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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Competitive Pi-Stacking and H-Bond Piling Increase Solubility of Heterocyclic Redoxmers

Redoxmers are organic molecules that carry electric charge in flow batteries. In many instances, they consist of heteroaromatic moieties modified with appended groups to prevent stacking of the planar cores and increase solubility in liquid electrolytes. This higher solubility is desired as it potentially allows achieving greater energy density in the battery. However, the present synthetic strategies often yield bulky molecules with low molarity even when they are neat and still lower molarity in liquid solutions. Fortunately, there are exceptions to this rule. Here, we examine one well-studied redoxmer, 2,1,3-benzothiadiazole, which has solubility similar to 5.7 M in acetonitrile at 25 degrees C. We demonstrate computationally and prove experimentally that the competition between two packing motifs, face-to-face it-stacking and random N-H bond piling, introduces frustration that confounds nucleation in crowded solutions. Our findings and examples from related systems suggest a complementary strategy for the molecular design of redoxmers for high energy density redox flow cells.

25 ENERGY STORAGE↗
DOE OSTI2018

Silicon Nanoribbon pH Sensors Protected by a Barrier Membrane with Carbon Nanotube Porins

Limited biocompatibility and fouling propensity can restrict real-world applications of a large variety of biosensors. Biological systems are adept at protecting and separating vital components of biological machinery with semipermeable membranes that often contain defined pores and gates to restrict transmembrane transport only to specific species. Here we use a similar approach for creating fouling-resistant pH sensors. We integrate silicon nanoribbon transistor sensors with an antifouling lipid bilayer coating that contains proton-permeable carbon nanotube porin (CNTP) channels and demonstrate robust pH detection in a variety of complex biological fluids.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Complexity of Fault Rupture and Fluid Leakage in Shale: Insights From a Controlled Fault Activation Experiment

Abstract We observed rupture growth caused by controlled fluid injections at 340‐m depth within a fault zone in the low‐permeability Opalinus Clay in the Mont Terri Underground Research Laboratory (Switzerland). The rupture mechanisms were evaluated using measurements of the three‐component borehole wall displacements and fluid pressure in two sections of the fault zone and located horizontally 3 m apart from each other. One section was set across a secondary segment of the fault and used for stepwise fluid injection intended to trigger rupture growth. The other section was set across the principal shear zone of the fault for monitoring. After stepwise pressure increase up to 5.95 MPa at injection, rupture initiated as slip activation, followed by an overall opening of the fault planes connected to the injection. After 19 s of continued injection, displacements arrived at the monitoring point on the principal shear zone. These displacements are about 2.4 times larger than in the secondary fault segment. Overall, the displacements corresponded to a normal fault activation. About 9 s after the displacement front arrived, a strong pressure increase of 4.17 MPa was measured at the monitoring point, indicating a hydraulic connection had formed along the initially very low permeability fault planes between the injection and the monitoring points. Our analyses highlight that the fault activation is consistent with the state of stress but that injection pressure must be close to the normal stress acting on the fault for permeability to be generated and for fluid leakage to occur.

Guglielmi, Yves↗
DOE OSTI2018

Entropic multiple-relaxation-time multirange pseudopotential lattice Boltzmann model for two-phase flow

Here, an entropic multiple-relaxation-time lattice Boltzmann approach is coupled to a multirange Shan-Chen pseudopotential model to study the two-phase flow. Compared with previous multiple-relaxation-time multiphase models, this model is stable and accurate for the simulation of a two-phase flow in a much wider range of viscosity and surface tension at a high liquid-vapor density ratio. A stationary droplet surrounded by equilibrium vapor is first simulated to validate this model using the coexistence curve and Laplace’s law. Then, two series of droplet impact behavior, on a liquid film and a flat surface, are simulated in comparison with theoretical or experimental results. Droplet impact on a liquid film is simulated for different Reynolds numbers at high Weber numbers. With the increase of the Sommerfeld parameter, onset of splashing is observed and multiple secondary droplets occur. The droplet spreading ratio agrees well with the square root of time law and is found to be independent of Reynolds number. Moreover, shapes of simulated droplets impacting hydrophilic and superhydrophobic flat surfaces show good agreement with experimental observations through the entire dynamic process. The maximum spreading ratio of a droplet impacting the superhydrophobic flat surface is studied for a large range of Weber numbers. Results show that the rescaled maximum spreading ratios are in good agreement with a universal scaling law. This series of simulations demonstrates that the proposed model accurately captures the complex fluid-fluid and fluid-solid interfacial physical processes for a wide range of Reynolds and Weber numbers at high density ratios.

42 ENGINEERING↗
DOE OSTI2018

Magnetohydrodynamic pressure drop and flow balancing of liquid metal flow in a prototypic fusion blanket manifold

Understanding magnetohydrodynamic (MHD) phenomena associated with the flow of electrically conducting fluids in complex geometry ducts subject to a strong magnetic field is required to effectively design liquid metal (LM) blankets for fusion reactors. Specifically, accurately predicting the 3D MHD pressure drop and flow distribution is important. To explore these topics, we simulate a LM MHD flow through an electrically non-conducting prototypic manifold for a wide range of flow and geometry parameters using a 3D MHD solver, HyPerComp incompressible MHD solver for arbitrary geometry. The reference manifold geometry consists of a rectangular feeding duct which suddenly expands such that the duct thickness in the magnetic field direction abruptly increases by a factor r exp . Downstream of the sudden expansion, the LM is distributed into several parallel channels. As a first step in qualifying the flow, a magnitude of the curl of the induced Lorentz force was used to distinguish between inviscid, irrotational core flows and boundary and internal shear layers where inertia and/or viscous forces are important. Scaling laws have been obtained which characterize the 3D MHD pressure drop and flow balancing as a function of the flow parameters and the manifold geometry. Associated Hartmann and Reynolds numbers in the computations were ~10 3 and ~10 1 -10 3 , respectively, while r exp was varied from 4 to 12. An accurate model for the pressure drop was developed for the first time for inertial-electromagnetic and viscous-electromagnetic regimes based on 96 computed cases. Analysis reflects that flow balance can be improved by lengthening the distance between the manifold inlet and the entrances of the parallel channels by utilizing the effect of flow transitioning to a quasi-two-dimensional state in the expansion region of the manifold.

42 ENGINEERING↗
DOE OSTI2019

Structure and phase behavior of polymer-linked colloidal gels

Low-density “equilibrium” gels that consist of a percolated, kinetically arrested network of colloidal particles and are resilient to aging can be fabricated by restricting the number of effective bonds that form between the colloids. Valence-restricted patchy particles have long served as one archetypal example of such materials, but equilibrium gels can also be realized through a synthetically simpler and scalable strategy that introduces a secondary linker, such as a small ditopic molecule, to mediate the bonds between the colloids. Here, we consider the case where the ditopic linker molecules are low-molecular-weight polymers and demonstrate using a model colloid–polymer mixture how macroscopic properties such as the phase behavior as well as the microstructure of the gel can be designed through the polymer molecular weight and concentration. The low-density window for equilibrium gel formation is favorably expanded using longer linkers while necessarily increasing the spacing between all colloids. Furthermore, we show that blends of linkers with different sizes enable wider variation in microstructure for a given target phase behavior. Our computational study suggests a robust and tunable strategy for the experimental realization of equilibrium colloidal gels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Antifouling strategies for protecting bioelectronic devices

Bioelectronic devices are playing an increasingly important role in many areas of our lives. They power a significant portion of medical diagnostics and are becoming more and more important for delivery of therapeutics and monitoring of chronic symptoms. However, surface fouling phenomena, and especially biofouling in complex biological fluids, restricts the performance of these devices and severely reduces their useful lifespan. In this Research Update, we discuss the main principles and strategies that researchers use to prevent fouling and minimize or remove the foulants from bioelectronic device surfaces. We also survey a variety of antifouling approaches that can enhance device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2020

DNA origami protection and molecular interfacing through engineered sequence-defined peptoids

DNA nanotechnology has established approaches for designing programmable and precisely controlled nanoscale architectures through specific Watson−Crick base-pairing, molecular plasticity, and intermolecular connectivity. In particular, superior control over DNA origami structures could be beneficial for biomedical applications, including biosensing, in vivo imaging, and drug and gene delivery. However, protecting DNA origami structures in complex biological fluids while preserving their structural characteristics remains a major challenge for enabling these applications. Here, we developed a class of structurally well-defined peptoids to protect DNA origamis in ionic and bioactive conditions and systematically explored the effects of peptoid architecture and sequence dependency on DNA origami stability. The applicability of this approach for drug delivery, bioimaging, and cell targeting was also demonstrated. A series of peptoids (PE1–9) with two types of architectures, termed as “brush” and “block,” were built from positively charged monomers and neutral oligo-ethyleneoxy monomers, where certain designs were found to greatly enhance the stability of DNA origami. Through experimental and molecular dynamics studies, we demonstrated the role of sequence-dependent electrostatic interactions of peptoids with the DNA backbone. We showed that octahedral DNA origamis coated with peptoid (PE2) can be used as carriers for anticancer drug and protein, where the peptoid modulated the rate of drug release and prolonged protein stability against proteolytic hydrolysis. Finally, we synthesized two alkyne-modified peptoids (PE8 and PE9), conjugated with fluorophore and antibody, to make stable DNA origamis with imaging and cell-targeting capabilities. Our results demonstrate an approach toward functional and physiologically stable DNA origami for biomedical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoparticle localization within chiral liquid crystal defect lines and nanoparticle interactions

Self-assembly of colloidal particles into predefined structures is a promising way to design inexpensive manmade materials with advanced macroscopic properties. Doping of nematic liquid crystals (LCs) with nanoparticles has a series of advantages in addressing these grand scientific and engineering challenges. It also provides a very rich soft matter platform for the discovery of unique condensed matter phases. The LC host naturally allows the realization of diverse anisotropic interparticle interactions, enriched by the spontaneous alignment of anisotropic particles due to the boundary conditions of the LC director. Here we demonstrate theoretically and experimentally that the ability of LC media to host topological defect lines can be used as a tool to probe the behavior of individual nanoparticles as well as effective interactions between them. LC defect lines irreversibly trap nanoparticles enabling controlled particle movement along the defect line with the use of a laser tweezer. Minimization of Landau–de Gennes free energy reveals a sensitivity of the ensuing effective nanoparticle interaction to the shape of the particle, surface anchoring strength, and temperature, which determine not only the strength of the interaction but also its repulsive or attractive character. Theoretical results are supported qualitatively by experimental observations. Furthermore, this work may pave the way toward designing controlled linear assemblies as well as one-dimensional crystals of nanoparticles such as gold nanorods or quantum dots with tunable interparticle spacing.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Activity-induced propulsion and separation of passive chiral particles in liquids

Recent literature shows that chiral particles driven by vorticity gradients of a base Newtonian liquid can separate only in nonlinear or nonstationary flows. Here, we show that a base Newtonian liquid endowed with rotational degrees of freedom, can give rise to chiral particle propulsion and separation even in the Stokes flow approximation. We consider active mechanisms generating spatially inhomogeneous vorticity in the base liquid in a channel such as a magnetic torque, a pressure gradient and a sliding wall. These mechanisms generate regions of spatially inhomogeneous vorticity maintained by the internal angular momentum, propelling the chiral particles according to their handedness. Similar conclusions can be reached when one of the channel walls is replaced by a free surface acted on by surface shear. This behavior is in contrast to the case of standard Newtonian liquids where chiral particle propulsion generated by vorticity gradients is not possible in Stokes flow. Furthermore, this effect can find applications in industry, biology and medicine.

42 ENGINEERING↗
DOE OSTI2018

Unraveling the Role of Order-to-Disorder Transition in Shear Thickening Suspensions

Using high resolution in situ small angle x-ray scattering in conjunction with oscillatory shear on highly monodisperse silica suspensions, we demonstrate that an order-to-disorder transition leads to a dynamic shear thickening in a lower stress regime than the standard steady shear thickening. We show that the order-to-disorder transition is controlled by strain, which is distinguishably different from steady shear thickening which is a stress related phenomenon. The appearance of this two-step shear thinning and thickening transition is also influenced by particle size, monodispersity and measurement conditions (i.e. oscillatory shear vs. steady shear). Our results show definitively that the order-to-disorder transition induced thickening is completely unrelated to the mechanism that drives the steady shear thickening.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rectified Rotational Dynamics of Mobile Inclusions in Two-Dimensional Active Nematics

We investigate the dynamics of mobile inclusions embedded in 2D active nematics. The interplay between the inclusion shape, boundary-induced nematic order, and autonomous flows powers the inclusion motion. Disks and achiral gears exhibit unbiased rotational motion, but with distinct dynamics. In comparison, chiral gear-shaped inclusions exhibit long-term rectified rotation, which is correlated with dynamics and polarization of nearby +1/2 topological defects. Furthermore, the chirality of defect polarities and the active nematic texture around the inclusion correlate with the inclusion’s instantaneous rotation rate. Inclusions provide a promising tool for probing the rheological properties of active nematics and extracting ordered motion from their inherently chaotic motion.

36 MATERIALS SCIENCE↗
DOE OSTI2018

GPU Data Access on Complex Geometries for D3Q19 Lattice Boltzmann Method

GPU performance of the lattice Boltzmann method (LBM) depends heavily on memory access patterns. When LBM is advanced with GPUs on complex computational domains, geometric data is typically accessed indirectly, and lattice data is typically accessed lexicographically in the Structure of Array (SoA) layout. Although there are a variety of existing access patterns beyond the typical choices, no study has yet examined the relative efficacy between them. Here, we compare a suite of memory access schemes via empirical testing and performance modeling. We find strong evidence that semi-direct addressing is the superior addressing scheme for the majority of cases examined: Semi-direct addressing increases computational speed and often reduces memory consumption. For lattice layout, we find that the Collected Structure of Arrays (CSoA) layout outperforms the SoA layout. When compared to state-of-the-art practices, our recommended addressing modifications lead to performance gains between 10-40% across different complex geometries, fluid volume fractions, and resolutions. The modifications also lead to a decrease in memory consumption by as much as 17%. Having discovered these improvements, we examine a highly resolved arterial geometry on a leadership class system. On this system we present the first near-optimal strong results for LBM with arterial geometries run on GPUs. We also demonstrate that the above recommendations remain valid for large scale, many device simulations, which leads to an increased computational speed and average memory usage reductions. To understand these observations, we employ performance modeling which reveals that semi-direct methods outperform indirect methods due to a reduced number of total loads/stores in memory, and that CSoA outperforms SoA and bundling due to improved caching behavior.

Herschlag, Gregory↗
NASA NTRS1965

A color Schlieren system

Color schlieren photographic system for analysis of complex compressible fluid flows

FLUID MECHANICS↗
NASA NTRS1985

Numerical analysis of flow non-uniformity in the hot gas manifold of the Space Shuttle main engine

Three-dimensional viscous flow in a conceptual hot gas manifold (HGM) for the Space Shuttle Main Engine High Pressure Fuel Turbopump (SSME HPFTP) was numerically analyzed. A finite difference scheme was used to solve the Navier-Stokes equations. The exact geometry of the SSME HGM was modeled using boundary fitted curvilinear coordinates and the General Interpolants Method (GIM) code. Slight compressibility of the subsonic flow was modeled using a linearized equation of state with artificial compressibility. A time relaxation method was used to obtain a steady state solution. The feasibility and potential usefulness of computational methods in assisting the design of SSME components which involves the flow of fluids within complex geometrical shapes is demonstrated.

Thoenes, J.↗
NASA NTRS1990

The change in critical technologies for computational physics

It is noted that the types of technology required for computational physics are changing as the field matures. Emphasis has shifted from computer technology to algorithm technology and, finally, to visual analysis technology as areas of critical research for this field. High-performance graphical workstations tied to a supercommunicator with high-speed communications along with the development of especially tailored visualization software has enabled analysis of highly complex fluid-dynamics simulations. Particular reference is made here to the development of visual analysis tools at NASA's Numerical Aerodynamics Simulation Facility. The next technology which this field requires is one that would eliminate visual clutter by extracting key features of simulations of physics and technology in order to create displays that clearly portray these key features. Research in the tuning of visual displays to human cognitive abilities is proposed. The immediate transfer of technology to all levels of computers, specifically the inclusion of visualization primitives in basic software developments for all work stations and PCs, is recommended.

Watson, Val↗