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At least 613 records · Page 34

Conformation of Single Pentablock Ionomer Chains in Dilute Solutions

The conformation of single chain pentablock ionomers (A-B-C-B-A) containing randomly sulfonated polystyrene in the center block, tethered to poly-ethylene-r-propylene end-capped by poly-t-butyl styrene is studied in dilute solutions by molecular dynamics simulations. Multi-block copolymers offer a means to tailor several properties into one molecule, taking advantage of their rich phase diagram together with unique properties of specific blocks. For this pentablock the ionic block facilitates transport while the A and B components are incorporated for mechanical stability. The present study investigates the confirmation of a single chain of pentablock ionomer of molecular weight M w ~ 50,000 g/mol and sulfonated polystyrene of the same molecular weight as that of the center block for six sulfonation fractions f from f=0.0-0.55. For the sulfonated systems Na + counterions are included. Results for the equilibrium conformation of the chains and the three blocks in water and 1:1 mixture of cyclohexane and n-heptane are compared to simulations in implicit poor solvents with dielectric constants ε =1.0 and 77.73. In water, the pentablock is collapsed with sulfonated groups on the outer surface. As the sulfonation fraction f increases, the ionic, center block is increasingly segregated from the hydrophobic regions. In the 1:1 mixture of cyclohexane and heptane both the flexible and end blocks are swollen while the center ionic block is collasped for f>0, while for f=0 all blocks are swollen. In both implicit poor solvents the pentablock is collapsed into a nearly spherical shape for all f. The sodium counterions are dispersed widely throughout the simulation cell for both water and ε =77.73 whereas for ε =1.0 the counterions are largely condensed on the collapsed pentablock.

Aryal, Dipak↗

Kinematic Dependence of the Dilution Factor in the SpinQuest Experiment E1039 at Fermilab

Thirty years after the "Spin Crisis" began, there is still uncertainty surrounding the spin structure of the nucleon. SpinQuest Experiment E1039 at FermiLab will attempt to probe the internal transverse dynamics of the nucleon via Drell-Yan scattering of a 120 GeV proton beam from a polarized proton target to determine if the orbital angular momentum of the sea-quarks contributes to the overall spin of the nucleon. In order to understand a leading contribution to the overall systematic uncertainty in this experiment, a study was performed to calculate and evaluate the uncertainty in the dilution factor of the experimental target. This thesis catalogs that effort, highlights where it overlaps with other sources of systematic error, and suggests future work aimed at reducing the overall systematic error of the experiment.

Conover, Arthur↗

Local Heat Transfer Measurements in Cooler for sCO2 Power Cycles with Dilute Nitrogen and Argon Impurities

An experimental investigation of heat transfer in CO2 and CO2/N2 and CO2/argon mixtures undergoing cooling near the pseudocritical temperature has been conducted. The conditions are representative of direct sCO2 cycle coolers. Three tubing test articles were tested: conventional drawn tubing, an additively manufactured tube with a square cross section, and an additively manufactured tube with a square cross section and ribs angled 60° relative to the flow direction. The axial heat transfer coefficient distribution was determined with local wall temperature measurements. This work concludes that dilute concentrations (< 2%) of nitrogen and argon have a negligible impact on heat transfer coefficient and on friction factor.

Searle, Matthew↗

There and Back Again: Reimagining Cryogenic Cooling for Scalable Arrays of Dilution Refrigerators for future Quantum Datacenters

While pulse tube cryocoolers enabled the rapid expansion of dilution refrigerator technology over the past two decades, the transition to large-scale quantum systems is now driving a reassessment of the DR’s higher-temperature-stage cooling strategies and how these systems can be effectively scaled in a modular way. Quasi-wet architectures based on centralized cryoplants and forced-flow helium distribution offer compelling advantages in energy efficiency, operational cost, and scalability. With appropriate redundancy, standardized interfaces, and optimized distribution system designs, these architectures will provide a practical and robust path forward for the next generation of quantum computing infrastructure.

Hansen, B. [Fermilab]↗

Molecular Doping Increases the Semitransparent Photovoltaic Performance of Dilute Bulk Heterojunction Film with Discontinuous Polymer Donor Networks

The semitransparent and colorful properties of organic solar cells (OSCs) attract intensive academic interests due to their potential application in building integrated photovoltaics, wearable electronics, and so forth. The most straightforward and effective method to tune these optical properties is varying the componential ratio in the blend film. However, the increase in device transmittance inevitably sacrifices the photovoltaic performance because of severe carrier recombination that originates from discontinuous charge-transport networks in the blend film. In this work, a strategy is proposed via the molecular-doping strategy to overcome these shortcomings. It is discovered that p-doping is able to release the trapped holes in segregated polymer domains leading to short-circuit current enhancement, while n-doping is more effective to fill the bandgap states producing a higher fill factor. More importantly, either type of doping improves the photovoltaic performance in the semitransparent photovoltaic devices. These discoveries provide a new pathway to breaking the compromise between the photovoltaic performance and optical transmittance in semitransparent OSCs, and hold promise for their future commercialization.

14 SOLAR ENERGY↗

Large eddy simulation of hydrogen piloted CH 4 /air premixed combustion with CO 2 dilution

Large eddy simulation (LES) of constant adiabatic temperature, hydrogen-piloted, turbulent lean premixed methane/air jet flames with varying amounts of CO 2 addition are reported. Constant adiabatic temperature is achieved by increasing the fuel flow rate slightly to account for the higher specific heat of CO 2 compared to N 2 . Such flames are relevant to low NOx gas turbines with high hydrogen content fuels and Exhaust Gas Recirculation (EGR). A newly designed burner called Piloted Axisymmetric Reactor Assisted Turbulent (PARAT) flame burner was utilized. The operating conditions in the experiment were selected to highlight the kinetic effects of CO 2 addition by matching the Reynolds numbers, Lewis numbers and adiabatic flame temperatures. The LES simulations utilize a finite rate chemistry solver with DRM19 combustion mechanism with adaptive zoning and a dynamic structure turbulence model. A five-level adaptive mesh refinement (AMR) improves the velocity and temperature gradient resolution. The LES predicts the experimentally observed increase in flame length with CO 2 levels caused by a decrease in the turbulent flame speed. The computational results also capture the experimentally observed departure from the thin flame limit and a collapse of the root mean square (RMS) versus mean temperature profiles for the three levels of CO 2 . The flame structure analysis illustrated super-equilibrium CO concentrations because of non-equilibrium chemistry effects caused by the external addition of CO 2 .

08 HYDROGEN↗

Accurate and efficient measurement of impurity (dilute) diffusion coefficients without isotope tracer experiments

We report most impurity diffusion coefficients were measured in the 1960s and 1970s using tracer experiments with only 14 sets of tracer measurements performed worldwide in the past 15 years. It is thus impractical to rely on tracer experiments to obtain the missing thousands of impurity diffusion coefficients. A recently developed forward-simulation analysis can change the scenario by reliably extracting impurity diffusion coefficients from regular diffusion couple profiles. A comparison of 51 values obtained from the forward-simulation analysis with tracer experiment values in the literature shows an excellent agreement, thus validating the reliability of the forward-simulation analysis in obtaining accurate impurity diffusion coefficients.

36 MATERIALS SCIENCE↗

Atomic resolution scanning tunneling microscopy in a cryogen free dilution refrigerator at 15 mK

Pulse tube refrigerators are becoming more common, because they are cost efficient and demand less handling than conventional (wet) refrigerators. However, a downside of a pulse tube system is the vibration level at the cold-head, which is in most designs several micrometers. We implemented vibration isolation techniques which significantly reduced vibration levels at the experiment. These optimizations were necessary for the vibration sensitive magnetic resonance force microscopy experiments at milli-kelvin temperatures for which the cryostat is intended. With these modifications we show atomic resolution scanning tunneling microscopy on graphite. This is promising for scanning probe microscopy applications at very low temperatures.

42 ENGINEERING↗

Parallax diagnostics of radiation source geometric dilution for iron opacity experiments

Experimental tests are in progress to evaluate the accuracy of the modeled iron opacity at solar interior conditions [J. E. Bailey et al., Phys. Plasmas 16, 058101 (2009)]. The iron sample is placed on top of the Sandia National Laboratories z-pinch dynamic hohlraum (ZPDH) radiation source. The samples are heated to 150–200 eV electron temperatures and 7× 10{sup 21}–4× 10{sup 22} cm{sup −3} electron densities by the ZPDH radiation and backlit at its stagnation [T. Nagayama et al., Phys. Plasmas 21, 056502 (2014)]. The backlighter attenuated by the heated sample plasma is measured by four spectrometers along ±9° with respect to the z-pinch axis to infer the sample iron opacity. Here, we describe measurements of the source-to-sample distance that exploit the parallax of spectrometers that view the half-moon-shaped sample from ±9°. The measured sample temperature decreases with increased source-to-sample distance. This distance must be taken into account for understanding the sample heating.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Unraveling halide hydration: A high dilution approach

The hydration properties of halide aqua ions have been investigated combining classical Molecular Dynamics (MD) with Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. Three halide-water interaction potentials recently developed [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)], along with three plausible choices for the value of the absolute hydration free energy of the proton (ΔG{sub hyd}{sup ⊖}[H{sup +}]), have been checked for their capability to properly describe the structural properties of halide aqueous solutions, by comparing the MD structural results with EXAFS experimental data. A very good agreement between theory and experiment has been obtained with one parameter set, namely L{sub E}, thus strengthening preliminary evidences for a ΔG{sub hyd}{sup ⊖}[H{sup +}] value of −1100 kJ mol{sup −1} [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)]. The Cl{sup −}, Br{sup −}, and I{sup −} ions have been found to form an unstructured and disordered first hydration shell in aqueous solution, with a broad distribution of instantaneous coordination numbers. Conversely, the F{sup −} ion shows more ordered and defined first solvation shell, with only two statistically relevant coordination geometries (six and sevenfold complexes). Our thorough investigation on the effect of halide ions on the microscopic structure of water highlights that the perturbation induced by the Cl{sup −}, Br{sup −}, and I{sup −} ions does not extend beyond the ion first hydration shell, and the structure of water in the F{sup −} second shell is also substantially unaffected by the ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Atomic-Scale Characterization of Dilute Dopants in Topological Insulators via STEM–EDS Using Registration and Cell Averaging Techniques

Magnetic dopants in three-dimensional topological insulators (TIs) offer a promising avenue for realizing the quantum anomalous Hall effect (QAHE) without the necessity for an external magnetic field. Understanding the relationship between site occupancy of magnetic dopant elements and their effect on macroscopic property is crucial for controlling the QAHE. By combining atomic-scale energy-dispersive X-ray spectroscopy (EDS) maps obtained by aberration-corrected scanning transmission electron microscopy (AC-STEM) and novel data processing methodologies, including semi-automatic lattice averaging and frame registration, we have determined the substitutional sites of Mn atoms within the 1.2% Mn-doped Sb 2 Te 3 crystal. More importantly, the methodology developed in this study extends beyond Mn-doped Sb 2 Te 3 to other quantum materials, traditional semiconductors, and even electron irradiation sensitive materials.

36 MATERIALS SCIENCE↗

Effect of dilution in the cobalt subsystem on phase transitions in rare-earth cobaltites RBaCo{sub 4–x}M{sub x}O{sub 7} (R = Dy–Er, Yb, Y; M = Al, Zn)

We have experimentally studied the structural and elastic characteristics of rare-earth cobaltites RBaCo{sub 4–x}M{sub x}O{sub 7} (R = Dy–Er, Yb, Y), in which cobalt ions are partly substituted by diamagnetic Al or Zn ions. It was found that small substitution of Co{sup 3+} ions by Al{sup 3+} ions in the YbRBaCo{sub 4–x}M{sub x}O{sub 7} system (x = 0.1, 0.2, 0.5) leads to a rapid decrease and smearing of ΔE(T)/E{sub 0} anomalies of the Young’s modulus in the region of the structural phase transition, which is accompanied by increasing hysteresis. Pure rare-earth cobaltites RBaCo{sub 4}O{sub 7} (R = Dy–Er, Y) exhibit a correlation between the room-temperature structure distortion and hysteresis on the ΔE(T)/E{sub 0} curve in a temperature interval of 80–280 K. In Zn-substituted cobaltites RBaCoZn{sub 3}O{sub 7}, both the hysteresis and ΔE(T)/E{sub 0} anomalies disappear, as do low-temperature sound absorption maxima. This behavior is evidence of the suppression of structural and magnetic phase transitions and the retention of only short-range correlations of the order parameter in Zn-substituted samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗