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DOE OSTI2024

Accelerating the identification of novel secondary metabolites in bioenergy plant root exudates using MicroED

Small molecule metabolites drive inter- and intraspecies communication and dependencies in diverse biological systems, yet a large proportion of these important chemical compounds remain uncharacterized in plants and microbes. Approximately 90% of the metabolites in root exudate profiles are unknown compounds, despite the importance of root exudate composition in plant-microbe interactions. We need advanced analytical capabilities that will support rapid discovery and structural elucidation of metabolites from biological samples that may be limited in quantity and high in complexity. To fill this gap, this project aimed to develop an integrated workflow involving metabolite extraction, separation, and crystallization from plant root exudates followed by characterization using nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and microcrystal electron diffraction (MicroED). Using crude root exudates from sorghum, this project successfully developed higher throughput exudate fractionation strategies to obtain pure compounds for crystallization and identified crystals in multiple fractions that diffracted. Additional efforts to increase the throughput of high-quality crystal generation for MicroED, such as crystallization screening and crystallization chaperone exploration, will be needed to further advance root exudate metabolite identification. The overall optimized sample preparation process can then be integrated with the existing data collection and data analysis pipelines for MicroED at PNNL to facilitate more rapid natural product discovery.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Total X-Ray Emission from the LMC Observed with HaloSat

We constrain the global parameters of the Large Magellanic Cloud (LMC) by modeling the first soft X-ray (0.4–6.8 keV) observations of the entire LMC produced in a single pointing with moderate spectral resolution by the HaloSat CubeSat. These data are best fit with the sum of two thermal plasma components in collisional ionization equilibrium and a power law. We find cool (0.210 ± 0.014 keV) and hot (0.89 ± 0.14 keV) components. The total X-ray luminosity of the LMC is (1.08 ± 0.14) × 10{sup 39} erg s{sup −1}. X-ray binaries make up a large fraction of the emission with a luminosity of (6.0 ± 0.8) × 10{sup 38} erg s{sup −1}, followed by cool gas from superbubbles, supernovae, and diffuse emission with a luminosity of (3.0 ± 0.3) × 10{sup 38} erg s{sup −1}. The hot gas from star formation contributes the smallest fraction, with a luminosity of (1.9 ± 0.5) × 10{sup 38} erg s{sup −1}. We estimate the total volume of the cool gas to be between (0.2–1.2) × 10{sup 10} pc{sup 3} and the hot gas to be between (1.0–5) × 10{sup 7} pc{sup 3} for filling factors of f = 1 and 0.2. These volumes result in a total thermal energy for the cool gas between (1.4–3) × 10{sup 54} erg for electron densities of 0.017–0.04 cm{sup −3}, and a thermal energy for the hot gas between (1.7–4) × 10{sup 53} erg for electron densities of 0.12–0.3 cm{sup −3}. This yields cooling timescales for the cool and hot gas of (1.5–3) × 10{sup 8} yr and (1.8–6) × 10{sup 7} yr, respectively.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Elasticity-controlled jamming criticality in soft composite solids

Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials science, synthetic soft composites are promising candidates for building various engineering devices due to their highly programmable features. However, when the volume fraction of the inclusions increases, predicting the mechanical properties of these materials poses a significant challenge for the classical theories of composite mechanics. The difficulty arises from the inherently disordered, multi-scale interactions between the inclusions and the matrix. To address this challenge, we systematically investigated the mechanics of densely filled soft elastomers containing stiff microspheres. We experimentally demonstrate how the strain-stiffening response of the soft composites is governed by the critical scalings in the vicinity of a shear-jamming transition of the included particles. The proposed criticality framework quantitatively connects the overall mechanics of a soft composite with the elasticity of the matrix and the particles, and captures the diverse mechanical responses observed across a wide range of material parameters. The findings uncover a novel design paradigm of composite mechanics that relies on engineering the jamming properties of the embedded inclusions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Physical Properties of Low-redshift FeLoBAL Quasars. III. The Location and Geometry of the Outflows

We present continued analysis of a sample of low-redshift iron low-ionization broad-absorption-line quasars (FeLoBALQs). Choi et al. presented SimBAL spectral analysis of broad-absorption-line (BAL) outflows in 50 objects. Leighly et al. analyzed the optical emission lines of 30 of those 50 objects and found that they are characterized by either a high accretion rate (L Bol /L Edd > 0.3) or low accretion rate (0.03 < L Bol /L Edd < 0.3). We report that the outflow velocity is inversely correlated with the BAL location among the high-accretion-rate objects, with the highest velocities observed in parsec-scale outflows. In contrast, the low-Eddington-ratio objects showed the opposite trend. We confirmed the known relationship between the outflow velocity and L Bol /L Edd and found that the scatter plausibly originates in the force multiplier (launch radius) in the low(high)-accretion-rate objects. A log volume filling factor between –6 and –4 was found in most outflows but was as high as –1 for low-velocity compact outflows. We investigated the relationship between the observed [O III ] emission and that predicted from the BAL gas. We found that these could be reconciled if the emission-line covering fraction depends on the Seyfert type and BAL location. The difference between the predicted and observed [O III ] luminosity is correlated with the outflow velocity, suggesting that [O III ] emission in high-Eddington-ratio objects may be broad and hidden under Fe ii emission. We suggest that the physical differences in the outflow properties as a function of location in the quasar and accretion rate point to different formation, acceleration, and confinement mechanisms for the two FeLoBALQ types.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Rotation and chromospheric emission among F, G, and K dwarfs of the Pleiades

High-resolution echelle spectra of more than 100 F, G, and K dwarfs in the Pleiades are reported. Chromospheric activity in these stars is measured via comparisons of the profiles of H-alpha and the Ca II IR triplet to chromospherically inactive field stars. Consistent dereddened colors are determined from the available photometry and temperatures are derived. Most G and K dwarfs in the Pleiades rotate slowly, but about 20 percent of the stars are ultrafast rotators (UFRs). That fraction of UFRs is independent of color, and the highest rotation rates are found among the K dwarfs. The Pleiades exhibit a broad range in the strength of chromospheric emission at any one color. Most G and K dwarfs in the Pleiades show H-alpha and the IR triple in absorption, with filling in of the line cores.

Soderblom, David R.↗

NASA NTRS2004

Stimulated Mid-Infrared Luminescence Experiment: Contribution to the Study of Pre-Earthquake Phenomena and UV Absorption by Interstellar Dust

The work performed under this proposal is based on the experimentally supported observation - or inference - that a small fraction of the oxygen anions in silicate minerals in igneous and high-grade metamorphic rocks on Earth may not be in the usual 2- oxidation state, O(sup 2-), but in a higher oxidation state, as O(sup -). If this is true, the same would likely apply to the fine dust that fills the diffuse interstellar medium. An (sup -) in a matrix of O(sup 2-) represents a defect electron in the valence band, also known as positive hole or p-hole for short. When two O(sup -) combine, they undergo spin-pairing and form a positive hole pair, PHP. Chemically speaking a PHP is a peroxy bond. In an oxide matrix a peroxy bond takes the form of a peroxy anion, O2(sup 2-). In a silicate matrix it probably exists in the form of peroxy links between adjacent [SiO4] tetrahedral, O3Si00\SiO3. From a physics perspective a PHP is an electrically inactive point defect, which contains dormant electronic charge carriers. When the peroxy bond breaks, p-hole charge carriers are released. These p-holes are diffusively mobile and spread through the O 2p-dominated valence band of the otherwise insulating mineral matrix.

Freund, Friedemann↗

NASA NTRS2004

Thermodynamic Vent System Test in a Low Earth Orbit Simulation

A thermodynamic vent system for a cryogenic nitrogen tank was tested in a vacuum chamber simulating oxygen storage in low earth orbit. The nitrogen tank was surrounded by a cryo-shroud at -40 F. The tank was insulated with two layers of multi-layer insulation. Heat transfer into cryogenic tanks causes phase change and increases tank pressure which must be controlled. A thermodynamic vent system was used to control pressure as the location of vapor is unknown in low gravity and direct venting would be wasteful. The thermodynamic vent system consists of a Joule-Thomson valve and heat exchanger installed on the inlet side of the tank mixer-pump. The combination is used to extract thermal energy from the tank fluid, reducing temperature and ullage pressure. The system was sized so that the tank mixer-pump operated a small fraction of the time to limit motor heating. Initially the mixer used sub-cooled liquid to cool the liquid-vapor interface inducing condensation and pressure reduction. Later, the thermodynamic vent system was used. Pressure cycles were performed until steady-state operation was demonstrated. Three test runs were conducted at tank fills of 97, 80, and 63 percent. Each test was begun with a boil-off test to determine heat transfer into the tank. The lower tank fills had time averaged vent rates very close to steady-state boil-off rates showing the thermodynamic vent system was nearly as efficient as direct venting in normal gravity.

VanOverbeke, Thomas J.↗

NASA NTRS2012

The XMM-Newton Survey of the Small Magellanic Cloud

Context. Although numerous archival XMM-Newton observations existed towards the Small Magellanic Cloud (SMC) before 2009, only a fraction of the whole galaxy had been covered. Aims. Between May 2009 and March 2010, we carried out an XMM-Newton survey of the SMC, to ensure a complete coverage of both its bar and wing. Thirty-three observations of 30 different fields with a total exposure of about one Ms filled the previously missing parts. Methods. We systematically processed all available SMC data from the European Photon Imaging Camera. After rejecting observations with very high background, we included 53 archival and the 33 survey observations. We produced images in five different energy bands. We applied astrometric boresight corrections using secure identifications of X-ray sources and combined all the images to produce a mosaic covering the main body of the SMC. Results. We present an overview of the XMM-Newton observations, describe their analysis, and summarize our first results, which will be presented in detail in follow-up papers. Here, we mainly focus on extended X-ray sources, such as supernova remnants (SNRs) and clusters of galaxies, that are seen in our X-ray images. Conclusions. Our XMM-Newton survey represents the deepest complete survey of the SMC in the 0.15−12.0 keV X-ray band. We propose three new SNRs that have low surface brightnesses of a few 10−14 erg cm−2 s−1 arcmin−2 and large extents. In addition, several known remnants appear larger than previously measured at either X-rays or other wavelengths extending the size distribution of SMC SNRs to larger values.

global↗

NASA NTRS2017

Large Scale Production of Densified Hydrogen to the Triple Point and Below

Recent demonstration of advanced liquid hydrogen storage techniques using Integrated Refrigeration and Storage technology at NASA Kennedy Space Center led to the production of large quantities of densified liquid and slush hydrogen in a 125,000 L tank. Production of densified hydrogen was performed at three different liquid levels and LH2 temperatures were measured by twenty silicon diode temperature sensors. Overall densification performance of the system is explored, and solid mass fractions are calculated. Experimental data reveal hydrogen temperatures dropped well below the triple point during testing, and were continuing to trend downward prior to system shutdown. Sub-triple point temperatures were seen to evolve in a time dependent manner along the length of the horizontal, cylindrical vessel. The phenomenon, observed at two fill levels, is detailed herein. The implications of using IRAS for energy storage, propellant densification, and future cryofuel systems are discussed.

IRAS↗

NASA NTRS2017

Large Scale Production of Densified Hydrogen to the Triple Point and Below

Hydrogen↗

DOE OSTI2025

A novel methodology for assessing the hygroscopicity of aerosol filter samples

Abstract. Due to US regulations, concentrations of hygroscopic inorganic sulfate and nitrate have declined in recent years, leading to an increased importance of the hygroscopic nature of organic matter (OM). The hygroscopicity of OM is poorly characterized because only a fraction of the multitude of organic compounds in the atmosphere is readily measured, and there is limited information on their hygroscopic behaviors. Hygroscopicity of aerosol is traditionally measured using a humidified tandem differential mobility analyzer (HTDMA) or electrodynamic balance (EDB). EDB measures water uptake by a single particle. For ambient and chamber studies, HTDMA measurements provide water uptake and particle size information but not chemical composition. To fill this information gap, we developed a novel methodology to assess the water uptake by particles collected on Teflon filters. This method uses the same filter sample for both hygroscopicity measurements and chemical characterization, thereby providing an opportunity to link the measured hygroscopicity with ambient particle composition. To test the method, hygroscopic measurements were conducted in the laboratory for ammonium sulfate, sodium chloride, glucose, and malonic acid, which were collected on 25 mm Teflon filters using an aerosol generator and sampler. Constant-humidity solutions (CHSs), including potassium chloride, barium chloride dihydrate, and potassium sulfate, were employed in a saturated form to maintain the relative humidity (RH) at approximately 84 %, 90 %, and 97 % in small chambers. Our preliminary experiments revealed that, without the pouch, water uptake measurements were not feasible due to rapid water loss during weighing. Additionally, we observed some absorption by the aluminum pouch itself. To account for this, concurrent measurements were conducted for both the loaded and the blank filters at each RH level. Thus, the dry loaded and blank Teflon filters were placed in aluminum pouches with one side open and in RH-controlled chambers for more than 24 h. The wet loaded samples and wet blanks were then weighed using an ultramicrobalance to determine the water uptake by the respective compound and the blank Teflon filter. The net amount of water absorbed by each compound was calculated by subtracting the water uptake of the blank filter from that of the wet loaded filter. Hygroscopic parameters, including the water-to-solute (W / S) ratio, molality, mass fraction solute (mfs), and growth factors (GFs), were calculated from the measurements. The results obtained are consistent with those reported by the Extended Aerosol Inorganics Model (E-AIM) and previous studies utilizing HTDMA and EDB for these compounds, highlighting the accuracy of this new methodology. This new approach enables the hygroscopicity and chemical composition of individual filter samples to be assessed so that in complex mixtures, such as chamber and ambient samples, the total water uptake can be parsed between the inorganic and organic components of the aerosol.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Internal Standard Triggered-Parallel Reaction Monitoring Mass Spectrometry Enables Multiplexed Quantification of Candidate Biomarkers in Plasma

Despite advances in proteomic technologies, clinical translation of plasma biomarkers remains low, partly due to a major bottleneck between the discovery of candidate biomarkers and costly clinical validation studies. Due to a dearth of multiplexable assays, generally only a few candidate biomarkers are tested, and the validation success rate is accordingly low. Previously, mass spectrometry-based approaches have been used to fill this gap but feature poor quantitative performance and were generally limited to hundreds of proteins. Here, we demonstrate the capability of an internal standard triggered-parallel reaction monitoring (IS-PRM) assay to greatly expand the numbers of candidates that can be tested with improved quantitative performance. The assay couples immunodepletion and fractionation with IS-PRM and was developed and implemented in human plasma to quantify 5176 peptides representing 1314 breast cancer biomarker candidates. Characterization of the IS-PRM assay demonstrated the precision (median % CV of 7.7%), linearity (median R 2 > 0.999 over 4 orders of magnitude), and sensitivity (median LLOQ < 1 fmol, approximately) to enable rank-ordering of candidate biomarkers for validation studies. Using three plasma pools from breast cancer patients and three control pools, 893 proteins were quantified, of which 162 candidate biomarkers were verified in at least one of the cancer pools and 22 were verified in all three cancer pools. The assay greatly expands capabilities for quantification of large numbers of proteins and is well suited for prioritization of viable candidate biomarkers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Silica-merrihueite/roedderite-bearing chondrules and clasts in ordinary chondrites: New occurrences and possible origin

Merrihueite (K,Na)2(Fe,Mg)5Si12O30 (na less than 0.5, fe greater than 0.5, where na = Na/(Na + K), fe = Fe/(Fe + Mg) in atomic ratio) is a rare mineral described only in several chondrules and irregularly-shaped fragments in the Mezo-Madaras L3 chondrite (Dodd et al., 1965; Wood and Holmberg, 1994). Roedderite (Na,K)2(Mg,Fe)5Si12O30 (na greater than 0.5, fe less than 0.5) has been found only in enstatite chondrites and in the reduced, subchondritic silicate inclusions in IAB irons (Fuchs, 1966; Rambaldi et al., 1984; Olsen, 1967). We described silica-roedderite-bearing clasts in L/LL3.5 ALHA77011 and LL3.7 ALHA77278, a silica-roedderite-bearing chondrule in L3 Mezo-Madaras, and a silica-merrihueite-bearing chondrule in L/LL3.5 ALHA77115. The findings of merrihueite and roedderite in ALHA77011, ALHA77115, ALHA77278 and Mezo-Madaras fill the compositional gap betweeen previously described roedderite in enstatite chondrites and silicate inclusions in IAB irons and merrihueite in Mezo-Madaras, suggesting that there is a complete solid solution of roedderite and merrihueite in meteorites. We infer that the silica- and merrihueite/roedderite-bearing chondrules and clasts experienced a complex formational history including: (a) fractional condensation in the solar nebular that produced Si-rich and Al-poor precursors, (b) melting of fractionated nebular solids resulting in the formation of silica-pyroxene chondrules, (c) in some cases, fragmentation in the nebula or on a parent body, (d) reaction of silica with alkali-rich gas that formed merrihueite/roedderite on a parent body, (e) formation of fayalitic olivine and feerosilite-rich pyroxene due to reaction of silica with oxidized Fe on a parent body, and (f) minor thermal metamorphism, possibly generated by impacts.

Krot, Alexander N.↗

NASA NTRSDate not supplied

Metallic Powder Core Tubular Wire (PCTW) Development for Additive Manufacturing

NASA Langley Research Center (LaRC) in Hampton, VA, and the Center for Welding, Joining, and Coating Research (CWJCR) in the Department of Metallurgical and Materials Engineering at the Colorado School of Mines (CSM) in Golden, CO, have collaborated for nearly fifteen years to develop metallic powder core tubular wire (PCTW) feedstock for additive manufacturing (AM) using electron beam deposition. The motivation for this development was to offset dealloying observed during deposition of titanium and aluminum alloy solid wire feedstock in the LaRC electron beam freeform fabrication (EBF3) system and to explore novel alloy compositions by tailoring the powder fill. EBF3 is a fusion-based AM process that is performed under vacuum and is consequently prone to vaporization loss of low vapor pressure alloying elements. Research spanning four graduate student research projects succeeded in developing the basic methodology to fabricate PCTW, the mass balance equations used to define the powder fill, microstructure control through particulate inoculation, and the feasibility of producing metal matrix composite materials. Metallic PCTW is comprised of a thin foil sheath wrapped around a powder blend. Fabrication of PCTW at CSM was accomplished using a tubular wire mill system to first bend a flat strip into a u-shaped cross section, deposit a powder fill, create a lap joint to seal the wire, and draw to final diameter. Powder management systems were developed to ensure uniform mixing of powder constituents and identify feed rates for optimum fill ratios. Processing parameters were successfully developed for titanium and aluminum alloy sheaths to account for material work hardening during drawing. Mass balance equations were developed to account for compositional contributions of the sheath and powder fill. PCTW composition can be adjusted through selection of the sheath or powder materials. PCTWs were successfully developed to offset Al loss in deposits of Ti-6-4 and Mg loss in Al 6061, resulting in deposits that were within the composition limits for each material. Ti-6-4 deposits were fabricated using PCTW comprised of commercially pure (CP) titanium sheath and a fill of pre-alloyed Ti-6-4 powder with additions of elemental Al and V powders. Additions of both elements were required to account for the CP Ti from the sheath, and Al was further enhanced to offset documented losses in EBF3 deposits. For Al 6061 deposits, composition was modulated through the choice of sheath material. The PCTW was made using an Al 5052 sheath to supplement Mg content and a fill composition of pre-alloyed 6061 powder with additions of Si and Cu.The slower solidification rate of the EBF3 process compared with laser powder bed fusion processes can lead to coarse-grained microstructures and mechanical property anisotropy. EBF3deposits of Ti-6-4 exhibited large epitaxially grown β grains, which result in degraded mechanical properties in the deposition direction. Microstructure refinement was achieved through a combination of electron beam modulation and the use of a PCTW designed for Ti-6-4 deposits and modified by the addition of powder made from Fe and B. Resulting deposits exhibited reductions in β grain size, α phase colony intercept length and lath width, and an increased volume fraction of β phase. The mechanism of microstructure refinement was related to precipitation of boride particles. Hardness testing confirmed that mechanical property anisotropy was reduced and an overall increase in hardness was achieved.Metal matrix composite (MMC) materials offer strength and stiffness benefits over unreinforced materials. Two methods were investigated using PCTW technology for producing Al 6061 basedMMC materials; the direct addition of SiC reinforcing particles and the in-situ generation of reinforcements through reaction synthesis of precursor powders. Al 6061 based MMCs reinforced with SiC exhibited particle clustering and formation of aluminum carbides during deposition. The application of a Ni coating to the SiC particles prior to incorporation into the powder fill eliminated aluminum carbide formation and aided particle distribution during deposition. Modulation of beam focus and power further reduced aluminum carbide formation and aided particle distribution. In reaction synthesis, precursor additions undergo an exothermic reaction during deposition to form new ceramic products, generally of finer scale than the initial precursor components. The product phases provide reinforcement in the MMC and act as nucleation sites during solidification, resulting in grain refinement, improved mechanical properties, and reduced susceptibility to solidification cracking. Higher tensile strength and stiffness were demonstrated in Al 6061 based MMCs with 2 vol% reinforcement. These combined research efforts demonstrate the potential of PCTW technology for customizing of alloy composition and achieving microstructure control. A manufacturing process for titanium- and aluminum-based PCTWs was developed based on iterative design, theoretical calculations, and empirical data. PCTW technology successfully mitigated Al loss from Ti-6-4 and Mg loss in Al 6061, resulted in grain refinement in Ti-6-4, and demonstrated fabrication of Al based MMCs

Marcia S Domack↗

DOE OSTI2021

Unconventional Z n parton states at ν=7/3: Role of finite width

A recent work [Balram, Jain, and Barkeshli, Phys. Rev. Res. 2, 013349 (2020)] has suggested that an unconventional state describing Zn superconductivity of composite bosons, which supports excitations with charge 1/(3n) of the electron charge, is energetically better than the Laughlin wave function at \nu=7/3 in GaAs systems. All experiments to date, however, are consistent with the latter. To address this discrepancy, we study the effect of finite width on the ground state and predict a phase transition from an unconventional Zn state at small widths to the Laughlin state for widths exceeding ~1.5 magnetic lengths. Here, we also determine the parameter region where an unconventional state is stabilized in the one-third filled zeroth Landau level in bilayer graphene. The roles of Landau level mixing and spin are also considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Numerical Analysis of Combustion Dynamics in a Full-Scale Rotating Detonation Rocket Engine using Large Eddy Simulations

Large eddy simulations (LES) using detailed chemistry and leveraging adaptive mesh refinement (AMR) are performed to gain insights into the combustion dynamics within a full-scale methane-oxygen non-premixed rotating detonation rocket engine (RDRE) employing impinging discrete injection schemes. In particular, a comparative analysis of two operating conditions corresponding to the same global equivalence ratio but different mass flow rates is carried out to investigate the resultant impact on detonation wave characteristics and RDRE global performance. Multiple co-rotating detonation waves with spatially-distributed wave structure and preferential alignment with the inner wall of the annulus (due to asymmetry in fuel distribution) are encountered under both conditions. Both cases exhibit pre-detonation deflagrative burning in the fill region, while one of the cases shows higher susceptibility to backflow into the feed plenums due to lower plenum pressures. Furthermore, heat release analysis shows that the thrust obtained from the RDRE is closely linked to the distribution of total heat release between detonative and deflagrative combustion. On the other hand, combustion efficiency is associated with the fraction of heat release occurring in fuel-rich versus fuel-lean regions within the RDRE.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

Self-Assembly of Partially Charged Diblock Copolymer-Homopolymer Ternary Blends

Ternary blends comprising of a diblock copolymer and the corresponding homopolymers provide ready access to a variety of morphologies, but the impact of charge on their phase behavior has not been studied extensively. Here, three partially charged ternary blends consisting of symmetric poly[(oligo(ethylene glycol) methyl ether methacrylate-co-oligo(ethylene glycol) propyl sodium sulfonate methacrylate)] (POEGMA#), polystyrene (PS), and POEGMA#-PS with different charge fractions were prepared, where # denotes the mole fraction of charged monomers in the POEGMA chain. Here, the phase behavior was systematically studied using small-angle X-ray scattering (SAXS), and isothermal phase diagrams at 120 °C were constructed. The resulting isothermal planes contain a wide lamellar (LAM) phase window with a slight deviation from symmetry for ion-containing ternary blends, due to the homopolymer size difference. Given the absence of any significant change in the phase diagrams as the charge fraction increases, the role of charge is primarily to increase the segregation strength in the ternary system, as in the case of partially charged diblock polymers. In addition, examination of the increase in domain size along the volumetrically symmetric isopleth reveals a “dry-brush” like swelling behavior of homopolymers in all three blends, presumably due to the space-filling nature of the oligomeric ethylene glycol side chains on POEGMA.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Enhancing Adaptive Physics Refinement Simulations Through the Addition of Realistic Red Blood Cell Counts

Simulations of cancer cell transport require accurately modeling mm-scale and longer trajectories through a circulatory system containing trillions of deformable red blood cells, whose intercellular interactions require submicron fidelity. Using a hybrid CPU-GPU approach, we extend the advanced physics refinement (APR) method to couple a finely-resolved region of explicitly-modeled red blood cells to a coarsely-resolved bulk fluid domain. We further develop algorithms that: capture the dynamics at the interface of differing viscosities, maintain hematocrit within the cell-filled volume, and move the finely-resolved region and encapsulated cells while tracking an individual cancer cell. Comparison to a fully-resolved fluid-structure interaction model is presented for verification. Finally, we use the advanced APR method to simulate cancer cell transport over a mm-scale distance while maintaining a local region of RBCs, using a fraction of the computational power required to run a fully-resolved model.

Roychowdhury, Sayan↗