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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg(BiS2)2 by Materials Project

HgBi2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS7 square pyramids. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.40 Å) and four longer (3.24 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with two equivalent HgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.39 Å) and four longer (3.27 Å) Hg–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three HgS6 octahedra, corners with four equivalent BiS7 square pyramids, edges with three equivalent HgS6 octahedra, edges with four equivalent BiS6 octahedra, and an edgeedge with one BiS7 square pyramid. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Bi–S bond distances ranging from 2.65–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 square pyramids that share corners with four HgS6 octahedra, corners with four equivalent BiS6 octahedra, an edgeedge with one BiS6 octahedra, edges with three equivalent HgS6 octahedra, edges with two equivalent BiS7 square pyramids, and faces with two equivalent BiS7 square pyramids. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Bi–S bond distances ranging from 2.62–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Hg2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to one Hg2+ and three Bi3+ atoms to form distorted SHgBi3 tetrahedra that share corners with three equivalent SHg2Bi3 square pyramids and corners with three equivalent SHgBi3 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Hg2+ and three equivalent Bi3+ atoms to form distorted SHg2Bi3 square pyramids that share corners with two equivalent SHg2Bi3 square pyramids, corners with three equivalent SHgBi3 tetrahedra, and edges with five equivalent SHg2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proton Nuclear Magnetic Resonance (H NMR) of Glycolate in Real Waste: Developing and Testing Analytical Methods for the Savannah River Site Liquid Waste System

In preparation for implementing the NG acid flowsheet for the SRS LWS, analytical methods for determining glycolate at low concentration are desired to support system management and safety. Previous work documented that the IC method performed well for samples with low to moderate ionic strength. That work also included a scoping effort to determine if an alternate analytical strategy using H NMR would complement and extend the capabilities of the IC method. The H NMR scoping results indicated that the method had the potential to expand glycolate analysis in LWS samples to higher ionic strength tanks/solutions. The scope of this work is to develop innovative proton NMR techniques, including demonstrating ion exchange decontamination protocols needed for application of the technique to real waste samples. Part of radioactive waste processing at SRS uses formic acid to reduce oxidized (Hg 2+ ) to more volatile elemental Hg for steam striping, collecting, and disposal. Under acidic conditions found in the Chemical Processing Cell (CPC) at the Defense Waste Processing Facility (DWPF), formic acid has a much higher hydrogen generation rate than an alternative reductant, glycolic acid. Thus, an NG acid flowsheet has been developed utilizing glycolic acid with the benefit of easing the need for headspace monitoring requirements for hydrogen and ammonia at DWPF. Low concentrations of glycolate are conservatively assumed to be in the recycle stream, which will collect in the Recycle Collection Tank (RCT). The DWPF recycle stream collected in the RCT has a distinct pathway to the LWS waste tanks that feed the 2H and 3H Evaporator. This route involves transfer of the DWPF recycle to Tank 22 in the Concentration, Storage, and Transfer Facilities (CSTF) followed by transfer to the LWS tank farm/evaporators.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Vapor-Liquid Partitioning of Methylmercury Compounds: Fundamental Data to Support the Savannah River Site Liquid Waste System: Henry's Law, Solubility and Vapor Pressure Determination for Representative Methylmercury Compounds

The Savannah River Site (SRS) Liquid Waste System (LWS) contains approximately 66 tons of mercury within the liquids, salts, and sludges that are currently being processed into final wasteforms for disposal. Mercury concentrations within the system exceed those typically experienced in environmental or industrial systems; thus, management of mercury compounds continues to be a priority for SRS. In the LWS, waste is vitrified into a borosilicate glass wasteform that contains most of the radioactivity, while the lower activity solutions are dispositioned in a low-level grout wasteform, or “saltstone”. The alkaline, high ionic strength caustic wastes are pumped, evaporated, and otherwise managed throughout the LWS and Defense Waste Processing Facility (DWPF) as they are stored and prepared for conversion to the final wasteforms. Because of the complexity of this system, a key component of effective mercury management in the LWS requires analysis of mercury in various physical phases. The high concentration of mercury within the SRS LWS has the potential to generate vapor-phase contamination. Elemental mercury (Hg 0 ), dimethylmercury ((CH 3 ) 2 Hg), and methylmercury (CH 3 Hg + ) are among species known or suspected to contribute to the flux of mercury from liquid to vapor phase (Iverfeldt and Lindquist, 1982). Chemical speciation affects not only mercury behavior in LWS operations but may also affect the performance of mercury treatment and removal technologies in the LWS.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1990

HgZnTe-based detectors for LWIR NASA applications

The initial goal was to grow and characterize HgZnTe and determine if it indeed had the advantageous properties that were predicted. Researchers grew both bulk and liquid phase epitaxial HgZnTe. It was determined that HgZnTe had the following properties: (1) microhardness at least 50 percent greater than HgCdTe of equivalent bandgap; (2) Hg annealing rates of at least 2 to 4 times longer than HgCdTe; and (3) higher Hg vacancy formation energies. This early work did not focus on one specific composition (x-value) of HgZnTe since NASA was interested in HgZnTe's potential for a variety of applications. Since the beginning of 1989, researchers have been concentrating, however, on the liquid phase growth of very long wavelength infrared (VLWIR) HgZnTe (cutoff approx. equals 17 microns at 65K) to address the requirements of the Earth Observing System (EOS). Since there are no device models to predict the advantages in reliability one can gain with increased microhardness, surface stability, etc., one must fabricate HgZnTe detectors and assess their relative bake stability (accelerated life test behavior) compared with HgCdTe devices fabricated in the same manner. Researchers chose to fabricate HIT detectors as a development vehicle for this program because high performance in the VLWIR has been demonstrated with HgCdTe HIT detectors and the HgCdTe HIT process should be applicable to HgZnTe. HIT detectors have a significant advantage for satellite applications since these devices dissipate much less power than conventional photoconductors to achieve the same responsivity.

Patten, Elizabeth A.↗
NASA NTRS1994

Mechanism of Headward Fluid Shift During Exposure To Microgravity

A prominent feature of early cardiovascular adaptation to the microgravity of space flight is a shift of blood and tissue fluid from the lower body to the upper body. Symptoms of this fluid shift include facial edema, nasal congestion, and headache. Normally on Earth, the human body is exposed to hydrostatic (gravitational) blood pressure gradients during upright posture. In this posture, mean arterial pressures at head, heart, and foot levels are approximately 70, 100, and 200 mm Hg, respectively. Theoretically, all hydrostatic pressures within arteries and veins are lost during exposure to microgravity so that mean arterial pressure in all regions of the body is uniform and approximately equal to that at heart level (100 mm Hg). Acute studies of 60 head-down tilt (simulated microgravity on Earth) indicate that facial edema is caused by: 1) elevation of capillary blood pressure from 28 to 34 mm Hg, 2) reduction of blood colloid osmotic pressure 22 to 18 mm Hg, and 3) 50% increase of blood perfusion in tissues of the head. Furthermore, as compared to microvasculature in the feet, microvessels of the head have a low capacity to constrict and diminish local perfusion. Elevation of blood and tissue fluid pressures/flow in the head may also explain the higher headward bone density associated with long-term head-down tilt. These mechanistic studies of head-down tilt, along with a better understanding of the relative stresses involved with upright posture and lower body negative pressure, have facilitated development of physiologic countermeasures to maintain astronaut health during microgravity. Presently no exercise hardware is available to provide a blood pressure gradient from head to feet in space. However, recent studies in our laboratory suggest that treadmill exercise within lower body negative pressure provides equivalent or greater physiologic stress as compared to similar upright exercise on Earth.

Hargens, Alan R.↗
DOE OSTI2020

Benzenesulfonamide Derivatives as Complexants and Extractants for Addressing the Mercury Problem at the Savannah River Site

Mercury (Hg) is a major global pollutant arising from both natural and anthropogenic sources. Its widespread use in medicinal and industrial applications makes it a common chemical exposure and environmental pollutant. It can exist in several forms which include: Metallic mercury (Hg{sup 0}), mercurous (Hg{sub 2}{sup 2+}), mercuric salts (Hg{sup 2+}), and organic mercury (e.g. CH{sub 3}Hg{sup +}), with the latter being the most toxic of all the species. Due to mercury's high toxicity, new approaches towards its detection has received significant attention in the scientific community. Mercury exposure at the Savannah River Site (SRS) has been a recent concern especially with increasing amounts of organic mercury in the saltstone. It originates mainly from its use as an acidic dissolution catalyst of aluminum cladding from target fuels within the uranium and plutonium processing operations [1]. It is present to an amount of about 60 metric tons in the high-level waste (HLW) tanks. Organic Mercury species have been found in low activity waste (LAW) at the site that eventually ends up in the saltstone. Therefore, there is a need for: i) Converting organic mercury to other less toxic forms and ii) Complexation and removal of Hg prior of disposal of LAW in saltstone. Various methods have been developed for selective sensing of mercury in the presence of other toxic metals. These methods include using ligands that can form organo-soluble metal complexes with different optical and spectroscopic properties that can be used for toxic metal sensing. In 2005, our group pioneered an ion-exchange extraction method, in which o-phenylenediamine-derived disulfonamides were used to complex and selectively extract and sense Pb{sup 2+} from aqueous solutions into an organic phase [2,3]. Herein, a disulfonamide and a bis-dansylamide have been shown to extract, complex and sense Hg(II). Ligand 1: The crystal structure of the disulfonamide-Hg complex confirms the complexation of Hg(II) with the ligand. Complexation was corroborated by the {sup 1}H-NMR spectra obtained after contacting solutions of various concentrations of Hg{sup 2+} with 2 mM ligand in chloroform. Distinct resonances are observed at Hg/L ratio of 0.5 that are also observed for the isolated 1:2 complex. In the presence of excess mercury, new resonances, as well as the movement of Et{sub 3}N resonances indicate the formation of a different Hg-sulfonamide-triethylamine complex, presumably having 1:1 Hg:L stoichiometry. The electronic spectra of aqueous phases after extraction show that there was no free ligand absorption at 0.5 eq of Hg, indicating a complete complexation. Complexation was also confirmed by the UV-visible titrations with Hg{sup 2+} at constant ligand concentration. pH-dependent extraction carried out shows that extraction of Hg(II) by ligand 1 was over 90% for most alkaline pHs. Ligand 2: The crystal structure of the Ligand 2 complex formed with Hg(OAc){sub 2} shows a remarkable coordination pattern with 4:2 metal:ligand stoichiometry. The fluorescent bis-dansyl disulfonamide derivative was found to complex and sense HgCl{sub 2} and Hg(OAc){sub 2} by demonstrating fluorescence quenching upon Hg(II) addition in comparison with other metals (Zn(II), Cd(II), Pb(II)). No were observed for Cu(II), Ag(I) and Co(II). We have shown the complexation of Hg(II) by a disulfonamide and a bis-dansyl disulfonamide ligand using several spectroscopic methods. Ligand 1 was able to extract mercury into chloroform and form a complex in the presence of excess mercury by synergistic complexation with triethylamine acting as a co-ligand. X-ray and NMR both confirm a 1:2 HgL{sub 2} stoichiometry. Ligand 2 can be used for sensing of Hg(II) as fluorescence quenching was observed after addition of Hg(II)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Review of Mercury Sequestration in Cementitious Waste Forms

Decontaminated salt solution from Tank 50 at the Savannah River Site (SRS) is known to contain dissolved mercury species which are present as hydroxides and oxides. These species are reported in analytical measurements as the organic cation [CH 3 Hg] + and the inorganic cation Hg 2+ . The salt solution is mixed with cementitious reagents, blast-furnace slag (BFS) and thermally beneficiated Class F fly ash in the Saltstone Processing Facility and pumped into engineered Saltstone Disposal Units, (SDUs), to produce a solidified waste form. The solidified waste form, saltstone, encapsulates and chemically stabilizes the mercury and other contaminants, sequestering them from release into the environment. With the discovery of methylmercury in the salt solution, testing was performed to determine the extent to which saltstone prepared with methylmercury (MeHg) retains mercury in the Toxicity Characteristic Leaching Procedure (TCLP). Results from this testing indicated that the amount of mercury extracted remained below the regulatory limit, and that the saltstone formulation with a greater proportion of BFS performed slightly better at retaining Hg in the solid.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on HgC2(SN)2 by Materials Project

Hg(SCN)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Hg(SCN)2 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded to four N3- and two S2- atoms to form edge-sharing HgS2N4 octahedra. There are three shorter (2.84 Å) and one longer (2.86 Å) Hg–N bond lengths. Both Hg–S bond lengths are 2.45 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metal-Mediated DNA Nanotechnology in 3D: Structural Library by Templated Diffraction

DNA double helices containing metal-mediated DNA (mmDNA) base pairs are constructed from Ag + and Hg 2+ ions between pyrimidine:pyrimidine pairs with the promise of nanoelectronics. Rational design of mmDNA nanomaterials is impractical without a complete lexical and structural description. Here, in this study, the programmability of structural DNA nanotechnology toward its founding mission of self-assembling a diffraction platform for biomolecular structure determination is explored. The tensegrity triangle is employed to build a comprehensive structural library of mmDNA pairs via X-ray diffraction and generalized design rules for mmDNA construction are elucidated. Two binding modes are uncovered: N3-dominant, centrosymmetric pairs and major groove binders driven by 5-position ring modifications. Energy gap calculations show additional levels in the lowest unoccupied molecular orbitals (LUMO) of mmDNA structures, rendering them attractive molecular electronic candidates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A combinatory ferroelectric compound bridging simple ABO 3 and A-site-ordered quadruple perovskite

The simple ABO 3 and A-site-ordered AA' 3 B 4 O 12 perovskites represent two types of classical perovskite functional materials. There are well-known simple perovskites with ferroelectric properties, while there is still no report of ferroelectricity due to symmetry breaking transition in A-site-ordered quadruple perovskites. Here we report the high pressure synthesis of an A-site-ordered perovskite PbHg 3 Ti 4 O 12 , the only known quadruple perovskite that transforms from high-temperature centrosymmetric paraelectric phase to low-temperature non-centrosymmetric ferroelectric phase. The coordination chemistry of Hg 2+ is changed from square planar as in typical A-site-ordered quadruple perovskite to a rare stereo type with 8 ligands in PbHg 3 Ti 4 O 12 . Thus PbHg 3 Ti 4 O 12 appears to be a combinatory link from simple ABO 3 perovskites to A-site-ordered AA' 3 Ti 4 O 12 perovskites, sharing both displacive ferroelectricity with former and structure coordination with latter. This is the only example so far showing ferroelectricity due to symmetry breaking phase transition in AA' 3 B 4 O 12 -type A-site-ordered perovskites, and opens a direction to search for ferroelectric materials.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Distribution and observed associations of orthostatic blood pressure changes in elderly general medicine outpatients

Factors associated with orthostatic blood pressure change in elderly outpatients were determined by surveying 398 medical clinical outpatients aged 65 years and older. Blood pressure was measured with random-zero sphygmomanometers after patients were 5 minutes in a supine and 5 minutes in a standing position. Orthostatic blood pressure changes were at normally distributed levels with systolic and diastolic pressures dropping an average of 4 mm Hg (standard deviation [SD]=15 mm Hg) and 2 mm Hg (SD=11 mm Hg), respectively. Orthostatic blood pressure changes were unassociated with age, race, sex, body mass, time since eating, symptoms, or other factors. According to multiple linear regression analysis, supine systolic pressure, chronic obstructive pulmonary disease (COPD), and diabetes mellitus were associated with a decrease in systolic pressure on standing. Hypertension, antiarthritic drugs, and abnormal heartbeat were associated with an increase in systolic pressure on standing. For orthostatic diastolic pressure changes, supine diastolic pressure and COPD were associated with a decrease in diastolic pressure on standing. Congestive heart failure was associated with an increase in standing diastolic pressure. Using logistic regression analysis, only supine systolic pressure was associated with a greater than 20-mm Hg drop in systolic pressure (n=53, prevalence=13%). Supine diastolic pressure and COPD were the only variables associated with a greater than 20-mm Hg drop in diastolic pressure (n=16, prevalence=4%). These factors may help physicians in identifying older persons at risk for having orthostatic hypotension.

Non-NASA Center↗
DOE OSTI2020

Materials Data on HgH4C2S2(N3Cl)2 by Materials Project

Hg(N2)2(CNHS)2(HCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight isothiocyanic acid molecules, four mercury molecules, and eight nitrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO4)2 by Materials Project

Hg(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four mercury molecules, and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeHg2C6S2(NO2)2 by Materials Project

Fe(Hg(NCS))2(CO)4 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight ferrum molecules; thirty-two formaldehyde molecules; and four Hg(NCS) ribbons oriented in the (0, 0, 1) direction. In each Hg(NCS) ribbon, Hg2+ is bonded in an L-shaped geometry to one N3- and one S2- atom. The Hg–N bond length is 2.90 Å. The Hg–S bond length is 2.61 Å. C+1.83+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a distorted single-bond geometry to one Hg2+ and one C+1.83+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Development of a (Hg, Cd)Te photodiode detector, Phase 2

High speed sensitive (Hg,Cd)Te photodiode detectors operating in the 77 to 90 K temperature range have been developed for the 10.6 micron spectral region. P-N junctions formed by impurity (gold) diffusion in p-type (Hg, Cd) Te have been investigated. It is shown that the bandwidth and quantum efficiency of a diode are a constant for a fixed ratio of mobility/lifetime ratio of minority carriers. The minority carrier mobility and lifetime uniquely determine the bandwidth and quantum efficiency and indicate the shallow n on p (Hg,Cd) Te diodes are preferable as high performance, high frequency devices.

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