ = 0.5, the far-field asymptote is reached but only at a separation of eight radii and after a slow 1/r growth. At these higher concentrations, the coefficients also reveal liquid-like structural effects on pair mobility at close separations. These results confirm that long-range many-body hydrodynamic interactions are an essential part of the dynamics of concentrated systems and that care must be taken when applying renormalization schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Preface: Special Topic on Coarse Graining of Macromolecules, Biopolymers, and Membranes

This special issue highlights new developments in theory and coarse-graining in biological and synthetic macromolecules and membranes. Such approaches give unique insights into the principles and design of the structures, dynamics, and assembly processes of these complex fluids and soft materials, where the length and time scales are often prohibitively long for fully atomistic modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

cDPD: A new dissipative particle dynamics method for modeling electrokinetic phenomena at the mesoscale

In this work, we develop a “charged” dissipative particle dynamics (cDPD) model for simulating mesoscopic electrokinetic phenomena governed by the stochastic Poisson-Nernst-Planck and the Navier-Stokes equations. In particular, the transport equations of ionic species are incorporated into the DPD framework by introducing extra degrees of freedom and corresponding evolution equations associated with each DPD particle. Diffusion of ionic species driven by the ionic concentration gradient, electrostatic potential gradient, and thermal fluctuations is captured accurately via pairwise fluxes between DPD particles. The electrostatic potential is obtained by solving the Poisson equation on the moving DPD particles iteratively at each time step. For charged surfaces in bounded systems, an effective boundary treatment methodology is developed for imposing both the correct hydrodynamic and electrokinetics boundary conditions in cDPD simulations. To validate the proposed cDPD model and the corresponding boundary conditions, we first study the electrostatic structure in the vicinity of a charged solid surface, i.e., we perform cDPD simulations of the electrostatic double layer and show that our results are in good agreement with the well-known mean-field theoretical solutions. Furthermore, we simulate the electrostatic structure and capacity densities between charged parallel plates in salt solutions with different salt concentrations. Moreover, we employ the proposed methodology to study the electro-osmotic and electro-osmotic/pressure-driven flows in a micro-channel. In the latter case, we simulate the dilute poly-electrolyte solution drifting by electro-osmotic flow in a micro-channel, hence demonstrating the flexibility and capability of this method in studying complex fluids with electrostatic interactions at the micro- and nano-scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Probing nonlinear velocity profiles of shear-thinning, nematic platelet dispersions in Couette flow using x-ray photon correlation spectroscopy

In this study, we report experiments employing x-ray photon correlation spectroscopy (XPCS) to characterize the velocity profiles of complex fluids in Couette flow. The approach involves modeling the XPCS correlation functions obtained with the incident x-ray beam passing tangentially through the Couette cell gap at various distances from the inner wall. We first demonstrate the technique with measurements on a dilute colloidal dispersion in the Newtonian liquid glycerol, where the expected linear velocity profiles are recovered. We then employ the technique to map the shear-rate-dependent velocity profiles of a shear-thinning dispersion of nematically ordered Gibbsite platelets. The nonlinear velocity profiles of the Gibbsite dispersion include a narrow slip region adjacent to the outer wall and a band with a small velocity gradient in the interior of the gap that evolves into a region increasingly resembling plug flow with increasing shear rate. Variations in the velocity profile along the vorticity direction indicate an instability in the interface between this region of small velocity gradient and a region of high velocity gradient near the inner wall. The analysis of the small-angle scattering patterns provides information about the spatial and temporal variations in the nematic order of the Gibbsite dispersion and their coupling to the velocity profile. Additional potential applications of this XPCS-based technique and comparisons with established methods for characterizing velocity profiles are discussed.

42 ENGINEERING↗

DOE OSTI2023

Flow field characteristics of a 127-pin rod bundle with hexagonal spacer grids

A determination of nominal flow phenomena in liquid metal fast reactor (LMFR) fuel assemblies is critical toward generation-IV reactor development. Axially positioned spacer grids are used to maintain the geometry of hexagonal rod bundles and simultaneously introduce perturbations in the flow. Three-dimensional (3D) printed asymmetric honeycomb spacer grids were installed in a prototypical 127-pin LMFR fuel assembly model to study complex fluid dynamics interactions induced by the spacer grid and rods. To characterize flow dynamics in this intricate geometry, time-resolved particle image velocimetry (TR-PIV) using the matched-index-of-refraction method was employed to obtain non-intrusive velocity measurements for three axial planes (one near-wall and two interior planes) at a Reynolds number of 6000. The statistical TR-PIV results compared sub-channel-dependent normalized time-averaged velocity, velocity fluctuations, Reynolds stress, vorticity, and turbulence kinetic energy distributions. TR-PIV line profiles characterized downstream spacer grid flow dynamics. Two-point spatial and spatial–temporal cross-correlation fields revealed local coherent structures and quantified convection velocities of traveling vortices. Spatial–temporal decomposition using dynamic mode decomposition (DMD) applied to the near-wall vorticity fields extracted turbulent structures and flow instabilities in the wake region of the spacer grid, along with their decay and frequency rates. Reduced-order velocity fields from DMD reconstructions identified the most energy-containing coherent structures persistent in the near-wall region. This research provides experimental data sets and analyses of flow behavior in rod bundles with hexagonal spacer grids. In conclusion, the results are critical toward LMFR design and geometry optimization, crucial for the validation of computational fluid dynamics and reduced-order flow models.

42 ENGINEERING↗

DOE OSTI2016

Biaxial ferromagnetic liquid crystal colloids

Significance We introduce a soft-matter system with fluidity coexisting with long-range biaxial and ferromagnetic ordering of anisotropic molecular and magnetic colloidal building blocks. The facile polar switching of this complex fluid promises technological applications and rich physical behavior arising from the properties of solid magnetic nanoparticles and their long-range ordering prompted by interactions with the host medium.

Liu, Qingkun↗

DOE OSTI2024

Quantifying electron transport in aggregated colloidal suspensions in the strong flow regime

Electron transport in complex fluids, biology, and soft matter is a valuable characteristic in processes ranging from redox reactions to electrochemical energy storage. These processes often employ conductor–insulator composites in which electron transport properties are fundamentally linked to the microstructure and dynamics of the conductive phase. While microstructure and dynamics are well recognized as key determinants of the electrical properties, a unified description of their effect has yet to be determined, especially under flowing conditions. In this work, the conductivity and shear viscosity are measured for conductive colloidal suspensions to build a unified description by exploiting both recent quantification of the effect of flow-induced dynamics on electron transport and well-established relationships between electrical properties, microstructure, and flow. These model suspensions consist of conductive carbon black (CB) particles dispersed in fluids of varying viscosities and dielectric constants. In a stable, well-characterized shear rate regime where all suspensions undergo self-similar agglomerate breakup, competing relationships between conductivity and shear rate were observed. To account for the role of variable agglomerate size, equivalent microstructural states were identified using a dimensionless fluid Mason number, Mn f , which allowed for isolation of the role of dynamics on the flow-induced electron transport rate. At equivalent microstructural states, shear-enhanced particle–particle collisions are found to dominate the electron transport rate. This work rationalizes seemingly contradictory experimental observations in literature concerning the shear-dependent electrical properties of CB suspensions and can be extended to other flowing composite systems.

Science & Technology - Other Topics↗

DOE OSTI2024

Resource Assessment for Distributed Wind Energy: An Evaluation of Best-Practice Methods in the Continental US

Current wind resources within the United States (US) indicate a potential to profitably install nearly 1,400 gigawatts of distributed wind (DW) capacity. This amount is equivalent to over half of the United States’ current energy demand from electricity, making it enough to power millions of homes and businesses and replace countless fossil fuel-based generating plants. Despite the potential growth of DW in the US, deployments are presently hindered by a lack of confidence in resource estimation methods. One potential challenge is that smaller-scale turbines, with hub heights of 40 meters or less, are disproportionately impacted by obstacles such as buildings and vegetation. These obstacles may produce complex wake effects, best modeled with high-fidelity complex fluid dynamics (CFD) models that are too computationally expensive to use for routine siting and resource assessment. Thus, installers today make use of heuristics and simple equations to approximate the impact of obstacles while also leveraging long-term resource data from commercial or publicly available atmospheric models. This study evaluates these historical and commonly used methods alongside new lower-order obstacle models produced from CFD simulations and measurement-based bias correction. The preliminary results from this study show the importance of taking care in the choice and application of mesoscale atmospheric models and the significant value of bias correction using measurements from nearby meteorological towers. Detailed obstacle modeling provides only modest additional gains in performance and, in some cases, can add error, especially at sites where turbines have already been located to avoid obvious impact from upwind obstacles. These findings reinforce the importance of collecting in situ measurements and suggest that obstacle models may be better applied in practice to automated or computer-aided siting, rather than in economic wind resource assessments.

17 WIND ENERGY↗

DOE OSTI2019

Nanoscale viscosity of confined polyethylene oxide

Complex fluids near interfaces or confined within nanoscale volumes can exhibit substantial shifts in physical properties compared to bulk, including glass transition temperature, phase separation, and crystallization. Because studies of these effects typically use thin film samples with one dimension of confinement, it is generally unclear how more extreme spatial confinement may influence these properties. In this work, we used x-ray photon correlation spectroscopy and gold nanoprobes to characterize polyethylene oxide confined by nanostructured gratings (<100nm width) and measured the viscosity in this nanoconfinement regime to be ~500 times the bulk viscosity. Here, this enhanced viscosity occurs even when the scale of confinement is several times the polymer's radius of gyration, consistent with previous reports of polymer viscosity near flat interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Modeling of the blood rheology in steady-state shear flows

We undertake here a systematic study of the rheology of blood in steady-state shear flows. As blood is a complex fluid, the first question that we try to answer is whether, even in steady-state shear flows, we can model it as a rheologically simple fluid, i.e., we can describe its behavior through a constitutive model that involves only local kinematic quantities. Having answered that question positively, we then probe as to which non-Newtonian model best fits available shear stress vs shear-rate literature data. We show that under physiological conditions blood is typically viscoplastic, i.e., it exhibits a yield stress that acts as a minimum threshold for flow. We further show that the Casson model emerges naturally as the best approximation, at least for low and moderate shear-rates. We then develop systematically a parametric dependence of the rheological parameters entering the Casson model on key physiological quantities, such as the red blood cell volume fraction (hematocrit). For the yield stress, we base our description on its critical, percolation-originated nature. Thus, we first determine onset conditions, i.e., the critical threshold value that the hematocrit has to have in order for yield stress to appear. It is shown that this is a function of the concentration of a key red blood cell binding protein, fibrinogen. Then, we establish a parametric dependence as a function of the fibrinogen and the square of the difference of the hematocrit from its critical onset value. Similarly, we provide an expression for the Casson viscosity, in terms of the hematocrit and the temperature. A successful validation of the proposed formula is performed against additional experimental literature data. The proposed expression is anticipated to be useful not only for steady-state blood flow modeling but also as providing the starting point for transient shear, or more general flow modeling.

42 ENGINEERING↗

DOE OSTI2015

Layering, melting, and recrystallization of a close-packed micellar crystal under steady and large-amplitude oscillatory shear flows

The rheology and three-dimensional microstructure of a concentrated viscoelastic solution of the triblock copolymer poly(ethylene oxide){sub 106}-poly(propylene oxide){sub 68}-poly(ethylene oxide){sub 106} (Pluronic F127) in the protic ionic liquid ethylammonium nitrate are measured by small angle neutron scattering (SANS) under flow in three orthogonal planes. This solution's shear-thinning viscosity is due to the formation of two-dimensional hexagonal close-packed (HCP) sliding layer structure. Shear-melting of the crystalline structure is observed without disruption of the self-assembled micelles, resulting in a change in flow properties. Spatially resolved measurements in the 1–2 plane reveal that both shear-melting and sliding are not uniform across the Couette gap. Melting and recrystallization of the HCP layers occur cyclically during a single large amplitude oscillatory shear (LAOS) cycle, in agreement with the “stick-slip” flow mechanism proposed by Hamley et al. [Phys. Rev. E 58, 7620–7628 (1998)]. Analysis of 3D “structural” Lissajous curves show that the cyclic melting and sliding are direct functions of the strain rate amplitude and show perfect correlation with the cyclic stress response during LAOS. Both viscosity and structural order obey the Delaware–Rutgers rule. Combining rheology with in situ spatiotemporally resolved SANS is demonstrated to elucidate the structural origins of the nonlinear rheology of complex fluids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Medium amplitude parallel superposition (MAPS) rheology. Part 2: Experimental protocols and data analysis

An experimental protocol is developed to directly measure the new material functions revealed by medium amplitude parallel superposition (MAPS) rheology. This protocol measures the medium amplitude response of a material to a simple shear deformation composed of three sine waves at different frequencies, revealing a rich dataset consisting of up to 19 measurements of the third-order complex modulus at distinct three-frequency coordinates. We discuss how the choice of input frequencies influences the features of the MAPS domain studied by the experiment. A polynomial interpolation method for reducing the bias of measured values from spectral leakage and reducing variance due to noise is discussed, including a derivation of the optimal range of amplitudes for the input signal. This leads to the conclusion that conducting the experiment in a stress-controlled fashion possesses a distinct advantage to the strain-controlled mode. The experimental protocol is demonstrated through measurements of the MAPS response of a model complex fluid: a surfactant solution of wormlike micelles. The resulting dataset is indeed large and feature-rich, while still acquired in a time comparable to similar medium amplitude oscillatory shear (MAOS) experiments. We demonstrate that the data represent measurements of an intrinsic material function by studying its internal consistency, compatibility with low-frequency predictions for Coleman–Noll simple fluids, and agreement with data obtained via MAOS amplitude sweeps. Finally, the data are compared to predictions from the corotational Maxwell model to demonstrate the power of MAPS rheology in determining whether a constitutive model is consistent with a material’s time-dependent response.

Lennon, Kyle R. (ORCID:0000000212515461)↗

DOE OSTI2024

Strain shift measured from stress-controlled oscillatory shear: Evidence for a continuous yielding transition and new techniques to determine recovery rheology measures

Understanding the yielding of complex fluids is an important rheological challenge that affects our ability to engineer and process materials for a wide variety of applications. Common theoretical understandings of yield stress fluids follow the Oldroyd–Prager formalism in which the material behavior below the yield stress is treated as solidlike, and above the yield stress as liquidlike, with an instantaneous transition between the two states. This formalism was built on a quasi-static approach to the yield stress, while most applications, ranging from material processing to end user applications, involve a transient approach to yielding over a finite timescale. Using stress-controlled oscillatory shear experiments, we show that yield stress fluids flow below their yield stresses. This is quantified through measuring the strain shift, which is the value about which the strain oscillates during a stress-controlled test and is a function of only the unrecoverable strain. Measurements of the strain shift are, therefore, measurements of flow having taken place. These experimental results are compared to the Herschel–Bulkley form of the Saramito model, which utilizes the Oldroyd–Prager formalism, and the recently published Kamani–Donley–Rogers (KDR) model, in which one constitutive equation represents the entire range of material responses. Scaling relationships are derived, which allow us to show why yield stress fluids will flow across all stresses, above and below their yield stress. Finally, derivations are presented that show strain shift can be used to determine average metrics previously attainable only through recovery rheology, and these are experimentally verified.

Mechanics↗

DOE OSTI2020

Topological structure and dynamics of three-dimensional active nematics

Topological structures are effective descriptors of the nonequilibrium dynamics of diverse many-body systems. For example, motile, point-like topological defects capture the salient features of two-dimensional active liquid crystals composed of energy-consuming anisotropic units. We dispersed force-generating microtubule bundles in a passive colloidal liquid crystal to form a three-dimensional active nematic. Light-sheet microscopy revealed the temporal evolution of the millimeter-scale structure of these active nematics with single-bundle resolution. The primary topological excitations are extended, charge-neutral disclination loops that undergo complex dynamics and recombination events. Our work suggests a framework for analyzing the nonequilibrium dynamics of bulk anisotropic systems as diverse as driven complex fluids, active metamaterials, biological tissues, and collections of robots or organisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Model-predictive optimal control of ferrofluidic microrobots in three-dimensional space

Ferrofluid microrobots have emerged as promising tools for minimally invasive medical procedures. Their unique properties to navigate complex fluids and reach otherwise inaccessible regions of the human body have enabled new applications in targeted drug delivery, tissue engineering, and diagnostics. Here, this paper proposes a model-predictive controller for the external magnetic manipulation of ferrofluid microrobots in three dimensions (3D). The internal optimization routine of the controller determines appropriate changes in the applied electromagnetic field to minimize the deviation between the actual and desired trajectories of the microrobot. A linear system governing locomotion is derived and used as the equality constraints of the optimization problems associated with the feedback index. In addition to ferrofluid droplets, the controller presented in this work may be applied to other magnetically-pulled microrobots. Several experiments are performed to validate the controller and showcase its ability to adapt to changes in system parameters such as the desired tracking trajectory and the size, orientation, deformation, and velocity of the microrobot. The accuracy of the controller is analyzed for each experiment, and the average error is found to be within 0.25 mm for small velocities. An additional experiment is performed to demonstrate significant improvement over a PID controller that is optimally tuned using Bayesian optimization. The results presented in this paper suggest that the proposed control algorithm could enable new microrobotic capabilities in minimally invasive medical procedures, lab-on-a-chip applications, and microfluidics.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Designing a graphics processing unit accelerated petaflop capable lattice Boltzmann solver: Read aligned data layouts and asynchronous communication

The lattice Boltzmann method is a well-established numerical approach for complex fluid flow simulations. Recently, general-purpose graphics processing units (GPUs) have become available as high-performance computing resources at large scale. We report on designing and implementing a lattice Boltzmann solver for multi-GPU systems that achieves 1.79 PFLOPS performance on 16,384 GPUs. To achieve this performance, we introduce a GPU compatible version of the so-called bundle data layout and eliminate the halo sites in order to improve data access alignment. Furthermore, we make use of the possibility to overlap data transfer between the host central processing unit and the device GPU with computing on the GPU. As a benchmark case, we simulate flow in porous media and measure both strong and weak scaling performance with the emphasis being on large-scale simulations using realistic input data.

Computer Science↗

DOE OSTI2016

A lightweight approach to performance portability with targetDP

Leading high performance computing systems achieve their status through use of highly parallel devices such as NVIDIA graphics processing units or Intel Xeon Phi many-core CPUs. The concept of performance portability across such architectures, as well as traditional CPUs, is vital for the application programmer. In this paper we describe targetDP, a lightweight abstraction layer which allows grid-based applications to target data parallel hardware in a platform agnostic manner. We demonstrate the effectiveness of our pragmatic approach by presenting performance results for a complex fluid application (with which the model was co-designed), plus separate lattice quantum chromodynamics particle physics code. For each application, a single source code base is seen to achieve portable performance, as assessed within the context of the Roofline model. TargetDP can be combined with Message Passing Interface (MPI) to allow use on systems containing multiple nodes: we demonstrate this through provision of scaling results on traditional and graphics processing unit-accelerated large scale supercomputers.

Computer Science↗