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  • OPEN ACCESS
    Hydrogen absorption in palladized MCM-41
    FACETS • Vol. 1 • pp. 248 - 262
    Hydrogen absorption by palladium (Pd) in Pd/MCM-41 was studied at 298.2 ± 0.1 K and between 0.5 and 1.0 atm
    cover
    . Mass percent Pd loadings of 0.81%, 1.10%, 1.16%, and 2.30% of total Pd/MCM-41 were used. Absorption was measured in gas-tight stainless steel cells equipped with computer-logged pressure transducers. The average maximum hydrogen absorption for all samples was 0.85 ± 0.18 H/Pd. An apparent trend of increasing hydrogen absorption as the mass percent loading of Pd increased was determined to be non-significant. Similar experiments using Pd black showed a lower absorption of 0.79 ± 0.09 H/Pd.
  • OPEN ACCESS
    Application of phase correction to improve the characterization of photooxidation products of lignin using 7 Tesla Fourier-transform ion cyclotron resonance mass spectrometry
    FACETS • Vol. 2 • pp. 461 - 475
    Lignin is the second most abundant natural biopolymer and potentially a valuable alternative energy source for conventional fossil fuels. In this study, Fourier-transform ion cyclotron resonance-mass spectrometry (FTICR-MS) in conjunction with phase correction was applied to study photooxidation products of lignin using a 7 Tesla (T) mass spectrometer. The application of 7 T FTICR-MS has often been inadequate for the analysis of complex natural organic matter because of insufficient resolving power as compared with high-field FTICR, which led to incorrect assignments of elemental formulae and discontinuous plots in graphical and statistical analyses. Here, the application of phase correction to the FTICR mass spectra of lignin oxidation products greatly improved the spectral quality, and thus, readily permitted characterization of photooxidation processes of lignin compounds under simulated solar radiation conditions.
  • OPEN ACCESS
    Increased efficiency in biomimetic Lewis acid–base pair catalyzed monoacylation of diols by acyl phosphate monoesters
    FACETS • Vol. 2 • pp. 682 - 689
    Acyl phosphate monoesters are biomimetic acylation reagents that require coordination to metal ions to react with cis-diol substrates in water. With lanthanide catalysts, outcomes are compromised by (1) the competitive lanthanide-promoted hydrolysis of the acyl phosphate reagents as well as by (2) the high affinity of lanthanum ions for the phosphate monoester by-product. Based on analysis of the mechanism of the process, optimizing reaction conditions can selectively inhibit the lanthanum-promoted hydrolysis of acyl phosphate monoesters. Furthermore, using zinc salts and lead salts in place of lanthanides enhances the reactivity of the reactants and causes less complexation of the metal ion with the by-products.
  • OPEN ACCESS
    Nickel geochemistry of oil sands fluid petroleum coke deposits, Alberta, Canada
    FACETS • Vol. 3 • No. 1 • pp. 469 - 486
    Nickel (Ni) leaching from oil sands petroleum coke can have toxicological effects on aquatic organisms. However, geochemical controls on Ni release, transport, and attenuation within coke deposits remains limited. We examined the geochemistry of fluid coke and associated pore waters from two deposits at an oil sands mine near Fort McMurray, Alberta, Canada. Synchrotron-based micro-X-ray fluorescence (μXRF) and micro-X-ray absorption near edge structure (μXANES) spectroscopy show that Ni(II)-porphyrin complexes dominate, but inorganic phases including Ni(II)-sulfide and Ni(II)-oxide comprise a minor component of fluid coke. Sequential chemical extractions suggested that sorption–desorption reactions may influence Ni mobility within fluid coke deposits. Although only a small proportion of total Ni (<4%) is susceptible to leaching under environmentally relevant concentrations, dissolved Ni concentrations (n = 65) range from 2 to 120 μg·L−1 (median 7.8 μg·L−1) within the two deposits and generally decrease with depth below the water table. Pore water Ni concentrations are negatively correlated with pH, but not with dissolved sulfate, bicarbonate, or chloride. Overall, our findings suggest that pore water pH and sorption–desorption reactions are principal controls on dissolved Ni concentrations within oil sands fluid petroleum coke deposits.
  • OPEN ACCESS
    Variation in isotopic niche, digestive tract morphology, and mercury concentrations in two sympatric waterfowl species wintering in Atlantic Canada
    FACETS • Vol. 5 • No. 1 • pp. 393 - 408
    Sympatric communities of organisms may exploit different ecological niches to avoid intra- and interspecific competition. We examined the isotopic niches of American black ducks (Anas rubripes) and mallards (A. platyrhynchos) wintering in coastal and urban areas of Atlantic Canada and compared isotopic niche with digestive tract morphologies and blood mercury (Hg) concentrations. Isotopic niche width (for δ13C and δ15N) varied between the three groups of ducks studied, with coastally foraging black ducks exhibiting the widest isotopic niche, followed by coastal mallards, while urban feeding black ducks had a narrow isotopic niche. These niche differences had physical and chemical consequences: coastal black ducks had longer digestive tracts, a larger range in gizzard sizes, and higher and more variable Hg concentrations than urban black ducks and coastal mallards. This plasticity in ecological niche may reduce competition among and within species, and subsequently explain why winter numbers of black ducks and mallards have increased in Atlantic Canada.
  • OPEN ACCESS
    Uptake of PCBs into sediment dwellers and trophic transfer in relation to sediment conditions in the Salish Sea
    FACETS • Vol. 7 • pp. 936 - 965
    We examined uptake of polychlorinated biphenyls (PCBs) into various marine sediment feeders relative to physical and geochemical factors and transfer to higher trophic levels. PCBs exceeding Canadian Council Ministers of the Environment Guidelines by 6–55× were found in industrialized harbours and some near-outfall sediments, indicating ongoing land input. Sediment PCBs were correlated with organic flux and content. Tissue PCBs were >10× sediment PCBs in all samples and highest in Victoria Harbour infauna, suggesting considerable uptake from these extremely contaminated, organically enriched, chronically disturbed sediments. Sediment PCBs were the primary predictor of tissue lipid PCBs followed by %fines. This results in generally higher tissue PCBs in more depositional regions. The lipid/sediment PCBs (uptake rate) declined with increasing sediment PCBs, acid volatile sulfides and benthos biomass turnover. PCB homologue composition did not change with uptake from sediments or at higher trophic levels, suggesting minimal metabolization in tissues. Trophic bio-magnification occurs since lipid PCBs were 2–100× higher in seal blubber than sediment feeders. PCBs were compared with polybrominated diphenyl ethers (PBDEs) for the same samples. PCBs were highest in industrialized harbours, whereas PBDEs were elevated in harbours but highest near wastewater discharges. This reflects differences in usage history, sediment dynamics, and affinities. PCBs appear to be more bio-accumulative and persistent at higher trophic levels than PBDEs.
  • OPEN ACCESS
    Superworm (Coleoptera: Tenebrionidae, Zophobas morio) degradation of UV-pretreated expanded polystyrene
    FACETS • Vol. 9 • pp. 1 - 15
    A laboratory-based study was conducted to investigate the consumption and degradation of expanded polystyrene (EPS) by superworms (darkling beetle larvae, Zophobas morio; heterotypic synonym Zophobas atratus). Superworms fed on one of three diets (wheat bran control, EPS blocks, or EPS S-shaped chips) following a 60-second pretreatment with UV radiation or no UV radiation exposure. Loss-of-mass measurements were conducted every week for 4 weeks. Nutrients (nitrogen and phosphorus) and EPS degradation products in frass were determined as well as the superworm gut microbiome composition. The average loss of mass after 28 days was 34.7% for EPS blocks and 25.6% for S-shaped chips. Small quantities of nitrogen and phosphorus were found in the frass of superworms that fed on the EPS diet, but they were lower than those from wheat bran-fed superworms. Twenty-one EPS degradation products were identified in the frass of superworms on an EPS diet, including short-chain carboxylic acids, polyols, amino acids, metabolites of amino acids, and phosphoric acids. Pseudomonas aeruginosa (polystyrene degrader) and Stenotrophomonas sp. (nitrogen fixer and phosphorus solubilization promoter) were identified from the guts of superworms that fed on an EPS diet. Overall, superworms have the potential to deal with plastic waste degradation problems.
  • OPEN ACCESS
    Chemical shift tensors as probes of chalcogen bonds: solid-state NMR study of telluradiazole-XCN− (X = O, S, Se) salt cocrystals
    FACETS • Vol. 8 • pp. 1 - 14
    We report experimental 125Te magic-angle spinning solid-state nuclear magnetic resonance (MAS NMR) measurements of the tellurium chemical shift (CS) tensors in three [K(18-crown-6)]+ 3,4-dicyano-1,2,5-telluradiazole-XCN− (X = O, S, Se) salt cocrystals featuring chalcogen bonds. These data are compared to those for pure 3,4-dicyano-1,2,5-telluradiazole (1). A reduction in the span of the 125Te CS tensor is consistently noted in the salt cocrystals compared to pure 1. Isotopically 15N-labelled [K(18-crown-6)]+[1-OC15N]−, which features a chalcogen bond between Te and the cyanate nitrogen atom, is synthesized using KOC15N, and the nitrogen CS tensors are measured for both samples via 15N slow MAS NMR spectroscopy. Possible dynamic disorder of the cyanate ions in KOCN is ruled out. Two crystallographically distinct nitrogen sites are resolved for the salt cocrystal. Upon formation of [K(18-crown-6)]+[1-OC15N]−, the 15N isotropic CS and CS tensor span both decrease relative to the values for pure KOC15N, and the axial symmetry of this tensor is lost. These findings are supplemented with a series of density functional theory calculations of magnetic shielding tensors using cluster models or periodic boundary conditions. Inclusion of spin–orbit relativistic effects in the calculation of tellurium shielding tensors is particularly important in achieving agreement with experiment.
  • OPEN ACCESS
    Correction: Chemical shift tensors as probes of chalcogen bonds: solid-state NMR study of telluradiazole-XCN− (X = O, S, Se) salt cocrystals
    FACETS • Vol. 9 • pp. 1
  • OPEN ACCESS
    An ensemble machine learning bioavailable strontium isoscape for Eastern Canada
    FACETS • Vol. 10 • pp. 1 - 17
    Bioavailable strontium isotope ratios (87Sr/86Sr) distribution across the landscape mainly follow the underlying lithology, making 87Sr/86Sr baseline maps (isoscapes) powerful tools for provenance studies. 87Sr/86Sr has already been used in Eastern Canada (EC) to track food and human remains origins, or to reconstruct animal mobility. While bioavailable 87Sr/86Sr isoscapes for EC can be extrapolated from global datasets using random forest modelling (RF), no regionally calibrated isoscape exists. Here, we produce a regionally calibrated bioavailable 87Sr/86Sr isoscape by analysing plants collected at 136 sites across EC, incorporating updated geological variables and applying a novel ensemble machine learning (EML) framework. We generated and compared isoscapes generated by the traditional RF and the EML approaches. Adding local bioavailable 87Sr/86Sr to a global dataset significantly improved the model prediction with a drastic increase of predicted 87Sr/86Sr and increased spatial uncertainty in the northern Canadian craton. EML produced similar 87Sr/86Sr predictions but with tighter spatial uncertainty distribution. Regionally calibrated RF and EML isoscapes significantly outperformed the global bioavailable RF isoscape, confirming the requirement for collecting local data in data-poor regions. This isoscape provides a baseline in EC to monitor and manage the movements and provenance of agricultural products, natural resources, endangered/harmful migratory species, and archaeological human remains and artifacts.