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At least 1,531 records · Page 85

Neutron Resonance Theory for Nuclear Reactor Applications: Modern Theory and Practices.

The neutron resonance phenomena constitute one of the most fundamental subjects in nuclear physics as well as in reactor physics. It is the area where the concepts of nuclear interaction and the treatment of the neutronic balance in reactor fuel lattices become intertwined. The latter requires the detailed knowledge of resonance structures of many nuclides of practical interest to the development of nuclear energy. The most essential element in reactor physics is to provide an accurate account of the intricate balance between the neutrons produced by the fission process and neutrons lost due to the absorption process as well as those leaking out of the reactor system. The presence of resonance structures in many major nuclides obviously plays an important role in such processes. There has been a great deal of theoretical and practical interest in resonance reactions since Fermi’s discovery of resonance absorption of neutrons as they were slowed down in water. The resonance absorption became the center of attention when the question was raised as to the feasibility of the self-sustaining chain reaction in a natural uranium-fueled system. The threshold of the nuclear era was crossed almost eighty years ago when Fermi and Szilard observed that a substantial reduction in resonance absorption is possible if the uranium was made into the form of lumps instead of a homogeneous mixture with water. In the West, the first practical method for estimating the resonance escape probability in a reactor cell was pioneered by Wigner et al in early forties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Final Technical Report: DE-FG02-92ER14263 - Experiments in Ultracold Molecules

This grant supported experimental research in fundamental atomic, molecular, and optical physics. The project spanned a 25-year period, from 5/1/92 - 3/31/17. Specifically, the work involved interactions between atoms which were laser cooled to extremely low temperatures, less that 1 mK above absolute zero. Early in the project, the focus of the research was on studying ultracold collisions which occurred naturally in laser traps. This evolved into controlling these collisions, eventually leading into coherent control of the collisions with frequency-chirped laser light. The emphasis then switched to the formation of ultracold molecules from ultracold atoms by a specific type of ultracold collision: photoassociation. This laser-induced molecule formation was done with frequency-chirped light, maintaining the theme of coherent control on nanosecond time scales. The support from the grant was used to pay salaries of the PI, postdocs, and graduate students; for travel to professional meetings; and to purchase the equipment and supplies necessary to carry out the experiments. Results of the research were reported at conferences and published in peer-reviewed journals.

74 ATOMIC AND MOLECULAR PHYSICS↗

Precision Measurements of Electron-Proton Elastic Scattering Cross Sections at Large Q2

The electromagnetic form factors are fundamental quantities characterizing the internal structure of the nucleon. Their measurements have provided significant insight into the spatial distribution and interaction of quarks inside the proton. The knowledge of high Q2 form factors proves essential in understanding the properties of quantum chromodynamics in the transition region from non-perturbative to perturbative behavior. It also provides important links to generalized parton distributions, which describe the three-dimensional structure of hadrons at the parton level. In view of the significant theoretical research activities in this field, high quality experimental data are crucial for providing stringent tests and benchmarks to guide and test different models. The form factors can be accessed in experiments by measuring elastic scattering of electrons off a hydrogen target. Experiment E12-07-108, which took place at the Thomas Jefferson National Accelerator Facility, conducted precise measurements of the unpolarized e-p elastic scattering cross section over a Q2 range of 0.6-16.5 GeV2 . This thesis presents the results for 7 kinematic settings with total uncertainties that are 1.5 times smaller than those of the existing data at large Q2 . The proton magnetic form factors were extracted using a parameterization of the form factor ratio obtained from recent polarized e-p scattering experiments. Comparisons to existing global and phenomenological fits are presented.

Ou, Longwu↗

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

This project is part of an ongoing and long-term collaboration among Alexandra Navrotsky (who moved recently from UC Davis to Arizona State University), Nancy Ross at Virginia Tech, and Brian Woodfield at Brigham Young University (BYU) on the thermodynamics and lattice dynamics of nanophase and porous materials. Navrotsky emphasizes energetics of formation and guest molecule sorption by ambient and high temperature calorimetry, Woodfield contributes cryogenic heat capacity measurements, and Ross uses inelastic neutron scattering, X-ray and neutron diffraction, and high pressure studies to probe lattice dynamics and phase transitions. Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size.

36 MATERIALS SCIENCE↗

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. The report below summarizes the work done at UC Davis, which is complemented by work done at BYU (Woodfield) and Virginia Tech (Ross).

36 MATERIALS SCIENCE↗

The energetics and dynamics of confinement in flexible frameworks and molecular confinement

Porous frameworks form the chemical and structural basis for critical technologies in separations, catalysis, nuclear waste containment and biomedical applications. Hundreds of zeolites and metal organic frameworks (MOFs) have been synthesized, and their ability to separate and store hydrogen, methane and carbon dioxide has been investigated both experimentally and theoretically. Nevertheless, a fundamental and systematic molecular-level understanding of the thermodynamic and structural factors governing the stability and guest-host interactions in these materials lags behind focused studies of specific systems. Because the guest molecules interact with each other and with the host framework, molecular confinement is a finely balanced and complex phenomenon. The ability of the guest molecules to bind and diffuse through the pores is determined by the nature of the host framework which, in turn, responds to the nature and concentration of guest molecules and to pressure and temperature. The work explores how framework flexibility, tailored by structure, composition, temperature and pressure, is a general phenomenon, similar in nature but variable in extent, in both zeolites and MOFs and is part of a free energy landscape in which framework-guest interactions, pressure, and temperature result in changes in framework geometry and, in some cases, phase transitions. These subtle and/or pronounced changes in lattice geometry, energetics, and dynamics can play a decisive role in confinement and in differentiating the binding of molecules of similar size. The free energy landscape created by these structural changes links polymorphism, amorphization, “breathing,” “gate opening” and confinement. Specifically, the generality of such behavior arises from commonalities in lattice dynamics and energetics of frameworks containing a combination of strong rigid bonds and weaker more flexible deformation modes. Identifying and describing these common and collective phenomena is the focus of the research on a selected group of zeolites and MOFs. Structural studies using X-ray and neutron diffraction explore the mechanical functionality of these important materials, specifically how framework materials respond to changes in temperature, pressure and guest loading. These structural studies are combined with calorimetric measurements, using techniques uniquely developed in the participating laboratories, of heats of formation, heat capacities and entropies, and guest-host interactions. The experimental thermodynamic studies are complemented by inelastic neutron scattering studies of the lattice dynamics related both to framework vibrations and to guest-host interactions. This research was a collaboration between UC Davis (A. Navrotsky) BYU (B. Woodfield) and Virginia Tech (N. Ross).

36 MATERIALS SCIENCE↗

Studying electroweak few-body observables in chiral effective field theory

The use of nuclei to study electroweak probes is becoming increasingly relevant experimentally. The success of dark matter and neutrino experiments strongly depends on the ability to control nuclear effects in order to extract the fundamental parameters associated with external probes. Therefore, reliable theoretical calculations of nuclear structure and reactions, with well-controlled errors, are crucial for the success of experimental efforts. Currently, chiral effective field theory ($\chi$EFT) coupled with {\it ab-initio} methods represents one of the best approaches that fulfills these requirements. To use this approach as a tool for studying fundamental physics, it is essential to validate it against experimental data for which the calculations are well under control, such as the elastic scattering of electrons on nuclei. In this proceeding, I will present recent developments in the fitting of electromagnetic currents derived using $\chi$EFT and the calculation of electromagnetic form factors of light nuclei. The results of these calculations demonstrate the strength of the theory in describing the interaction of nuclei with electromagnetic probes over a broad range of momentum transfers and highlight the robustness of $\chi$EFT for analyzing future experimental data aimed at extracting fundamental parameters.

Gnech, Alex [Old Dominion Univ., Norfolk, VA (Unit↗

On the Redshift of TeV BL Lac Objects

We report results of a spectroscopic campaign carried out at the 10 m Gran Telescopio Canarias for a sample of 22 BL Lac objects detected (or candidates) at TeV energies, aiming to determine or constrain their redshift. This is of fundamental importance for the interpretation of their emission models and for population studies and is also mandatory for studying the interaction of high-energy photons with the extragalactic background light using TeV sources. Optical spectra with high signal-to-noise ratios in the range 4250–10000 Å were obtained to search for faint emission or absorption lines from both the host galaxy and the nucleus. We determine a new redshift for PKS 1424+240 ( z = 0.604) and a tentative one for 1ES 0033+595 ( z = 0.467). We are able to set new spectroscopic redshift lower limits for three other sources on the basis of Mg ii and Ca ii intervening absorption features: BZB J1243+3627 ( z > 0.483), BZB J1540+8155 ( z > 0.672), and BZB 0J2323+4210 ( z > 0.267). We confirm previous redshift estimates for four blazars: S3 0218+357 ( z = 0.944), 1ES 1215+303 ( z = 0.129), W Comae ( z = 0.102), and MS 1221.8+2452 ( z = 0.218). For the remaining targets, in seven cases (S2 0109+22, 3C 66A, VER J0521+211, S4 0954+65, BZB J1120+4214, S3 1227+25, BZB J2323+4210), we do not validate the proposed redshift. Finally, for all sources of still-unknown redshift, we set a lower limit based on the minimum equivalent width of absorption features expected from the host galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗

Breaking the Supermassive Black Hole Speed Limit

A new computer simulation helps explain the existence of puzzling supermassive black holes observed in the early universe. The simulation is based on a computer code used to understand the coupling of radiation and certain materials. “Supermassive black holes have a speed limit that governs how fast and how large they can grow,” said Joseph Smidt of the Theoretical Design Division at Los Alamos National Laboratory. “The relatively recent discovery of supermassive black holes in the early development of the universe raised a fundamental question, how did they get so big so fast?” Using computer codes developed at Los Alamos for modeling the interaction of matter and radiation related to the Lab’s stockpile stewardship mission, Smidt and colleagues created a simulation of collapsing stars that resulted in supermassive black holes forming in less time than expected, cosmologically speaking, in the first billion years of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗

Neutron Resonance Theory for Nuclear Reactor Applications: Modern Theory and Practices

The neutron resonance phenomena constitute one of the most fundamental subjects in nuclear physics as well as in reactor physics. It is the area where the concepts of nuclear interaction and the treatment of the neutronic balance in reactor fuel lattices become intertwined. The latter requires the detailed knowledge of resonance structures of many nuclides of practical interest to the development of nuclear energy. The most essential element in reactor physics is to provide an accurate account of the intricate balance between the neutrons produced by the fission process and neutrons lost due to the absorption process as well as those leaking out of the reactor system. The presence of resonance structures in many major nuclides obviously plays an important role in such processes. There has been a great deal of theoretical and practical interest in resonance reactions since Fermi’s discovery of resonance absorption of neutrons as they were slowed down in water. The resonance absorption became the center of attention when the question was raised as to the feasibility of the self-sustaining chain reaction in a natural uranium-fueled system. The threshold of the nuclear era was crossed almost eighty years ago when Fermi and Szilard observed that a substantial reduction in resonance absorption is possible if the uranium was made into the form of lumps instead of a homogeneous mixture with water. In the West, the first practical method for estimating the resonance escape probability in a reactor cell was pioneered by Wigner et al in early forties. (author)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

On nonlinear physics of shear Alfvén waves

Shear Alfvén waves (SAW) are electromagnetic oscillations prevalent in laboratory and nature magnetized plasmas. Due to their anisotropic nature, it is well known that the linear wave propagation and dispersiveness of SAW are fundamentally affected by plasma nonuniformities and magnetic field geometries, such as the existence of continuous spectrum, spectral gaps, and discrete eigenmodes in toroidal plasmas. This work discusses the pure Alfvénic state and demonstrates the crucial roles that finite ion compressibility, non-ideal kinetic effects, and geometry play in breaking it and, thereby, the nonlinear physics of SAW wave-wave interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A Phenomenological Thermal Spray Wall Interaction Modeling Framework Applied to a High Temperature Ignition Assistant Device

Airborne compression ignition engines must operate with reliable ignition systems to achieve proper ignition at every cycle, particularly at high altitudes. Glow-plug-based ignition-assistant (IA) devices can provide the necessary energy to preheat the fuel and ensure ignitability of the fuel-air mixture. Ignitability of liquid sprays can be facilitated via direct impingement onto the hot IA surface, however this comes with adverse effects on the IA durability. Therefore, optimizing an IA’s design requires detailed understanding of the physics of fuel spray impingement of superheated surfaces. While spray impingement on relatively low wall temperatures has been extensively studied and appropriate numerical models have been proposed through the years, fundamental understanding of high-speed liquid spray impingement on superheated walls is still elusive. This work aims to formulate a phenomenological thermal spray-wall interaction framework for modeling the film-boiling-induced heat transfer, atomization, and dispersion of fuel spray droplets impinging onto a superheated IA device. A qualitative comparison of the new phenomenological model is performed against optical experiments from the literature of an F-24 fuel spray injected onto an IA device located 12 mm away from the injector tip. The temperature of the IA was set at 1400 K. The fuel injection pressure was 400 bar, while the ambient gas pressure and temperature were 30 bar and 800 K, respectively. The performance of the phenomenological model is evaluated in comparison with two other state-of-art models from the literature. A qualitative analysis of the different spray and fuel-air mixture characteristics is performed to outline the differences in the predictions offered by the new phenomenological model and the two state-of-art spray-wall interaction models.

droplet dispersion↗

Atomistic Time-Domain Simulations of Light-Harvesting and Charge-Transfer Dynamics in Novel Nanoscale Materials for Solar Hydrogen Production.

Funded by the DOE grant (i) we continued to study and analyze the atomistic detail of the electron transfer (ET) across the chromophore-TiO2 interface in Gratzel cell systems for solar hydrogen production. (ii) We extensively investigated the nature of photoexcited states and excited state dynamics in semiconductor quantum dots (QD) designed for photovoltaic applications. (iii) We continued a newly initiated research direction focusing on excited state properties and electron-phonon interactions in nanoscale carbon materials. Over the past year, the results of the DOE funded research were summarized in 3 review articles. 12 original manuscripts were written. The research results were reported in 28 invited talks at conferences and university seminars. 20 invitations were accepted for talks in the near future. 2 symposia at national and international meetings have being organized this year on topics closely related to the DOE funded project, and 2 more symposia have been planned for the near future. We summarized the insights into photoinduced dynamics of semiconductor QDs, obtained from our time-domain ab initio studies. QDs exhibit both molecular and bulk properties. Unlike either bulk or molecular materials, QD properties can be modified continuously by changing QD shape and size. However, the chemical and physical properties of molecular and bulk materials often contradict each other, which can lead to differing viewpoints about the behavior of QDs. For example, the molecular view suggests strong electron-hole and charge-phonon interactions, as well as slow energy relaxation due to mismatch between electronic energy gaps and phonon frequencies. In contrast, the bulk view advocates that the kinetic energy of quantum confinement is greater than electron-hole interactions, that charge-phonon coupling is weak, and that the relaxation through quasi-continuous bands is rapid. By synthesizing the bulk and molecular viewpoints, we clarified the controversies and provided a unified atomistic picture of the nature and dynamics of photoexcited states in semiconductor QDs. We also summarized our recent findings about the photoinduced electron dynamics at the chromophore-semiconductor interfaces from a time-domain ab initio perspective. The interface provides the foundation for a new, promising type of solar cell and presents a fundamentally important case study for several fields, including photo-, electro- and analytical chemistries, molecular electronics, and photography. Further, the interface offers a classic example of an interaction between an organic molecular species and an inorganic bulk material. Scientists employ different concepts and terminologies to describe molecular and solid states of matter, and these differences make it difficult to describe the interface with a single model. At the basic atomistic level of description, however, this challenge can be largely overcome. Recent advances in non-adiabatic molecular dynamics and time-domain density functional theory have created a unique opportunity for simulating the ultrafast, photoinduced processes on a computer very similar to the way that they occur in nature. These state-of-the-art theoretical tools offered a comprehensive picture of a variety of electron transfer processes that occur at the interface, including electron injection from the chromophore to the semiconductor, electron relaxation and delocalization inside the semiconductor, back-transfer of the electron to the chromophore and to the electrolyte, and regeneration of the neutral chromophore by the electrolyte. The ab initio time-domain modeling is particularly valuable for understanding these dynamic features of the ultrafast electron transfer processes, which cannot be represented by a simple rate description. We demonstrated using symmetry adapted cluster theory with configuration interaction (SAC-CI) that charging of small PbSe nanocrystals (NCs) greatly modifies their electronic states and optical excitations. Conduction and valence band transitions that are not available in neutral NCs dominate low energy electronic excitations and show weak optical activity. At higher energies these transitions mix with both single excitons (SEs) and multiple excitons (MEs) associated with transitions across the band-gap. As a result, both SEs and MEs are significantly blue-shifted, and ME generation is drastically hampered. The overall contribution of MEs to the electronic excitations of the charged NCs is small even at very high energies. The calculations supported the recent view that the observed strong dependence of the ME yields on the experimental conditions is likely due to the effects of NC charging. The electron-hole excitonic nature of high energy states was investigated in neutral and charged Si clusters, motivated by the ME generation (MEG) process that is highly debated in photovoltaic literature.

08 HYDROGEN↗

Measured and Predicted Vapor Liquid Equilibrium of Ethanol-Gasoline Fuels with Insight on the Influence of Azeotrope Interactions on Aromatic Species Enrichment and Particulate Matter Formation in Spark Ignition Engines

A relationship has been observed between increasing ethanol content in gasoline and increased particulate matter (PM) emissions from direct injection spark ignition (DISI) vehicles. The fundamental cause of this observation is not well understood. One potential explanation is that increased evaporative cooling as a result of ethanol's high HOV may slow evaporation and prevent sufficient reactant mixing resulting in the combustion of localized fuel rich regions within the cylinder. In addition, it is well known that ethanol when blended in gasoline forms positive azeotropes which can alter the liquid/vapor composition during the vaporization process. In fact, it was shown recently through a numerical study that these interactions can retain the aromatic species within the liquid phase impeding the in-cylinder mixing of these compounds, which would accentuate PM formation upon combustion. To better understand the role of the azeotrope interactions on the vapor/liquid composition evolution of the fuel, distillations were performed using the Advanced Distillation Curve apparatus on carefully selected samples consisting of gasoline blended with ethanol and heavy aromatic and oxygenated compounds with varying vapor pressures, including cumene, p-cymene, 4-tertbutyl toluene, anisole, and 4-methyl anisole. Samples collected during the distillation indicate an enrichment of the heavy aromatic or oxygenated additive with an increase in initial ethanol concentration from E0 to E30. A recently developed distillation and droplet evaporation model is used to explore the influence of dilution effects versus azeotrope interactions on the aromatic species enrichment. The results suggest that HOV-cooling effects as well as aromatic species enrichment behaviors should be considered in future development of predictive indices to forecast the PM potential of fuels containing oxygenated compounds with comparatively high HOV.

33 ADVANCED PROPULSION SYSTEMS↗

Towards a map of the Populus biomass protein-protein interaction network

Biofuels can be produced from a variety of plant feedstocks. The value of a particular feedstock for biofuels production depends in part on the degree of difficulty associated with the extraction of fermentable sugars from the plant biomass. The wood of trees is potentially a rich source fermentable sugars. However, the sugars in wood exist in a tightly cross-linked matrix of cellulose, hemicellulose, and lignin, making them largely recalcitrant to release and fermentation for biofuels production. Before breeders and genetic engineers can effectively develop plants with reduced recalcitrance to fermentation, it is necessary to gain a better understanding of the fundamental biology of the mechanisms responsible for wood formation. Regulatory, structural, and enzymatic proteins are required for the complicated process of wood formation. To function properly, proteins must interact with other proteins. Yet, very few of the protein-protein interactions necessary for wood formation are known. The main objectives of this project were to 1) identify new protein-protein interactions relevant to wood formation, and 2) perform in-depth characterizations of selected protein-protein interactions. To identify relevant protein-protein interactions, we cloned a set of approximately 400 genes that were highly expressed in the wood-forming tissue (known as secondary xylem) of poplar (Populus trichocarpa). We tested whether the proteins encoded by these biomass genes interacted with each other in a binary matrix design using the yeast two-hybrid (Y2H) method for protein-protein interaction discovery. We also tested a subset of the 400 biomass proteins for interactions with all proteins present in wood-forming tissue of poplar in a biomass library screen design using Y2H. Together, these two Y2H screens yielded over 270 interactions involving over 75 biomass proteins. For the second main objective we selected several interacting pairs or groups of interacting proteins for in-depth characterizations. Characterizations involved both in vivo and in vitro independent methods to confirm protein-protein interactions and the evaluation of novel phenotypes resulting from creation of transgenic poplar and Arabidopsis plants engineered for increased or decreased expression of the selected genes. Transgenic poplar trees were studied in growth chamber, greenhouse, and two separate replicated field trials involving over 25 distinct wood-associated proteins. In-depth characterizations yielding positive results include the following. First, a NAC domain transcription factor (NAC154) that is a promoter of stress response and dormancy in trees was discovered. Increasing expression of NAC154 caused stunted growth and premature senescence, while decreasing expression led to both delayed bud and leaf expansion in spring and delayed leaf drop (i.e., prolonged leaf retention) in fall. Second, we discovered and characterized a new connection between a negative regulator of wood formation, the NAC domain transcription factor XND1, and an important regulator of cell division and cell differentiation, RBR. Third, we identified a new network of interacting wood-associated transcription factors belonging to the MYB and HD families. One of the HD family proteins, WOX13, was used to prepare transgenic poplar for high-level expression, resulting in significantly increased lateral branch growth. Finally, we modeled and performed in vitro analyses of the insect protein rubber resilin and we prepared transgenic Arabidopsis plants for expression of resilin to test the feasibility of using resilin to modify lignin cross-linking in wood and reduce recalcitrance and improve yield of fermentable sugars for biofuels production. Analysis of these and additional transgenics created with this support is continuing.

09 BIOMASS FUELS↗

Reflection and diffraction corrections for nonlinear materials characterization by quasi-static pulse measurement

A harmonic acoustic tone burst propagating through an elastic solid with quadratic nonlinearity produces not only a parallel burst of second harmonic but also an often neglected quasi-static pulse associated with the acoustic radiation-induced eigenstrain. Although initial analytical and experimental studies by Yost and Cantrell suggested that the pulse might have a right-angled triangular shape with the peak displacement at the leading edge being proportional to the length of the tone burst, more recent theoretical, analytical, numerical, and experimental studies proved that the pulse has a flat-top shape and the peak displacement is proportional to the propagation length. In this paper, analytical and numerical simulation results are presented to illustrate two types of finite-size effects. First, the finite axial dimension of the specimen cannot be simply accounted for by a linear reflection coefficient that neglects the nonlinear interaction between the combined incident and reflected fields. Second, the quasistatic pulse generated by a transducer of finite aperture suffers more severe divergence than both the fundamental and second harmonic pulses generated by the same transducer. These finite-size effects can make the top of the quasi-static pulse sloped rather than flat and therefore must be taken into consideration in the interpretation of experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Complexes of Platinum Group Metals with a Conformationally Locked Scorpionate in a Metal–Organic Framework: An Unusually Close Apical Interaction of Palladium(II)

Here, we report synthetic strategies for installing platinum group metals (PGMs: Pd, Rh, Ir, and Pt) on a scorpionate-derived linker (TpmC*) within a metal–organic framework (MOF), both by room-temperature postsynthetic metalation and by direct solvothermal synthesis, with a wide range of metal loadings relevant for fundamental studies and catalysis. In-depth studies for the palladium adduct Pd(II)@Zr-TpmC* by density-functional-theory-assisted extended X-ray absorption fine structure spectroscopy reveals that the rigid MOF lattice enforces a close Pd(II)–N apical interaction between the bidentate palladium complex and the third uncoordinated pyrazole arm of the TpmC* ligand (Pd–N apical = 2.501 ± 0.067 Å), an interaction that is wholly avoided in molecular palladium scorpionates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗