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DOE OSTI2011

Magnetic Reversal of an Artificial Square Ice: Dipolar Correlation and Charge Ordering

Magnetic reversal of an artificial square ice pattern subject to a sequence of magnetic fields applied slightly off the diagonal axis is investigated via magnetic force microscopy of the remanent states that result. Sublattice independent reversal is observed via correlated incrementally pinned flip cascades along parallel dipolar chains, as evident from analysis of vertex populations and dipolar correlation functions. Weak dipolar interactions between adjacent chains favour antialignment and give rise to weak charge ordering of 'monopole' vertices during the reversal process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

A Deep-UV Trigger for Ground-State Ring-Opening Dynamics of 1,3-Cyclohexadiene

While the ring-opening reaction of 1,3-cyclohexadiene upon excitation to the 1B state has been extensively studied, little is known about the reaction dynamics when exciting higher-lying states. The complexity of the potential energy surfaces found in computational studies suggests that the reaction outcome may depend sensitively on the excitation wavelength and the initially prepared electronic state. We explore the photo-induced kinetics of 1,3-cyclohexadiene upon excitation at 200 nm to the 3p state by ultrafast time-resolved, gas-phase X-ray scattering using the Linac Coherent Light Source (LCLS). Analysis of the experimental scattering data, particularly with respect to the anisotropy, and comparison to ab-initio calculations reveals that the excitation leads dominantly to the 3px and 3py Rydberg electronic states, which relax to the ground state with a time constant of 208 ±11 fs. Unlike in the conventional photochemically induced conrotatory electrocyclic reaction observed at lower excitation energies, at 200 nm the majority of the molecules (76 ± 3%) relax to vibrationally hot cyclohexadiene in the ground electronic state. Furthermore, the photoexcitation activates the reaction on the ground electronic state surface. An equilibrium between the hot cyclohexadiene and 1,3,5-hexatriene is reached by a thermal reaction, giving rates for the forward and backward reaction of 174 ±13 ps and 355 ±45 ps, respectively. The scattering pattern of the final hexatriene product reveals a thermal distribution of rotamers about the carbon-carbon single bonds. The rapid decay of the initially excited state back into the ring-closed form allows us to observe a ground state chemical reaction using ultrafast X-ray scattering.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Fullerene "Superhalogen" Radicals: The Substituent Effect on Electronic Properties of 1,7,11,24,27-C60X5

Hexasubstituted fullerenes with the skew pentagonal pyramid (SPP) addition pattern are predominantly formed in many types of reactions and represent important and versatile building blocks for supramolecular chemistry, biomedical and optoelectronic applications. Regioselective synthesis and characterization of the new SPP derivative, C60(CF3)4(CN)H, in this work led us to the experimental identification of the new family of "superhalogen fullerene radicals", species with the gas-phase electron affinity higher than that of the most electronegative halogens, F and Cl. Low-temperature photoelectron spectroscopy and DFT studies of different C60X5 radicals reveal a profound effect of X groups on their electron affinities (EA), which vary from 2.76 eV (X = CH3) to 4.47 eV (X= CN). The measured gas-phase EA of the newly synthesized C60(CF3)4CN equals 4.28 (1) eV, which is ca. 1 eV higher than the EA of Cl atom. An observed remarkable stability of C60(CF3)4CN– in solution under ambient conditions opens new venues for design of air-stable molecular complexes and salts for supramolecular structures of electroactive functional materials.

electron affinity↗
DOE OSTI2010

Synthesis and structural characterization of A{sub 3}In{sub 2}Ge{sub 4} and A{sub 5}In{sub 3}Ge{sub 6} (A=Ca, Sr, Eu, Yb)-New intermetallic compounds with complex structures, exhibiting Ge-Ge and In-In bonding

Reported are the synthesis and the structural characterization of four new polar intermetallic phases, which exist only with mixed alkaline-earth and rare-earth metal cations in narrow homogeneity ranges. (Sr{sub 1-x}Ca{sub x}){sub 5}In{sub 3}Ge{sub 6} and (Eu{sub 1-x}Yb{sub x}){sub 5}In{sub 3}Ge{sub 6} (x{approx}0.7) crystallize in the orthorhombic space group Pnma with two formula units per unit cell (own structure type, Pearson symbol oP56). The lattice parameters are as follows: a=13.109(3)-13.266(3) A, b=4.4089(9)-4.4703(12) A, and c=23.316(5)-23.557(6) A. (Sr{sub 1-x}Ca{sub x}){sub 3}In{sub 2}Ge{sub 4} and (Sr{sub 1-x}Yb{sub x}){sub 3}In{sub 2}Ge{sub 4} (x{approx}0.4-0.5) adopt another novel monoclinic structure-type (space group C2/m, Z=4, Pearson symbol mS36) with lattice parameters in the range a=19.978(2)-20.202(2) A, b=4.5287(5)-4.5664(5) A, c=10.3295(12)-10.3447(10) A, and {beta}=98.214(2)-98.470(2){sup o}, depending on the metal cations and their ratio. The polyanionic sub-structures in both cases are based on chains of InGe{sub 4} corner-shared tetrahedra. The A{sub 5}In{sub 3}Ge{sub 6} structure (A=Sr/Ca or Sr/Yb) also features Ge{sub 4} tetramers, and isolated In atoms in nearly square-planar environment, while the A{sub 3}In{sub 2}Ge{sub 4} structure (A=Sr/Ca or Eu/Yb) contains zig-zag chains of In and Ge strings with intricate topology of cis- and trans-bonds. The experimental results have been complemented by tight-binding linear muffin-tin orbital (LMTO) band structure calculations. - Graphical abstract: The anion sub-network of A{sub 5}In{sub 3}Ge{sub 6} is based upon tetrahedral [InGe{sub 4}] chains, Ge{sub 4} tetramers isosteric with 1,3-cis-butadiene, and distorted square-planar [InGe{sub 4}] fragments. The structure of A{sub 3}In{sub 2}Ge{sub 4} is a combination of infinite Ge chains with cis- and trans-bonds in a complex (tttctc){sub n} pattern, tetrahedral [InGe{sub 4}] chains, and In zig-zag chains.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Changing Hafnium Speciation in Aqueous Sulfate Solutions: A High-Energy X-ray Scattering Study

The relationship of solution speciation and the structures of corresponding precipitates is examined for an aqueous Hf4+ . sulfate series. High-energy X-ray scattering (HEXS) and Raman spectroscopy data are used to probe atomic correlations in solutions. Hf4+ in acidic perchlorate solution shows no evidence of a mononuclear metal species but instead has a peak in the pair-distribution function (PDF), generated from the HEXS data, at 3.55 angstrom, indicating Hf4+- Hf4+ solution correlations. The peak intensity is consistent with clusters that are, on average, larger than the tetramic unit [M-4(OH)(8)(H2O)(16)](8+) usually attributed to Zr4+ and Hf4+ solution speciation under these conditions. Addition of sulfate results in a breakup of hydroxo-bridged oligomers into sulfate-capped dimers and, for higher concentrations, Hf-sulfate monomers. The bidentate coordination mode of sulfate dominates the dissolved precursors, although it is not found in the structure of the final crystallized product, which instead is comprised of bridging-bidentate sulfate ligation. Neither the PDF patterns nor the Raman spectra show any evidence of the larger oligomers, such as the octadecameric metal clusters, found in similar Zr4+ solutions. The oligomeric units found in solution provide insights into possible assembly routes for crystallization. In addition to expanding our understanding of synthesis science this study also reveals differences in the aqueous chemistries between Hf and Zr, two elements with ostensibly very similar chemical behavior.

hafnium sulfate solutions↗
DOE OSTI2011

Properties of Fr-like Th{sup 3+} from spectroscopy of high-L Rydberg levels of Th{sup 2+}

Binding energies of high-L Rydberg states (L{>=} 7) of Th{sup 2+} with n = 27-29 were studied using the resonant excitation Stark ionization spectroscopy (RESIS) method. The core of the Th{sup 2+} Rydberg ion is the Fr-like ion Th{sup 3+} whose ground state is a 5 {sup 2}F{sub 5/2} level. The large-core angular momentum results in a complex Rydberg fine-structure pattern consisting of six levels for each value of L that is only partially resolved in the RESIS excitation spectrum. The pattern is further complicated, especially for the relatively-low-L levels, by strong nonadiabatic effects due to the low-lying 6d levels. Analysis of the observed RESIS spectra leads to determination of five properties of the Th{sup 3+} ion: its electric quadrupole moment Q = 0.54(4); its adiabatic scalar and tensor dipole polarizabilities {alpha}{sub d,0} = 15.42(17) and {alpha}{sub d,2} = -3.6(1.3); and the dipole matrix elements connecting the ground 5 {sup 2}F{sub 5/2} level to the low-lying 6 {sup 2}D{sub 3/2} and 6 {sup 2}D{sub 5/2} levels, |<5 {sup 2}F{sub 5/2}||D||6{sup 2}D{sub 3/2}>|=1.435(10) and |<5{sup 2}F{sub 5/2}||D||6{sup 2}D{sub 5/2}>|=0.414(24). All are in atomic units. These are compared with theoretical calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic and magnetic responses is critical to many applications such as quantum information science, where the precise storage and transmission of unique information is paramount. Specifically, constructing molecules and materials that provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light, making them attractive for quantum information science and other applications related to sensing, polarized photodetectors, and spintronics. Predicting a molecular design, a priori, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of the electronic chiroptical response by decomposing the rotary strength into its constituent components. Here, we make use of the intuitive electronic oscillator framework to develop classical intuition regarding the rotary strength and its constituents. We explore three model chemical systems that exhibit local and global chirality. Our analysis reveals that local chirality necessarily exhibits competition between the local chiral center and chirality induced in other fragments of the molecule, resulting in both unexpected nonmonotonic trends and sign flips in chemically adjacent geometries. Furthermore, we can visually distinguish between local and global chirality via examination of the transition chiral tensor. Interestingly, we make strong connections to ferromagnetic and antiferromagnetic spin systems in that chiroptically inactive transitions exhibit antiferromagnetic-like alternating orbital patterns while active transitions show domain formation in an ferromagnetic-like alignment that produces a net chiroptical response.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Origin of enhanced magnetization in rare earth doped multiferroic bismuth ferrite

We report structural and magnetic properties of rare earth doped Bi{sub 0.95}R{sub 0.05} FeO{sub 3} (R = Y, Ho, and Er) submicron particles. Rare earth doping enhances the magnetization and the magnetization shows an increasing trend with decreasing dopant ionic radii. In contrast to the x-ray diffraction pattern, we have seen a strong evidence for the presence of rare earth iron garnets R{sub 3}Fe{sub 5}O{sub 12} in magnetization measured as a function of temperature, in selected area electron diffraction, and in Raman measurements. Our results emphasised the role of secondary phases in the magnetic property of rare earth doped BiFeO{sub 3} compounds along with the structural distortion favoring spin canting by increase in Dzyaloshinskii-Moriya exchange energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

THE REMARKABLE HIGH PRESSURE OF THE LOCAL LEO COLD CLOUD

Using the Space Telescope Imaging Spectrograph (STIS) on board the Hubble Space Telescope, we have obtained high-resolution ultraviolet spectra of the C I absorption toward two stars behind the Local Leo Cold Cloud (LLCC). At a distance ( Almost-Equal-To 20 pc) that places it well inside the Local Bubble, the LLCC is the nearest example of the coldest known (T Almost-Equal-To 20 K) diffuse interstellar clouds. The STIS measurements of the C I fine-structure excitation toward HD 85259 and HD 83023 indicate that the thermal gas pressure of the LLCC is much greater than that of the warm clouds in the Local Bubble. The mean LLCC pressure measured toward these two stars (60,000 cm{sup -3} K) implies an H I density of Almost-Equal-To 3000 cm{sup -3} and a cloud thickness of Almost-Equal-To 200 AU at the 20 K cloud temperature. Such a thin, cold, dense structure could arise at the collision interface between converging flows of warm gas. However, the measured LLCC pressure is appreciably higher than that expected in the colliding-cloud interpretation given the velocity and column density constraints on warm clouds in the HD 85259 and HD 83023 sightlines. Additional STIS measurements of the Zn II, Ni II, and Cr II column densities toward HD 85259 indicate that the LLCC has a modest 'warm cloud' dust depletion pattern consistent with its low dust-to-gas ratio determined from H I 21 cm and 100 {mu}m observations. In support of the inferred sheet-like geometry for the LLCC, a multi-epoch comparison of the Na I absorption toward a high-proper-motion background star reveals a 40% column density variation indicative of LLCC Na I structure on a scale of Almost-Equal-To 50 AU.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Synthesis and Exploratory Catalysis of 3d Metals: Group-Transfer Reactions, and the Activation and Functionalization of Small Molecules Including Greenhouse Gases

Our work over the past three years has resulted in the development of electron rich and low-coordinate vanadium fragments, molecular nitrides of vanadium and parent imide systems of titanium, and the synthesis of phosphorus containing molecules of the 3d transition metal series. Likewise, with financial support from BES Division in DOE (DE-FG02-07ER15893), we now completed the full characterization of the first single molecular magnet (SMM) of Fe(III). We demonstrated that this monomeric form of Fe(III) has an unusual slow relaxation of the magnetization under zero applied field. To make matters more interesting, this system also undergoes a rare example of an intermediate to high-spin transition (an S = 3/2 to S = 5/2 transition). In 2010 we reported the synthesis of the first neutral and low-coordinate vanadium complexes having the terminal nitride functionality. We have now completed a full study to understand formation of the nitride ligand from the metastable azide precursor, and have also explored the reactivity of the nitride ligand in the context of incomplete and complete N-atom transfer. During the 2010-2013 period we also discovered a facile approach to assemble low-coordinate and low-valent vanadium(II) complexes and exploit their multielectron chemistry ranging from 1-3 electrons. Consequently, we can now access 3d ligand frameworks such as cyclo-P3 (and its corresponding radical anion), nitride radical anions and cations, low-coordinate vanadium oxo’s, and the first example of a vanadium thionitrosyl complex. A cis-divacant iron(IV) imido having some ligand centered radical has been also discovered, and we are in the process of elucidating its electronic structure (in particular the sign of zero field splitting and the origin of its magnitude), bonding and reactivity. We have also revisited some paramagnetic and classic metallocene compounds with S >1/2 ground states in order to understand their reactivity patterns and electronic structure. Lastly, we are completing the synthesis and characterization of a titanium nitride anion and formation of the first example of boryl and aluminyl imido titanium complexes.

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

Isotope analysis of diamond-surface passivation effect of high-temperature H{sub 2}O-grown atomic layer deposition-Al{sub 2}O{sub 3} films

The Al{sub 2}O{sub 3} film formed using an atomic layer deposition (ALD) method with trimethylaluminum as Al precursor and H{sub 2}O as oxidant at a high temperature (450 °C) effectively passivates the p-type surface conduction (SC) layer specific to a hydrogen-terminated diamond surface, leading to a successful operation of diamond SC field-effect transistors at 400 °C. In order to investigate this excellent passivation effect, we carried out an isotope analysis using D{sub 2}O instead of H{sub 2}O in the ALD and found that the Al{sub 2}O{sub 3} film formed at a conventional temperature (100 °C) incorporates 50 times more CH{sub 3} groups than the high-temperature film. This CH{sub 3} is supposed to dissociate from the film when heated afterwards at a higher temperature (550 °C) and causes peeling patterns on the H-terminated surface. The high-temperature film is free from this problem and has the largest mass density and dielectric constant among those investigated in this study. The isotope analysis also unveiled a relatively active H-exchange reaction between the diamond H-termination and H{sub 2}O oxidant during the high-temperature ALD, the SC still being kept intact. This dynamic and yet steady H termination is realized by the suppressed oxidation due to the endothermic reaction with H{sub 2}O. Additionally, we not only observed the kinetic isotope effect in the form of reduced growth rate of D{sub 2}O-oxidant ALD but found that the mass density and dielectric constant of D{sub 2}O-grown Al{sub 2}O{sub 3} films are smaller than those of H{sub 2}O-grown films. This is a new type of isotope effect, which is not caused by the presence of isotopes in the films unlike the traditional isotope effects that originate from the presence of isotopes itself. Hence, the high-temperature ALD is very effective in forming Al{sub 2}O{sub 3} films as a passivation and/or gate-insulation layer of high-temperature-operation diamond SC devices, and the knowledge of the aforementioned new isotope effect will be a basis for further enhancing ALD technologies in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synthesis, crystal structure and electronic properties of the new iron selenide Ba{sub 9}Fe{sub 4}Se{sub 16}

The new ternary selenide Ba{sub 9}Fe{sub 4}Se{sub 16} has been synthesized from the reaction of appropriate amounts of elements at high temperature in a silica sealed tube. The compound crystallizes in the tetragonal space group I4{sub 1}/a with a=10.0068(3) Å and c=35.6415(9) Å, Z=4. It is an isostructural compound to the sulfide α-Ba{sub 9}Fe{sub 4}S{sub 15}, which is a high temperature polymorph of β-Ba{sub 9}Fe{sub 4}Se{sub 15} that belongs to the indefinitely adaptive phases series Ba{sub 3}Fe{sub 1+x}S{sub 5}, 0≤x≤1. X-ray powder diffraction and TEM analyses of the synthesized compound were used to determine the phase composition and the structure. The crystal structure can be viewed as overlapping sections along the c axis. Those sections are formed by the coordination polyhedra around barium atoms which can be described as trigonal prisms and bidisphenoids. Within the sections formed by barium polyhedra, isolated pairs of edge sharing FeSe{sub 4} tetrahedra are found. Magnetic measurements performed on Ba{sub 9}Fe{sub 4}Se{sub 16} indicate an antiferromagnetic behavior with Néel temperature of ∼13 K. Possible influence of air exposure on the magnetic properties is also discussed here. The electric measurements show an insulating behavior below 160 K and the dielectric permittivity and loss tangent at the lowest frequency measured reveal a change of slope very close to T{sub N}. However no magneto dielectric effect was evidenced for magnetic fields of up to 3 T. Activation energy, E{sub A}=0.18 eV, was extracted from the AC conductivity plot in the temperature range of 160–300 K. -- Graphical abstract: Experimental electron diffraction (ED) patterns of Ba{sub 9}Fe{sub 4}Se{sub 16} recorded along a-[010]. Highlights: • A new iron selenide material. • A structure resolution by combination of XRD and TEM. • Magnetic properties of the new compound Ba{sub 9}Fe{sub 4}Se{sub 16} are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Microstructures and mechanical properties of the welded AA5182/HC340LA joint by magnetic pulse welding

Highlights: • The magnetic pulse welding of 5× aluminum alloy with high strength steel is performed. • The microstructure evolution of welding interface under different parameters is investigated. • The intermediate layer is characterized by high-resolution transmission electron microscope and electron diffraction pattern. - Abstract: Magnetic pulse welding (MPW) is an innovative joining technology for dissimilar materials. The MPW with high joining qualities could be realized between high strength steel and 5× aluminum alloys. In this work, the MPW joints between aluminum alloy (AA 5182) sheet and high-strength low alloy steel (HC340LA) sheet were prepared under various discharge energies. The mechanical properties and microstructure observations were employed to evaluate the joint performance. Results showed that a lower discharge voltage tended to cause joints with poor quality. When the discharge energy increased, the failure position gradually changed from the weld zone to the weaker base metal (Al) during quasi-static tensile tests. In addition, the effect of discharge energies on microstructure evolution in the intermediate layer was revealed by high-resolution transmission electron microscopy (HRTEM) and scanning electron microscope (SEM). Atomic-scale diffusion was found to be the mainly welding mechanism of the Al/Fe joint. The intermetallic compound (IMC) FeAl{sub 2} and ultra-fine grains (UFG) were found in the intermediate layer under high discharge energy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reproducible emission from nonlinear random lasers

Multiple scattering of light serves as a mechanism for feedback in random lasers. Consequently, internal spatial mode patterns, lasing wavelengths, and output directionality can all be random. Strong mode interaction can occur in such devices due to spatially overlapping modes resulting in nonlinearity with respect to the pump input power. Nevertheless, temporal coherence and lasing mode amplitude can be fixed at a constant pumping rate. This is a property desirable for applications where unique randomness is exploited but expected to be reliable over time, such as physical unclonable functions. Random lasers can also be cheaply and easily fabricated, exhibit relatively low lasing thresholds and high emission intensity. However, the precise scattering properties of such structures and fluctuations in the pump field can make device emission irreproducible, thereby limiting random laser applications. Here, in this work, we directly compare the random lasing spectra from zinc oxide samples fabricated in four distinct ways: spin-coating, sputtering, solgel deposition, and atomic layer deposition. The particular method of fabrication has a strong impact. Samples made through atomic layer deposition here exhibit both reproducibility and strong nonlinearity desirable for applications. Randomness in emission spectra persists across hundreds of repeated and averaged measurements irrespective of spatial location and is demonstrably nonlinear with respect to input signal intensity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Communication: A vibrational study of propargyl cation using the vacuum ultraviolet laser velocity-map imaging photoelectron method

By employing the vacuum ultraviolet (VUV) laser velocity-map imaging photoelectron (VUV-VMI-PE) method, we have obtained a vibrationally resolved photoelectron spectrum of gaseous propargyl radical [C{sub 3}H{sub 3}(X{sup 2}B{sub 1})] in the energy range of 0-4600 cm{sup -1} above its ionization energy. The cold C{sub 3}H{sub 3} radicals were produced from a supersonically cooled radical beam source based on 193 nm ArF photodissociation of C{sub 3}H{sub 3}Cl. The VUV-VMI-PE spectrum of C{sub 3}H{sub 3} thus obtained reveals a Franck-Condon factor (FCF) pattern with a highly dominant origin band along with weak vibrational progressions associated with excitations of the C-C {nu}{sub 5}{sup +}(a{sub 1}) and C{identical_to}C {nu}{sub 3}{sup +}(a{sub 1}) symmetric stretching modes and the CCH {nu}{sub 7}{sup +}(b{sub 1}) out-of-plane bending mode of C{sub 3}H{sub 3}{sup +}(X{sup 1}A{sub 1}). The {nu}{sub 5}{sup +}(a{sub 1}) vibrational frequency of 1120 cm{sup -1} determined in the present study is lower than the value deduced from the recent Ar-tagged infrared photodissociation study by 102 cm{sup -1}, confirming the highly accurate vibrational frequency predictions obtained by the most recent state-of-the-art ab initio quantum calculations. The observation of the FCF disallowed {nu}{sub 7}{sup +}(b{sub 1}) mode is indicative of vibronic interactions. The discrepancy observed between the FCF pattern determined in the present study and that predicted by a recent high-level quantum theoretical investigation can be taken as evidence that the potential energy surfaces used in the latter theoretical study are in need of improvement in order to provide a reliable FCF prediction for the C{sub 3}H{sub 3}/C{sub 3}H{sub 3}{sup +} photoionization system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Coulomb excitation of highly charged projectile ions in relativistic collisions with diatomic molecules

We investigate the Coulomb excitation of highly charged ions colliding with diatomic molecules. In this process, the coherent interaction between the projectile electron and two molecular centers may cause clear interference patterns in the (collision) energy dependencies of the total cross sections and alignment parameters. We discuss such a Young-type interference for the particular case of the K{yields}L excitation of hydrogen- and helium-like projectile ions. Calculations, performed for the scattering of these ions on nitrogen molecules, indicate that the interference effects are extremely sensitive to the collisional geometry and are pronounced only if the molecular axis is aligned almost parallel to the incident beam trajectory.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Integration of in silico approaches to determination of endocrine-disrupting perfluorinated chemicals binding potency with steroidogenic acute regulatory protein

A myriad of perfluorinated compounds (PFCs) have the ability to interfere with steroidogenic acute regulatory (StAR) protein. Consequently, PFCs breaches cholesterol biotransformation in mitochondria and cause fatal consequences in steroidogenesis, however, these were poorly characterized. In the present study, we have evaluated toxic potencies, nuclear mediated probabilities and interaction profiles with StAR of PFCs using computational system biology tools. Toxicity endpoints revealed that PFCs contain high carcinogenicity, developmental toxicity, skin sensitization effects with low mutagenic activity. Consensus qualitative nuclear receptor agonist models show higher probability rates towards ER and PPAR-γ receptor than AR and AhR models were observed. To poise the subtle fluctuations of actual predictions, balanced accuracy and MCC were computed, and they signify perfect correlation ranges in all models. Screening studies resulting protein-ligand interaction profiles showed that residues Asn148, Asn150, Glu169, Ala171, Arg182, Phe184, Arg188, Trp241, Thr263 and Phe267 were identified as novel hotspots, participated in halogen bonds, H-bonds, atomic π-stacking, π-cation interactions and salt-bridges formation. Thus, the additional bonds contribute conformer stability that holds the protein structure at flexible state, so that PFCs acts as a barrier to cholesterol binding. From docking outcomes, representation space was created, that specifies high and medium StAR binders were occupied in toxic endpoints space with active concern. PFCs restrain molecular features and mitochondrial membrane disruption functions were revealed by efficient toxicogenomics studies. These data indicate toxicity and StAR protein binding levels of PFCs, sorted pinpoints could be useful in a promising way to know the other environmental pollutants and health risks. - Highlights: • In this study, QSAR models were revealed that PFCs have greater adverse toxicity along with nuclear receptors interaction potencies. • Binding potencies of PFCs against the StAR protein revealed only potential novel residue hotspots showed various bond patterns, and they sustain stability and complexity of StAR. • Through that, PFCs acts as a barrier in cholesterol binding and leads fatal consequences in steroidogenesis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Performance limits of ion extraction systems with non-circular apertures

A three-dimensional computer simulation is used to determine the perveance limitations of ion extraction systems with non-circular apertures. The objective of the study is to analyze the possibilities to improve mechanical strength of the ion optics made of carbon-carbon composite materials. Non-circular grid apertures are better suited to the physical structure of carbon-carbon composite materials, than conventionally used circular holes in a hexagonal pattern, because they allow a fewer number of cut fibers. However, the slit-type accelerating systems, usually regarded as the main alternative to the conventional ion optics, have an intolerably narrow range of operating perveance values at which there is no direct ion impingement on the acceleration grid. This paper presents results of comparative analysis of a number of different ion optical systems with non-circular apertures and conventional ion optical systems with circular apertures. It has been revealed that a relatively wide perveance range without direct ion impingement may be obtained with apertures shaped as a square with rounded corners. Numerical simulations show that this geometry may have equivalent perveance range as the traditional geometry with circular apertures while being more mechanically robust. In addition, such important characteristics, as the effective transparency for both the ions and the neutral atoms, the height of the potential barrier reflecting the downstream plasma electrons and the angular divergence of the beamlet also can be very close to these parameters for the optics with circular apertures.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗