Local Structural Effects Due to Micronization and Amorphization on an HIV Treatment Active Pharmaceutical Ingredient
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99 GENERAL AND MISCELLANEOUS↗
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Nuclear Structure Effects in the Hyperfine Structure of Muonic Lithium, Beryllium, and Boron
Nuclear structure corrections to hyperfine splitting of energy levels in muonic lithium, beryllium, and boron ions are calculated. Account is taken of the contributions from the two-photon exchange amplitudes, including the vacuum polarization effect, and from the one-photon amplitude, which provide corrections to the nuclear structure and recoil of order α{sup 5} and α{sup 6}. Numerical results for different parametrizations of electromagnetic form factors are compared.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
An analysis of source structure effects in radio interferometry measurements
To begin a study of structure effects, this report presents a theoretical framework, proposes an effective position approach to structure corrections based on brightness distribution measurements, and analyzes examples of analytical and measured brightness distributions. Other topics include the effect of the frequency dependence of a brightness distribution on bandwidth synthesis (BWS) delay, the determination of the absolute location of a measured brightness distribution, and structure effects in dual frequency calibration of charged particle delays. For the 10 measured distributions analyzed, it was found that the structure effect in BWS delay at X-band (3.6 cm) can reach 30 cm, but typically falls in the range of 0 to 5 cm. A trial limit equation that is dependent on visibility was successfully tested against the 10 measured brightness distributions (seven sources). If the validity of this particular equation for an upper limit can be established for nearly all sources, the structure effect in BWS delay could be greatly reduced without supplementary measurements of brightness distributions.
Thomas, J. B.↗
A generalized concept for cost-effective structural design
A generalized concept for cost-effective structural design is introduced. It is assumed that decisions affecting the cost effectiveness of aerospace structures fall into three basic categories: design, verification, and operation. Within these basic categories, certain decisions concerning items such as design configuration, safety factors, testing methods, and operational constraints are to be made. All or some of the variables affecting these decisions may be treated probabilistically. Bayesian statistical decision theory is used as the tool for determining the cost optimum decisions. A special case of the general problem is derived herein, and some very useful parametric curves are developed and applied to several sample structures.
Thomas, J. M.↗
Mechanism by which Tungsten Oxide Promotes the Activity of Supported V 2 O 5 /TiO 2 Catalysts for NO X Abatement: Structural Effects Revealed by 51 V MAS NMR Spectroscopy
Abstract The selective catalytic reduction (SCR) of NO x with NH 3 to N 2 with supported V 2 O 5 (‐WO 3 )/TiO 2 catalysts is an industrial technology used to mitigate toxic emissions. Long‐standing uncertainties in the molecular structures of surface vanadia are clarified, whereby progressive addition of vanadia to TiO 2 forms oligomeric vanadia structures and reveals a proportional relationship of SCR reaction rate to [surface VO x concentration] 2 , implying a 2‐site mechanism. Unreactive surface tungsta (WO 3 ) also promote the formation of oligomeric vanadia (V 2 O 5 ) sites, showing that promoter incorporation enhances the SCR reaction by a structural effect generating adjacent surface sites and not from electronic effects as previously proposed. The findings outline a method to assess structural effects of promoter incorporation on catalysts and reveal both the dual‐site requirement for the SCR reaction and the important structural promotional effect that tungsten oxide offers for the SCR reaction by V 2 O 5 /TiO 2 catalysts.
Jaegers, Nicholas R.↗
The Biological Effectiveness of Accelerated Particles for the Induction of Chromosome Damage: Track Structure Effects and Cytogenetic Signatures of High-LET Exposure
Track structure models predict that at a fixed value of LET, particles with lower charge number, Z will have a higher biological effectiveness compared to particles with a higher Z. In this report we investigated how track structure effects induction of chromosomal aberration in human cells. Human lymphocytes were irradiated in vitro with various energies of accelerated iron, silicon, neon, or titanium ions and chromosome damage was assessed in using three color FISH chromosome painting in chemically induced PCC samples collected a first cell division post irradiation. The LET values for these ions ranged from 30 to 195 keV/micrometers. Of the particles studied, Neon ions have the highest biological effectiveness for induction of total chromosome damage, which is consistent with track structure model predictions. For complex-type exchanges 64 MeV/ u Neon and 450 MeV/u Iron were equally effective and induced the most complex damage. In addition we present data on chromosomes exchanges induced by six different energies of protons (5 MeV/u to 2.5 GeV/u). The linear dose response term was similar for all energies of protons suggesting that the effect of the higher LET at low proton energies is balanced by the production of nuclear secondaries from the high energy protons. All energies of protons have a much higher percentage of complex-type chromosome exchanges than gamma rays, signifying a cytogenetic signature for proton exposures.
George, K.↗
High-throughput small-angle X-ray scattering reveals effective structure factor transitions linked to high-concentration antibody viscosity
High-concentration monoclonal antibody (mAb) formulations are often constrained by elevated viscosity, largely driven by protein–protein interactions, which complicates manufacturing and limits subcutaneous delivery. Early viscosity risk assessment is essential during discovery, yet traditional measurements require large sample volumes, and lack high-throughput capability. Here, we develop a high-throughput small-angle X-ray scattering (SAXS) protocol to detect mAb self-association at dilute concentrations, enabling early predictive insights into high-concentration viscosity. Synchrotron SAXS measurements were conducted for 21 mAbs formulated in a histidine buffer at pH 6.0. An initial subset of 10 mAbs analyzed across 1–150 mg/mL revealed that effective structure factor transitions in the low-q region, indicative of interparticle interactions, consistently emerged below 25 mg/mL. Subsequently, 11 additional mAbs were analyzed at 1–25 mg/mL using automated liquid handling and flow cells to enable high-throughput screening. High-viscosity mAbs exhibited detectable low-q upturns at concentrations ≤10 mg/mL, whereas low-viscosity mAbs showed downturns. A classification criterion based on effective structure factor transitions accurately classified all high- and low-viscosity mAbs at 150 mg/mL, offering a scalable, sample-efficient alternative to conventional methods. These results extend recent findings on the concentration-dependent sensitivity of SAXS to short-range attractions, demonstrating that they can emerge at lower concentrations than previously reported. This study presents the most comprehensive and diverse SAXS dataset for mAbs reported to date within a single formulation, providing a valuable resource for developing and validating coarse-grained models that can more accurately capture intermolecular interactions governing high-concentration solution behavior, thereby enabling rational antibody engineering and improved developability.
36 MATERIALS SCIENCE↗
Solar Flare and IMF Sector Structure Effects in the Lower Ionosphere
About 1% of all sudden ionospheric disturbances (SIDs) observed at the Panska Ves Observatory (Czechoslovakia), were found to be not of solar-XUV origin. Among them, the very rare SWF events (observed at L = 2.4) of corpuscular origin are the most interesting. The IMF sector structure effects in the midlatitude lower ionosphere are minor in comparison with effects of solar flares, geomagnetic storms, etc. There are two basic types of effects. The first type is a disturbance, best developed in geomagnetic activity, and observed in the night-time ionosphere. It can be interpreted as a response to sector structure related changes of geomagnetic (= magnetospheric) activity. The other type is best developed in the tropospheric vorticity area index and is also observed in the day-time ionosphere in winter. This effect is quietening in the ionosphere as well as troposphere. While the occurrence of the former type is persistent in time, the latter is severely diminished in some periods. All the stratosphere, the 10-mb level temperature and height above Berlin-Tempelhof do not display any observable IMF section structure effect.
Lastovicka, J.↗
Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion‐Substituted Zirconia Surfaces
Abstract For oxygen reduction reaction (ORR), the surface adsorption energies of O and OH* intermediates are key descriptors for catalytic activity. In this work, we investigate anion‐substituted zirconia catalyst surfaces and determine that adsorption energies of O and OH* intermediates is governed by both structural and electronic effects. When the adsorption energies are not influenced by the structural effects of the catalyst surface, they exhibit a linear correlation with integrated crystal orbital Hamiltonian population (ICOHP) of the adsorbate‐surface bond. The influence of structural effects, due to the re‐optimisation slab geometry after adsorption of intermediate species, leads to stronger adsorption of intermediates. Our calculations show that there is a change in the bond order to accommodate the incoming adsorbate species which leads to stronger adsorption when both structural and electronic effects influence the adsorption phenomena. The insights into the catalyst‐adsorbate interactions can guide the design of future ORR catalysts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Size and Structure Effects of Carbon-Supported Ruthenium Nanoparticles on Waste Polypropylene Hydrogenolysis Activity, Selectivity, and Product Microstructure
Hydrogenolysis of plastic waste using Ru-based catalysts is promising for deconstructing polyolefins into lower molecular weight products. Yet, the effect of catalyst atomic structure and size on activity and product selectivity is poorly understood. Herein, we expose the effect of metal particle size and atomic structure on isotactic-polypropylene (i-PP) hydrogenolysis over Ru supported on carbon. Despite similar molecular weight distributions of solid and liquid products, their physical properties are distinct due to different chain regio-irregular CH3 sequences of steric pentads containing racemo configurations. We propose that i-PP hydrogenolysis entails an interplay of C–C bond scission and stereoisomerization. The active site’s local electronic environment and structure dictate the former, whereas polymer–catalyst surface interactions creating suitable polymer conformations control the latter. C–C scission and stereoisomerization are structure-sensitive. Small, disordered nanoclusters are effective in C–C bond scission, whereas larger metal nanoparticles promote stereoisomerization. Finally, we hypothesize that a heterogeneous distribution of metal active sites is essential for deconstruction and product (lubricant base oil) quality control.
36 MATERIALS SCIENCE↗
Structural Effects of Postulated Hydrogen Explosions in Process Piping and Vessels - 20274
At Savannah River Site (SRS), preparations to startup new liquid waste operations and recent advances in understanding thermolytic hydrogen generation have led to several recent studies on the structural effects of postulated hydrogen explosions. This paper reports on seven representative piping and vessel cases that are evaluated for deflagrations, detonations, and deflagration-to-detonation transition (DDT) assuming the initial mixture is stoichiometric hydrogen and air. The evaluations are based on the approach used by the Department of Defense for analyzing structures subjected to accidental explosions and include inelasticity, dynamic structural amplification, and material strain-rate effects. Evaluation criteria consider the potential for repeated explosions causing fatigue but also consider that some degree of permanent plastic deformation is acceptable as long as rupture is prevented. Specific conclusions depend on the assumed pre-ignition pressure. If the pre-ignition pressure is atmospheric and if the components are designed to a code from the American Society of Mechanical Engineers, the components evaluated are expected to plastically deform but not rupture under the explosion scenarios considered. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Computational Analysis of Anode and Cathode Structuring Effects on Charge and Discharge in Graphite|LiNi 0.6 Mn 0.2 Co 0.2 O 2 Batteries
Structured electrodes (SEs) improve the rate capability of Lithium-ion batteries by engineering micrometer-scale electrolyte regions into the electrode, promoting rapid ionic transport. Prior research has focused on structuring one electrode (anode or cathode) with an analysis on either the charge or discharge performance. We present a holistic study using three-dimensional models to investigate the isolated effects of structuring either electrode and the combined effects of structuring both electrodes on the charge and discharge capacity of single-layer cells at 4 C and 6 C. Volumetric and gravimetric discharge energy density (Wh/L stack and Wh/kg stack ) and charge capacity (Ah/kg stack and Ah/L stack ) are evaluated for multi-layer pouch cell stacks. Pairing SE anodes with SE cathodes demonstrated improvements up to 15% in discharge Wh/kg stack and up to 33% in charge Ah/kg stack over a conventional cell; Energy required to charge per Ah/kg stack was improved by 13%–14%. SE cathodes paired with a conventional anode exhibited improvements of 0.3%–22% across all performance metrics evaluated. Conversely, pairing a SE anode with a conventional cathode demonstrated improved charge capacity up to 13% but showed a 2%–23% lower discharge energy density. The importance of aligning SEs in a cell from a performance and manufacturing perspective is also analyzed.
25 ENERGY STORAGE↗
Local structure effects of carbon-doping on the phase change material Ge 2 Sb 2 Te 5
Ge 2 Sb 2 Te 5 is used in phase change memory, a nonvolatile memory technology, due to its phase change properties. The primary advantage of phase change memory over the state-of-the-art (flash memory) is its simple and small device geometry, which allows for denser nodes and lower power consumption. In phase change memory, resistive heating induces fast switching between the high resistance amorphous and low resistance crystalline phases, corresponding to storage of low and high digital states, respectively. However, the instability of the amorphous phase of Ge 2 Sb 2 Te 5 presents issues with processing and long-term data storage; such issues can be resolved by C doping, which stabilizes the amorphous phase and raises the crystallization temperature. To better understand the local structural effects of C doping on Ge 2 Sb 2 Te 5 , in situ Ge K-edge X-ray absorption spectroscopy measurements were taken during heating of films with various C doping concentrations. Here, the range of structural transformation temperatures derived from X-ray absorption near-edge structure analysis across the C doping series proved narrower than crystallization temperatures reported in similar in situ X-ray diffraction experiments, which may reflect changes in local structure that precede long-range ordering during crystallization. In addition, rigorous extended X-ray absorption fine structure fitting across and between temperature series revealed effects of C doping on the rigidity of Ge–Te bonds at low (2 at% and 4 at%) C concentrations.
Langhout, John D.↗
Multiscale Understanding of Surface Structural Effects on High-Temperature Operational Resiliency of Layered Oxide Cathodes
The worldwide energy demand in electric vehicles and the increasing global temperature have called for development of high-energy and long-life lithium-ion batteries (LIBs) with improved high temperature operational resiliency. However, current attention has been mostly focused on cycling aging at elevated temperature, leaving considerable gaps of knowledge in the failure mechanism and practical control of abusive calendar aging and thermal runaway that are highly related to the eventual operational lifetime and safety performance of LIBs. Herein, using a combination of various in situ synchrotron X-ray and electron microscopy techniques, we report a multiscale understanding of surface structure effects involved in regulating the high temperature operational tolerance of polycrystalline Ni-rich layered cathodes. Our results collectively show that an ultraconformal poly (3,4-ethylenedioxythiophene) coating can effectively prevent LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathode from undesired phase transformation and transition metal dissolution on the surface, atomic displacement and dislocations within primary particles, intergranular cracking along the grain boundaries within secondary particles, and intensive bulk oxygen release during high state-of-charge and high temperature aging. As a result, the present work highlights the essential role of surface structure controls in overcoming the multiscale degradation pathways of high-energy battery materials at extreme temperature.
25 ENERGY STORAGE↗
Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane
Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Vertical-structure effects on planetary microwave brightness temperature measurements - Applications to the lunar regolith
An attempt to constrain the effects of vertical variations in dielectric properties on lunar microwave observations is presented. A numerical approach for deriving the reflectivity and microwave weighting function of a vertically varying half-space is used, assuming variance in the dielectric properties with depth only, and negligible magnetic effects. The cases of continuous and stratified models of vertical structures are discussed, and a concentration of emitted energy in upper layers is found. The total emitted energy oscillates, varying with the thickness of the upper soil layer, but averaging out interference effects due to random variations in the substrate depth. Consideration is also given to the vertical structure effects on the lunation-mean disk-center brightness temperature, its variations, and the regolith electrical loss, and predicted reflectivity effects by feasible models of the lunar regolith dielectric profile.
Keihm, S. J.↗
Assessment of inflow control structure effectiveness and design system development
Inflow control structures used during static testing of fans are shown to minimize inflow distortions and thus stimulate the inflight flow field and noise generating mechanisms. Acoustic tests are conducted on a Pratt and Whitney aircraft JT9D engine with and without an inflow control structure. Raw data are corrected to 77 deg, and time is averaged over 0.5 second intervals. Use of an inflow control structure is found to significantly reduce blade passage frequency tone, while having little effect on twice blade passage frequency tones, and significantly improves agreement between static data projected to flight and flight data for the blade passage frequency fan tone. A design system is also presented, which prescribes structure shape, size and construction.
Peracchio, A. A.↗
Effect of Block Length and Side Chain Length Ratios on Determining a Multicompartment Micelle Structure
Previous work has identified the importance of the lipophilic-fluorophilic block length ratio R l in predicting the morphology of linear lipophilic-hydrophilic-fluorophilic (hereafter referred to as BAC) micelle systems. Here, a generalized form R of this structural parameter is developed that makes no assumption of BAC triblock copolymer linearity, while still providing accurate predictions of micelle morphology. Here, the morphologies of BAC micelles formed by triblock copolymers with R <<1 or R >>1 have similar features, with the only notable difference being an inversion of the lipophilic and fluorophilic regions. A destabilization of the single-core micelle structure occurs as R approaches unity from either direction. Finally, the extent to which micelle morphology depends on polymer architecture instead of composition alone is examined, with decreased patchiness observed in BAC systems with very long block lengths. Through modification of both the R-value and the polymer architecture, the micelle morphology can be effectively tuned for use in immobilized catalysis and nanoreactor applications.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗