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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Ultrafast dynamics of acetone photooxidation on TiO 2 (110)

Using light energy to drive chemical reactions on semiconductor surfaces is the basis for technological applications ranging from the removal of organic pollutants to the generation of renewable solar fuels, yet our understanding of the mechanisms has been hindered by the multistep nature of the process and the wide range of time scales over which it occurs (femtoseconds to seconds). In this work, we use ultrafast laser pump-probe techniques to follow the time evolution of substrate-induced photooxidation of acetone on a titania surface. A UV light at 260 nm initiates carrier-induced fragmentation of adsorbed acetone on a TiO 2 (110) surface that was pretreated with oxygen. The photoreaction results in the ejection of methyl radicals into the gas-phase that are detected by the probe pulse via resonant multiphoton ionization. The time evolution of the methyl radicals leaving the surface exhibits ultrafast rise times, 300–700 fs, followed by a more gradual rise that plateaus by 10 ps, with faster rates at a low acetone coverage. Furthermore, these results are interpreted in terms of a time-dependent rate expression and a mechanism in which the fragmentation of the acetone surface species is driven by interactions with nonequilibrium, “hot” holes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Chromosome Model reveals Dynamic Redistribution of DNA Damage into Nuclear Sub-domains

Several proteins involved in the response to DNA double strand breaks (DSB) form microscopically visible nuclear domains, or foci, after exposure to ionizing radiation. Radiation-induced foci (RIF) are believed to be located where DNA damage is induced. To test this assumption, we analyzed the spatial distribution of 53BP1, phosphorylated ATM and gammaH2AX RIF in cells irradiated with high linear energy transfer (LET) radiation. Since energy is randomly deposited along high-LET particle paths, RIF along these paths should also be randomly distributed. The probability to induce DSB can be derived from DNA fragment data measured experimentally by pulsed-field gel electrophoresis. We used this probability in Monte Carlo simulations to predict DSB locations in synthetic nuclei geometrically described by a complete set of human chromosomes, taking into account microscope optics from real experiments. As expected, simulations produced DNA-weighted random (Poisson) distributions. In contrast, the distributions of RIF obtained as early as 5 min after exposure to high LET (1 GeV/amu Fe) were non-random. This deviation from the expected DNA-weighted random pattern can be further characterized by relative DNA image measurements. This novel imaging approach shows that RIF were located preferentially at the interface between high and low DNA density regions, and were more frequent in regions with lower density DNA than predicted. This deviation from random behavior was more pronounced within the first 5 min following irradiation for phosphorylated ATM RIF, while gammaH2AX and 53BP1 RIF showed very pronounced deviation up to 30 min after exposure. These data suggest the existence of repair centers in mammalian epithelial cells. These centers would be nuclear sub-domains where DNA lesions would be collected for more efficient repair.

Costes, Sylvain V.↗
DOE OSTI2023

Relaxation dynamics of water in the vicinity of cellulose nanocrystals

Water molecules near cellulose nanocrystals (CNCs; produced via the sulfuric acid-catalyzed hydrolysis of wood pulp) are believed to relax slower than those in the bulk liquid, which may result in unique properties of CNC aqueous dispersions. Herein this study analyzed the polarization behavior of water molecules in CNC aqueous dispersions and other reference samples using a dielectric relaxation spectroscopy (DRS) technique in the microwave frequency range (0.2–20 GHz). As the CNC concentration increases, two slow relaxation components become prominent. The comparison with DRS data of aqueous dispersions of nanoporous silica, polyvinyl alcohol (PVA), and hairy CNC (HCNC) with amorphous chains protruding from both ends suggested that these slow relaxation modes of water near CNC surfaces cannot be attributed to direct hydrogen bonding interactions with the hydroxyl (OH) groups exposed and immobilized at the solid surface. Instead, they are similar to the water molecules interacting with OH groups attached to flexible polymer chains. Molecular dynamics (MD) simulations of the polarization behavior of water near the (110) facet of cellulose Iβ crystals confirmed that the interactions of water molecules with the cellulose crystal surface do not cause slower relaxations in the frequency range studied via the DRS. These results indicated that the CNC surface cannot be depicted with the crystallographic facets of cellulose Iβ; instead, it resembles a polymer-brush surface on which the short glucan residues or fragments of the strong acid-catalyzed hydrolysis process are swollen and extended into the aqueous phase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Determination of the collisional energy transfer distribution responsible for the collision-induced dissociation of NO 2 with Ar

Collisional energy transfer is an essential aspect of chemical reactivity and maintenance of thermal equilibrium. We report the shape (energy-dependence) of the collisional energy transfer probability function for collisions of vibrationally excited NO 2 entrained in a molecular beam and photoexcited to within 40 cm -1 of its dissociation threshold. The internally excited molecules undergo collisions with Ar atoms in a crossed beam apparatus. Dissociative collisions rapidly produce the NO(J) fragment, which is observed by velocity-mapped ion imaging and REMPI techniques. The measured collisional energy transfer function is obtained via energy conservation and is compared with the results of classical trajectory calculations. Good agreement between the theory and experiment is found for collisions that transfer small amounts of energy, but the theory predicts a higher likelihood of energetic collisions than is observed experimentally. We explore possible explanations for this discrepancy in the dynamics of the collision excitation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Production of fine structures in type III solar radio bursts due to turbulent density profiles

Magnetic reconnection events in the corona release energetic electron beams along open field lines, and the beams generate radio emission at multiples of the electron plasma frequency f{sub p} to produce type III solar radio bursts. Type III bursts often exhibit irregularities in the form of flux modulations with frequency and/or local temporal advances and delays, and a type IIIb burst represents the extreme case where a type III burst is fragmented into a chain of narrowband features called striae. Remote and in situ spacecraft measurements have shown that density turbulence is ubiquitous in the corona and solar wind, and often exhibits a Kolmogorov power spectrum. In this work, we numerically investigate the effects of one-dimensional macroscopic density turbulence (along the beam direction) on the behavior of type III bursts, and find that this turbulence produces stria-like fine structures in the dynamic spectra of both f{sub p} and 2 f{sub p} radiation. Spectral and temporal fine structures in the predicted type III emission are produced by variations in the scattering path lengths and group speeds of radio emission, and in the locations and sizes of emitting volumes. Moderate turbulence levels yield flux enhancements with much broader half-power bandwidths in f{sub p} than 2 f{sub p} emission, possibly explaining the often observed type IIIb-III harmonic pairs as being where intensifications in 2 f{sub p} radiation are not resolved observationally. Larger turbulence levels producing trough-peak regions in the plasma density profile may lead to broader, resolvable intensifications in 2 f{sub p} radiation, which may account for the type IIIb-IIIb pairs that are sometimes observed.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2020

Exogenic Basalt on Asteroid (101955) Bennu

When rubble-pile asteroid 2008 TC3 impacted Earth on October 7, 2008, the recovered rock fragments indicated that such asteroids can contain exogenic material. However, spacecraft missions to date have only observed exogenous contamination on large, monolithic asteroids that are impervious to collisional disruption. Here we report the presence of meter-scale exogenic boulders on the surface of near-Earth asteroid (101955) Bennu - the 0.5-km, rubble-pile target of the OSIRIS-REx mission which has been spectroscopically linked to the CM carbonaceous chondrite meteorites. Hyperspectral data indicate that the exogenic boulders have the same distinctive pyroxene composition as the howardite-eucrite-diogenite (HED) meteorites that come from (4) Vesta, a 525-km diameter asteroid that has undergone differentiation and extensive igneous processing. Delivery scenarios include the infall of Vesta fragments directly onto Bennu or indirectly onto Bennu’s parent body, where the latter’s disruption created Bennu from a mixture of endogenous and exogenic debris. Our findings demonstrate that rubble-pile asteroids can preserve evidence of inter-asteroid mixing that took place at macroscopic scales well after planetesimal formation ended. Accordingly, the presence of HED-like material on the surface of Bennu provides previously unrecognized constraints on the collisional and dynamical evolution of the inner main belt.

Asteroids↗
DOE OSTI2018

Effect of niobium interlayer in dissimilar friction stir welding of aluminum to titanium

Highlights: • In the present study, FSW of Al to Ti with Nb interlayer has been characterized. • Fragmentation and distribution of Nb and Ti have been correlated with properties. • Ternary mixing and chemical reaction reduced the brittleness of the joint. • Al in the weld nugget showed a gradient in microstructural features. • The weld with Nb interlayer exhibited higher ductility. - Abstract: The most important issue associated with dissimilar welding is the formation of detrimental intermetallics and consequent reduction in mechanical properties of the weld. It was expected that addition of an interlayer would modify the pattern of the intermetallic formation. The present investigation deals with Friction Stir Welding of aluminum (Al) to titanium (Ti) in presence of niobium (Nb) interlayer. X-ray Computed Tomography results highlighted that fine particles of both Ti and Nb are homogeneously distributed. Large Ti particles are substantially fragmented whereas large Nb particles remain as flakes. Microstructural features of the nugget zone indicated a complex mixing of materials. Jointing had been perceived through elemental diffusion at the interfaces of Al/Ti and Ti/Nb. However, Nb restricted the reaction between Al and Ti, and acted as an efficient interlayer to retard the formation of brittle Al{sub 3}Ti intermetallic phase. Mechanisms of microstructural evolution in Al side of the weld have been identified as Dynamic Recovery, Dynamic Recrystallization and particle stimulated nucleation. Significant improvement in the tensile ductility had been observed due to the presence of finer particles. The presence of Nb in the weld nugget influences the microstructural evolution and tensile properties of the weld by reducing the formation of intermetallics.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Acrylic Triblock Copolymers Incorporating Isosorbide for Pressure Sensitive Adhesives

In this work, a new monomer acetylated acrylic isosorbide (AAI) was prepared in two steps using common reagents without the need for column chromatography. Free radical polymerization of AAI afforded poly(acetylated acrylic isosorbide) (PAAI), which exhibited a glass transition temperature ( T g ) = 95 °C and good thermal stability ( T d , 5% weight loss; N 2 = 331 °C, air = 291 °C). A series of ABA triblock copolymers with either poly( n -butyl acrylate) (PnBA) or poly(2-ethylhexyl acrylate) (PEHA) as the low T g midblocks and PAAI as the high T g end blocks were prepared using Reversible Addition–Fragmentation chain Transfer (RAFT) polymerization. The triblock copolymers ranging from 8–24 wt % PAAI were evaluated as pressure sensitive adhesives by 180° peel, loop tack, and static shear testing. While the PAAI-PEHA-PAAI series exhibited poor adhesive qualities, the PAAI-PnBA-PAAI series of triblock copolymers demonstrated peel forces up to 2.9 N cm –1 , tack forces up to 3.2 N cm –1 , and no shear failure up to 10 000 min. Dynamic mechanical analysis indicated that PAAI-PEHA-PAAI lacked the dissipative qualities needed to form an adhesive bond with the substrate, while the PAAI-PnBA-PAAI series exhibited a dynamic mechanical response consistent with related high performing PSAs.

2-Ethylhexyl acrylate↗
DOE OSTI2024

Development of Data Reporting Standards for High-Temperature Gas-cooled Reactor (HTGR) Nuclear Energy University Program (NEUP) Thermal-Fluid Experiments

Since 2009, the U.S. Department of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University Program (NEUP) has been at the forefront of nuclear research, specifically concentrating on advancing high-temperature gas-cooled reactor (HTGR) technologies. By Fiscal Year 2023, NEUP has authorized 35 projects dedicated to HTGR research, each contributing significantly to the enhancement of our understanding of this technology. The outcomes of these diverse projects have been disseminated through final NEUP reports, peer-reviewed journal articles, and presentations at academic conferences, forming a comprehensive tapestry of knowledge. Despite the substantial value of these findings, their dissemination has been fragmented, posing challenges for accessibility to researchers and policymakers and leading to underutilization of DOE investments. Recognizing this critical gap and its potential consequences for the future of nuclear research, the Advanced Reactor Technologies (ART) Gas-Cooled Reactor (GCR) program conducted an extensive survey of completed and ongoing HTGR NEUP projects. This survey enabled the compilation of crucial data, resulting in the development of a specialized public-access database tailored for computational fluid dynamics and system code validation, specifically designed for HTGR applications. However, the data collection process revealed a significant challenge in central data organization due to individual researchers from different institutes employing varying logics and preferences for recording and documenting experimental data. Consequently, an urgent need has been identified to establish a standardized reporting format for HTGR experimental projects. Addressing this issue is essential for enhancing collaboration, maximizing the impact of DOE investments, and ensuring the seamless advancement of HTGR technologies in nuclear research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

HTGR Validation: NEUP Survey and Database - Data Reporting Standard for HTGR Thermal-Fluid Experiments

Since 2009, the U.S. Department of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University Program (NEUP) has been at the forefront of nuclear research, specifically concentrating on advancing high-temperature gas-cooled reactor (HTGR) technologies. By Fiscal Year 2024, NEUP has authorized 36 projects dedicated to HTGR research, each contributing significantly to the enhancement of our understanding of this technology. The outcomes of these diverse projects have been disseminated through final NEUP reports, peer-reviewed journal articles, and presentations at academic conferences, forming a comprehensive tapestry of knowledge. Despite the substantial value of these findings, their dissemination has been fragmented, posing challenges for accessibility to researchers and policymakers and leading to underutilization of DOE investments. Recognizing this critical gap and its potential consequences for the future of nuclear research, the Advanced Reactor Technologies (ART) Gas-Cooled Reactor (GCR) program conducted an extensive survey of completed and ongoing HTGR NEUP projects. This survey enabled the compilation of crucial data, resulting in the development of a specialized public-access database tailored for computational fluid dynamics and system code validation, specifically designed for HTGR applications. However, the data collection process revealed a significant challenge in central data organization due to individual researchers from different institutes employing varying logics and preferences for recording and documenting experimental data. Consequently, an urgent need has been identified to establish a standardized reporting format for HTGR experimental projects. Addressing this issue is essential for enhancing collaboration, maximizing the impact of DOE investments, and ensuring the seamless advancement of HTGR technologies in nuclear research.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Shock response of He bubbles in single crystal Cu

With large-scale molecular dynamics simulations, we investigate shock response of He nanobubbles in single crystal Cu. For sufficient bubble size or internal pressure, a prismatic dislocation loop may form around a bubble in unshocked Cu. The internal He pressure helps to stabilize the bubble against plastic deformation. However, the prismatic dislocation loops may partially heal but facilitate nucleation of new shear and prismatic dislocation loops. For strong shocks, the internal pressure also impedes internal jetting, while a bubble assists local melting; a high speed jet breaks a He bubble into pieces dispersed among Cu. Near-surface He bubbles may burst and form high velocity ejecta containing atoms and small fragments, while the ejecta velocities do not follow the three-dimensional Maxwell-Boltzmann distributions expected for thermal equilibrium. The biggest fragment size deceases with increasing shock strength. With a decrease in ligament thickness or an increase in He bubble size, the critical shock strength required for bubble bursting decreases, while the velocity range, space extension and average velocity component along the shock direction, increase. Small bubbles are more efficient in mass ejecting. Compared to voids and perfect single crystal Cu, He bubbles have pronounced effects on shock response including bubble/void collapse, Hugoniot elastic limit (HEL), deformation mechanisms, and surface jetting. HEL is the highest for perfect single crystal Cu with the same orientations, followed by He bubbles without pre-existing prismatic dislocation loops, and then voids. Complete void collapse and shear dislocations occur for embedded voids, as opposed to partial collapse, and shear and possibly prismatic dislocations for He bubbles. He bubbles lower the threshhold shock strength for ejecta formation, and increase ejecta velocity and ejected mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10{sup 3}-10{sup 5} molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

We consider a problem of extrapolating the collision properties of a large polyatomic molecule A–H to make predictions of the dynamical properties for another molecule related to A–H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A–X. We assume that the effect of the −H →−X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values which corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C{sub 6}H{sub 5}CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He — C{sub 6}H{sub 6} collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C{sub 6}H{sub 5}CN with He.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interpretative 3D MHD modelling of deuterium SPI into a JET H-mode plasma

Abstract The pre-thermal quench (pre-TQ) dynamics of a pure deuterium ( D 2 ) shattered pellet injection (SPI) into a 3 MA / 7 MJ JET H-mode plasma is studied via 3D non-linear MHD modelling with the JOREK code. The interpretative modelling captures the overall evolution of the measured density and radiated power. The simulations also identify the importance of the drifts of ablation plasmoids towards the tokamak low field side (LFS) and the impurities in the background plasma in fragment penetration, assimilation, radiative cooling and MHD activity in D 2 SPI experiments. It is found that plasmoid drifts lead to an about 70% reduction of the central line-integrated density (compared to a simulation without drifts) in the JET D 2 SPI discharge considered. Impurities that pre-exist before the SPI as well as those from possible impurity influxes related to the SPI are shown to dominate the radiation in the considered discharge. With inputs from JOREK simulations, modelling with the Lagrangian particle-based pellet code PELOTON reproduces the deviation of the SPI fragments in the direction of the major radius as observed by the fast camera. This confirms the role of rocket effects and plasmoid drifts in the considered discharge and reinforces the validity of the JOREK modelling. The limited core density rise due to plasmoid drifts and the strong radiative cooling and MHD activity with impurities (depending on their species and concentration) could limit the effectiveness of LFS D 2 SPI in runaway electron avoidance and are worth considering in the design of the ITER disruption mitigation system.

Physics↗
NASA NTRS2017

Formation and Past Evolution of the Showers of 96P/Machholz Complex

In this work we model the dynamical evolution of meteoroid streams of comet 96P/Machholz, and the largest member of the Marsden sunskirters, comet P/1999 J6. We simultaneously fit the characteristics of eight meteor showers which have been proposed to be linked to the complex, using observations from a range of techniques - visual, video, TV and radar. The aim is to obtain a self-consistent scenario of past capture of a large comet into a short-period orbit, and its subsequent fragmentation history. Moreover, we also aim to constrain the dominant parent of these showers. The fit of our simulated shower characteristics to observations is consistent with the scenario of a capture of a proto-comet 96P/Machholz by Jupiter circa 20000 BCE (Before Christian Era), and a subsequent major breakup around 100-950 CE (Christian Era) which resulted in the formation of the Marsden group of comets. We find that the Marsden group of comets are not the immediate parents of the daytime Arietids and Northern and Southern delta-Aquariids, as previously suggested. In fact, the hypothesis that the Northern delta-Aquariids are related to the Marsden group of comets is not supported by this study. The bulk of the observational characteristics of all eight showers can be explained by meteoroid ejection primarily from comet 96P/Machholz between 10000 BCE and 20000 BCE. Assuming the Marsden group of comets originated between 100 CE-950 CE, we conclude that sunskirting comets contribute mainly to the meteoroid stream near the time of the peak of the daytime Arietids, Southern delta-Aquariids, kappa-Velids. Finally, we find that the meteor showers identified by Babadzhanov and Obrubov (1992) as the alpha-Cetids, the Ursids and Carinids correspond to the daytime lambda-Taurids, the November iota-Draconids or December alpha-Draconids and the theta-Carinids.

Abedin, Abedin↗
DOE OSTI2012

X-ray Vision for Aerosol Scientists: LCLS Snapshots of Soot (Narrated)

This short conceptual animation depicts how scientists can now simultaneously capture fractal morphology (structure), chemical composition and nanoscale imagery of individual aerosol particles in flight. These particles, known as "PM2.5" because they are smaller than 2.5 microns in diameter, affect climate by interacting with sunlight and impact human health by entering the lungs. The single LCLS laser pulses travel to the Atomic, Molecular and Optical Sciences (AMO) laboratory in the Near Experimental Hall. As we zoom in, we see deep inside a simplified aerosol inlet, where the complex fractal structure of the soot particles, each one completely unique, is shown. Individual soot particles are then delivered into the pulses of the LCLS beam, which destroys them. X-rays are scattered to the detector before the particle is destroyed, giving information about the morphology of the particle. Ion fragments released in the explosion are sent into a mass spectrometer, which measures their mass-to-charge ratio -- giving scientists information about the chemical composition of the particle. Many different particles are analyzed in this manner, allowing scientists to probe variations in the particles due to changes in their environment before being sent through the aerosol inlet. The final visual of aerosols emitted from a factory is representative of the goal that such LCLS aerosol dynamics experiments can provide critical feedback into modeling and understanding combustion, aerosol processes in manufacturing or aerosol effects on climate change.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Mechanisms for hyperthermal polyatomic hydrocarbon modification of PMMA surfaces from molecular dynamics simulations

Classical molecular dynamics simulations are performed to determine the mechanisms by which hyperthermal hydrocarbon polyatomics, which are present in low-energy plasmas, chemically modify polymer surfaces. In particular, C 2 H, CH 3 , and C 3 H 5 are deposited on an amorphous poly (methyl methacrylate) (PMMA) substrate with kinetic energies of 4, 10, 25, and 50 eV and compared to the deposition of H at the same energies. The short-range forces on the atoms are determined using the second generation reactive empirical many-body potential, while the long-range forces are determined using a Lennard-Jones potential. The simulations predict that at all these incident energies, the chemical modification of the PMMA is limited to within a nanometer of the surface. Atoms, fragments, and incident polyatomics are further predicted to chemically attach to specific sites on the PMMA monomers at low energies and to attach to a wider range of sites at higher energies. However, no appreciable cross-linking between polymer chains is predicted to occur. Variation in the penetration depth of the deposited polyatomics or H is correlated to differences in their size and bond saturation. The greatest extent of chemical modification of the PMMA surface slab is achieved for C 2 H deposition with 50 eV of kinetic energy.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure of the human factor VIII C2 domain in complex with the 3E6 inhibitory antibody

Blood coagulation factor VIII is a glycoprotein cofactor that is essential for the intrinsic pathway of the blood coagulation cascade. Inhibitory antibodies arise either spontaneously or in response to therapeutic infusion of functional factor VIII into hemophilia A patients, many of which are specific to the factor VIII C2 domain. The immune response is largely parsed into “classical” and “non-classical” inhibitory antibodies, which bind to opposing faces cooperatively. In this study, the 2.61 Å resolution structure of the C2 domain in complex with the antigen-binding fragment of the 3E6 classical inhibitory antibody is reported. The binding interface is largely conserved when aligned with the previously determined structure of the C2 domain in complex with two antibodies simultaneously. Further inspection of the B factors for the C2 domain in various X-ray crystal structures indicates that 3E6 antibody binding decreases the thermal motion behavior of surface loops in the C2 domain on the opposing face, thereby suggesting that cooperative antibody binding is a dynamic effect. Furthermore, understanding the structural nature of the immune response to factor VIII following hemophilia A treatment will help lead to the development of better therapeutic reagents.

60 APPLIED LIFE SCIENCES↗