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At least 163 records · Page 9Linked to original sources

Photoreduction of Hg(II) and photodemethylation of methylmercury: the key role of thiol sites on dissolved organic matter

This study examined the kinetics of photoreduction of Hg( II ) and photodemethylation of methylmercury (MeHg + ) attached to, or in the presence of, dissolved organic matter (DOM). Both Hg( II ) and MeHg + are principally bound to reduced sulfur groups associated with DOM in many freshwater systems. We propose that a direct photolysis mechanism is plausible for reduction of Hg( II ) bound to reduced sulfur groups on DOM while an indirect mechanism is supported for photodemethylation of MeHg + bound to DOM. UV spectra of Hg( II ) and MeHg + bound to thiol containing molecules demonstrate that the Hg( II )–S bond is capable of absorbing UV-light in the solar spectrum to a much greater extent than MeHg + –S bonds. Experiments with chemically distinct DOM isolates suggest that concentration of DOM matters little in the photochemistry if there are enough reduced S sites present to strongly bind MeHg + and Hg( II ); DOM concentration does not play a prominent role in photodemethylation other than to screen light, which was demonstrated in a field experiment in the highly colored St. Louis River where photodemethylation was not observed at depths ≥10 cm. Experiments with thiol ligands yielded slower photodegradation rates for MeHg + than in experiments with DOM and thiols; rates in the presence of DOM alone were the fastest supporting an intra-DOM mechanism. Hg( II ) photoreduction rates, however, were similar in experiments with only DOM, thiols plus DOM, or only thiols suggesting a direct photolysis mechanism. Quenching experiments also support the existence of an intra-DOM photodemethylation mechanism for MeHg + . Utilizing the difference in photodemethylation rates measured for MeHg + attached to DOM or thiol ligands, the binding constant for MeHg + attached to thiol groups on DOM was estimated to be 10 16.7 .

Environmental Science: Processes and Impacts

Gas hydrates in sustainable chemistry

Gas hydrates have received considerable attention due to their important role in flow assurance for the oil and gas industry, their extensive natural occurrence on Earth and extraterrestrial planets, and their significant applications in sustainable technologies including but not limited to gas and energy storage, gas separation, and water desalination. Given not only their inherent structural flexibility depending on the type of guest gas molecules and formation conditions, but also the synthetic effects of a wide range of chemical additives on their properties, these variabilities could be exploited to optimise the role of gas hydrates. This includes increasing their industrial applications, understanding and utilising their role in Nature, identifying potential methods for safely extracting natural gases stored in naturally occurring hydrates within the Earth, and for developing green technologies. This review summarizes the different properties of gas hydrates as well as their formation and dissociation kinetics and then reviews the fast-growing literature reporting their role and applications in the aforementioned fields, mainly concentrating on advances during the last decade. Challenges, limitations, and future perspectives of each field are briefly discussed. The overall objective of this review is to provide readers with an extensive overview of gas hydrates that we hope will stimulate further work on this riveting field.

Chemical Society Reviews

Crystal structure of the heptamolybdate(VI)(paramolybdate) ion, [Mo7O24]6–, in the ammonium and potassium tetrahydrate salts

The crystal structures of the isomorphous salts M I 6 [Mo 7 O 24 ],4H 2 O (M = NH 4 or K) have been refined by three-dimensional X -ray diffraction methods. Unit cell dimensions of these monoclinic compounds, space group P 2 1 / C with Z = 4, are, ammonium salt: a = 8·3934 ± 0·0008, b = 36·1703 ± 0·0045, c = 10·4715 ± 0·0011 Å, β= 115·958°± 0·008°; and potassium salt: a = 8·15 ± 0·02, b = 35·68 ± 0·1, c = 10·30 ± 0·02 Å, β= 115·2°± 02°. By use of multiple Weissenberg patterns, 8197 intensity data (Mo- K α radiation) for the ammonium compound and 2178 (Cu- K α radiation) for the potassium compound were estimated visually and used to test and refine Lindqvist's proposed structure in the space group P 2 1 / c . Lindqvist's structure was confirmed and the full matrix least-squares isotropic refinement led to R 0·076 (ammonium) 0·120 (potassium), with direct unambiguous location of the cations and water molecules in the potassium compound.

Journal of the Chemical Society, Dalton Transactio

New general pore size distribution model by classical thermodynamics application: Activated carbon

A model is developed using classical thermodynamics to characterize pore size distributions (PSDs) of materials containing micropores and mesopores. The thermal equation of equilibrium adsorption (TEEA) is used to provide thermodynamic properties and relate the relative pore filling pressure of vapors to the characteristic pore energies of the adsorbent/adsorbate system for micropore sizes. Pore characteristic energies are calculated by averaging of interaction energies between adsorbate molecules and adsorbent pore walls as well as considering adsorbate-adsorbate interactions. A modified Kelvin equation is used to characterize mesopore sizes by considering variation of the adsorbate surface tension and by excluding the adsorbed film layer for the pore size. The modified-Kelvin equation provides similar pore filling pressures as predicted by density functional theory. Combination of these models provides a complete PSD of the adsorbent for the micropores and mesopores. The resulting PSD is compared with the PSDs from Jaroniec and Choma and Horvath and Kawazoe models as well as a first-order approximation model using Polanyi theory. The major importance of this model is its basis on classical thermodynamic properties, less simplifying assumptions in its derivation compared to other methods, and ease of use.

Journal of Environmental Engineering

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

Using classical molecular dynamics simulations, the 2D infrared (IR) spectroscopy of CN − solvated in D 2 O is investigated. Depending on the force field parametrizations, most of which are based on multipolar interactions for the CN − molecule, the frequency-frequency correlation function and observables computed from it differ. Most notably, models based on multipoles for CN − and TIP3P for water yield quantitatively correct results when compared with experiments. Furthermore, the recent finding that T 1 times are sensitive to the van der Waals ranges on the CN − is confirmed in the present study. For the linear IR spectrum, the best model reproduces the full widths at half maximum almost quantitatively (13.0 cm −1 vs. 14.9 cm −1 ) if the rotational contribution to the linewidth is included. Without the rotational contribution, the lines are too narrow by about a factor of two, which agrees with Raman and IR experiments. The computed and experimental tilt angles (or nodal slopes) α as a function of the 2D IR waiting time compare favorably with the measured ones and the frequency fluctuation correlation function is invariably found to contain three time scales: a sub-ps, 1 ps, and one on the 10-ps time scale. These time scales are discussed in terms of the structural dynamics of the surrounding solvent and it is found that the longest time scale (≈10 ps) most likely corresponds to solvent exchange between the first and second solvation shell, in agreement with interpretations from nuclear magnetic resonance measurements.

Journal of Chemical Physics

Large carbon isotope fractionation associated with oxidation of methyl halides by methylotrophic bacteria

The largest biological fractionations of stable carbon isotopes observed in nature occur during production of methane by methanogenic archaea. These fractionations result in substantial (as much as ≈70‰) shifts in δ 13 C relative to the initial substrate. We now report that a stable carbon isotopic fractionation of comparable magnitude (up to 70‰) occurs during oxidation of methyl halides by methylotrophic bacteria. We have demonstrated biological fractionation with whole cells of three methylotrophs (strain IMB-1, strain CC495, and strain MB2) and, to a lesser extent, with the purified cobalamin-dependent methyltransferase enzyme obtained from strain CC495. Thus, the genetic similarities recently reported between methylotrophs, and methanogens with respect to their pathways for C 1 -unit metabolism are also reflected in the carbon isotopic fractionations achieved by these organisms. We found that only part of the observed fractionation of carbon isotopes could be accounted for by the activity of the corrinoid methyltransferase enzyme, suggesting fractionation by enzymes further along the degradation pathway. These observations are of potential biogeochemical significance in the application of stable carbon isotope ratios to constrain the tropospheric budgets for the ozone-depleting halocarbons, methyl bromide and methyl chloride. Methyl bromide (MeBr) and methyl chloride (MeCl) are, respectively, the most abundant volatile bromo- and chlorocarbons in the troposphere and are major contributors to stratospheric ozone destruction (1). Both compounds have natural and human-influenced sources and a predominant sink by reaction with OH in the troposphere (2–4). MeBr also has a bacterial soil sink (5) that represents about 20% of the estimated total removal from the troposphere, and it is likely that a soil sink of similar magnitude exists for MeCl (6). Hence, if an isotopic fractionation is associated with the soil sink, it will influence the isotopic compositions of MeBr and MeCl in the lower atmosphere (7). The δ 13 C value of industrially produced MeBr ranges between −43.5‰ and −66.4‰ (7), but δ 13 C values of tropospheric MeBr and natural sources are not yet known. The δ 13 C of atmospheric MeCl has been measured from −22‰ to −45‰ (8, 9). If carbon isotope ratios are to be used to constrain the budgets of these methyl halides, it is essential to determine the extent of carbon isotope fractionation that occurs during biological degradation of these compounds. Methylotrophic bacteria use C 1 compounds, which are simple organic molecules that contain no carbon–carbon bonds. Strains IMB-1, CC495, and MB2 are as-yet-unnamed facultative methylotrophs isolated from agricultural soil, woodland leaf litter, and coastal seawater, respectively (10–13), environments where methyl halides are produced. They are members of the α subgroup of the Proteobacteria . On the basis of 16S rRNA gene sequences, strains IMB-1 and CC495 show some phylogenetic alignment with the genus Rhizobium (10, 11) and are very closely related to the new genus Pseudoaminobacte r (I. McDonald, personal communication). Strain MB2 aligns within the Ruegeria clade [J. K. Schaefer, K. D. Goodwin, I. R. McDonald, J. C. Murrell and R.S.O., unpublished work]. All of these aerobic bacteria are methylotrophs in that they can grow by using MeBr or MeCl as their sole carbon source, but they do not metabolize methane. They oxidize MeBr, MeCl, and methyl iodide (MeI) to CO 2 . Soil bacteria are known to consume MeBr at the ambient tropospheric mixing ratio of around 10 parts per trillion by volume (5). Preliminary experiments with strain IMB-1 indicate that it can oxidize MeBr at these mixing ratios** and is therefore likely to be characteristic of bacteria associated with MeBr uptake by soils. We examined δ 13 C of MeCl, MeBr, and MeI during oxidation by whole-cell suspensions of IMB-1 and CC495 and also the change in δ 13 C values of the three methyl halides during oxidation by the marine strain MB2. In addition, we measured the fractionation of carbon isotopes during formation of methane thiol (MeSH) from MeCl by the purified cobalamin-dependent enzyme, halomethane:bisulphide/halide ion methyltransferase (11) from CC495, to determine whether this initial step in MeCl degradation could account for the observed fractionation by whole cells. Finally, we determined the fractionation associated with the degradation of MeBr during field studies with agricultural soil by monitoring MeBr concentration and δ 13 C of MeBr in the headspace of flux chambers under fumigation conditions.

Proceedings of the National Academy of Sciences of

Water, something peculiar

Some chemical and physical properties of water are discussed and compared with those of other fluids. For instance, the boiling point is much higher than one would expect considering the molecular weight of water. The heat capacity is also much higher but the viscosity is not. The dielectric constant is exceptionally high. These and other properties of water can be explained by the geometry of the water molecule and the structure of water or ice.

Hydrological Sciences Bulletin

Data set incongruence and correlated character evolution: An example of functional convergence in the hind-limbs of stifftail diving ducks

The unwitting inclusion of convergent characters in phylogenetic estimates poses a serious problem for efforts to recover phylogeny. Convergence is not inscrutable, however, particularly when one group of characters tracks phylogeny and another set tracks adaptive history. In such cases, convergent characters may be correlated with one or a few functional anatomical units and readily identifiable by using comparative methods. Stifftail ducks (Oxyurinae) offer one such opportunity to study correlated character evolution and function in the context of phylogenetic reconstruction. Morphological analyses place stifftail ducks as part of a large clade of diving ducks that includes the sea ducks (Mergini), Hymenolaimus, Merganetta , and Tachyeres , and possibly the pochards (Aythyini). Molecular analyses, on the other hand, place stifftails far from other diving ducks and suggest, moreover, that stifftails are polyphyletic. Mitochondrial cytochrome b gene sequences of eight stifftail species traditionally supposed to form a clade were compared with each other and with sequences from 50 other anseriform and galliform species. Stifftail ducks are not the sister group of sea ducks but lie outside the typical ducks (Anatinae). Of the four traditional stifftail genera, monophyly of Oxyura and its sister group relationship with Nomonyx are strongly supported. Heteronetta probably is the sister group of that clade, but support is weak. Biziura is not a true stifftail. Within Oxyura , Old World species ( O. australis, O. leucocephala, O. maccoa ) appear to form a clade, with New World species ( O. jamaicensis, O. vittata ) branching basally. Incongruence between molecules and morphology is interpreted to be the result of adaptive specialization and functional convergence in the hind limbs of Biziura and true stifftails. When morphological characters are divided into classes, only hind-limb characters are significantly in conflict with the molecular tree. Likewise, null models of synonymous and nonsynonymous substitution based on patterns of codon-degeneracy and chemical dissimilarity indicate that the nucleotide and amino acid changes postulated by the molecular tree are more plausible than those postulated by the morphological tree. These findings teach general lessons about the utility of highly adaptive characters (in particular those related to foraging ecology) and underscore the problems that convergence can pose for attempts to recover phylogeny. They also demonstrate how the concept of natural data partitions and simple models of evolution (e.g., parsimony, likelihood, neutrality) can be used to test the accuracy of independent phylogenetic estimates and provide arguments in favor of one tree topology over another.

Systematic Biology

Cassini Visual and Infrared Mapping Spectrometer observations of Iapetus: Detection of CO2

The Visual and Infrared Mapping Spectrometer (VIMS) instrument aboard the Cassini spacecraft obtained its first spectral map of the satellite lapetus in which new absorption bands are seen in the spectra of both the low-albedo hemisphere and the H2O ice-rich hemisphere. Carbon dioxide is identified in the low-albedo material, probably as a photochemically produced molecule that is trapped in H2O ice or in some mineral or complex organic solid. Other absorption bands are unidentified. The spectrum of the low-albedo hemisphere is satisfactorily modeled with a combination of organic tholin, poly-HCN, and small amounts of H2O ice and Fe 2O3. The high-albedo hemisphere is modeled with H 2O ice slightly darkened with tholin. The detection of CO2 in the low-albedo material on the leading hemisphere supports the contention that it is carbon-bearing material from an external source that has been swept up by the satellite's orbital motion. ?? 2005. The American Astronomical Society. All rights reserved.

Astrophysical Journal

Jadeite deposits of the clear creek area, New Idria district, San Benito county, California

Tectonic inclusions within the New Idria serpentine body contain jadeite in two distinct assemblages: (1) Lenslike inclusions containing a monomineralic green jadeite core surrounded by a calc-silicate rim. (2) Jadeite veins cross-cutting albite-crossite schist inclusions. In these veins jadeite coexists with low albite; green jadeite (Jd 75 Ac+Di+He 25) coexists with low albite within the host schist. Albite schists are related to the pre-metamorphic keratophyres and it can be shown that desilication of such rocks produces a bulk composition similar to that of jadeite. Metamor-phism of keratophyric tectonic inclusions within serpentine produced jadeite-albite schists along margins of the inclusions. Jadeite-albite veins formed from mobilized liquids rich in the jadeite molecule and deficient in water. Geological evidence such as would indicate extreme pressures or temperatures during jadeite formation is lacking; rather, a low silica and dry system allowed its formation at reduced temperatures and pressures.

California

Functional metagenomic selection of RubisCOs from uncultivated bacteria

Ribulose 1,5-bisphosphate carboxylase/oxygenase (RubisCO) is a critical yet severely inefficient enzyme that catalyses the fixation of virtually all of the carbon found on Earth. Here, we report a functional metagenomic selection that recovers physiologically active RubisCO molecules directly from uncultivated and largely unknown members of natural microbial communities. Selection is based on CO 2 -dependent growth in a host strain capable of expressing environmental deoxyribonucleic acid (DNA), precluding the need for pure cultures or screening of recombinant clones for enzymatic activity. Seventeen functional RubisCO-encoded sequences were selected using DNA extracted from soil and river autotrophic enrichments, a photosynthetic biofilm and a subsurface groundwater aquifer. Notably, three related form II RubisCOs were recovered which share high sequence similarity with metagenomic scaffolds from uncultivated members of the G allionellaceae family. One of the G allionellaceae RubisCOs was purified and shown to possess CO 2 /O 2 specificity typical of form II enzymes. X-ray crystallography determined that this enzyme is a hexamer, only the second form II multimer ever solved and the first RubisCO structure obtained from an uncultivated bacterium. Functional metagenomic selection leverages natural biological diversity and billions of years of evolution inherent in environmental communities, providing a new window into the discovery of CO 2 -fixing enzymes not previously characterized.

Environmental Microbiology

Autoinducer 2: a concentration-dependent signal for mutualistic bacterial biofilm growth

4,5-dihydroxy-2,3-pentanedione (DPD), a product of the LuxS enzyme in the catabolism of S -ribosylhomocysteine, spontaneously cyclizes to form autoinducer 2 (AI-2). AI-2 is proposed to be a universal signal molecule mediating interspecies communication among bacteria. We show that mutualistic and abundant biofilm growth in flowing saliva of two human oral commensal bacteria, Actinomyces naeslundii T14V and Streptococcus oralis 34, is dependent upon production of AI-2 by S. oralis 34. A luxS mutant of S. oralis 34 was constructed which did not produce AI-2. Unlike wild-type dual-species biofilms, A. naeslundii T14V and an S. oralis 34 luxS mutant did not exhibit mutualism and generated only sparse biofilms which contained a 10-fold lower biomass of each species. Restoration of AI-2 levels by genetic or chemical (synthetic AI-2 in the form of DPD) complementation re-established the mutualistic growth and high biomass characteristic for the wild-type dual-species biofilm. Furthermore, an optimal concentration of DPD was determined, above and below which biofilm formation was suppressed. The optimal concentration was 100-fold lower than the detection limit of the currently accepted AI-2 assay. Thus, AI-2 acts as an interspecies signal and its concentration is critical for mutualism between two species of oral bacteria grown under conditions that are representative of the human oral cavity.

Molecular Microbiology

Expressed MHC class II genes in sea otters (Enhydra lutris) from geographically disparate populations

The major histocompatibility complex (MHC) is central to maintaining the immunologic vigor of individuals and populations. Classical MHC class II genes were targeted for partial sequencing in sea otters ( Enhydra lutris ) from populations in California, Washington, and Alaska. Sequences derived from sea otter peripheral blood leukocyte mRNAs were similar to those classified as DQA , DQB , DRA , and DRB in other species. Comparisons of the derived amino acid compositions supported the classification of these as functional molecules from at least one DQA , DQB , and DRA locus and at least two DRB loci. While limited in scope, phylogenetic analysis of the DRB peptide‐binding region suggested the possible existence of distinct clades demarcated by geographic region. These preliminary findings support the need for additional MHC gene sequencing and expansion to a comprehensive study targeting additional otters.

Tissue Antigens

The aqueous photolysis of ethylene glycol adsorbed on geothite

Suspensions of goethite (α-FeOOH) were photolyzed in aerated ethylene glycol-water solutions at pH 6.5, with ultraviolet light in the wavelength range300–400 nm. Under these conditions, formaldehyde and glycolaldehyde were detected as photoproducts. Quantum yields of formaldehyde production ranged from 1.9 7times; 10 -5 to 2.9 × 10 -4 over the ethylene glycol concentration range of 0.002-2.0 mol/ℓ, and gave evidence that the reaction occurred at the goethite surface. Quantum yields of glycolaldehyde were 20% less than those of formaldehyde, and displayed a concentration-dependent relationship with ethylene glycol similar to that of formaldehyde. Immediately after photolysis, Fe 2+ was measured to be 4.6 × 10 -7 mol/ℓ in an aerated suspension containing 1.3 mol/ℓ ethylene glycol, and 8.5 × 10 -6 mol/ℓ in the corresponding deoxygenated suspension. Glycolaldehyde was not generated in the deoxygenated suspensions. These results are consistent with a mechanism involving the transfer of an electron from an adsorbed ethylene glycol molecule to an excited state of Fe 3+ (Iron[III]) in the goethite lattice, to produce Fe 2+ and an organic cation. In a series of reactions involving O 2 , FeOOH, and Fe 2+ , the organic cation decomposes to form formaldehyde and the intermediate radicals “OH and” CH 2 OH. OH reacts further with ethylene glycol in the presence of O 2 to yield glycolaldehyde. Aqueous photolysis of ethylene glycol sorbed onto goethite is typical of reactions that can occur in the aquatic environment.

Photochemistry and Photobiology

Formation temperatures of thermogenic and biogenic methane

Methane is an important greenhouse gas and energy resource generated dominantly by methanogens at low temperatures and through the breakdown of organic molecules at high temperatures. However, methane-formation temperatures in nature are often poorly constrained. We measured formation temperatures of thermogenic and biogenic methane using a “clumped isotope” technique. Thermogenic gases yield formation temperatures between 157° and 221°C, within the nominal gas window, and biogenic gases yield formation temperatures consistent with their comparatively lower-temperature formational environments (<50°C). In systems where gases have migrated and other proxies for gas-generation temperature yield ambiguous results, methane clumped-isotope temperatures distinguish among and allow for independent tests of possible gas-formation models.

Science

Lunar anorthosite 15415: Texture, mineralogy, and metamorphic history

Lunar anorthosite 15415 consists almost entirely of anorthite (homogeneous anorthite 96.6 molecule percent), with accessory diopsidic augite and traces of hypersthene, ilmenite, and a silica mineral. The rock has had a complex metamorphic history. The texture reflects at least two episodes of shearing (followed by intense and partial recrystallization, respectively), one episode of cataclastic deformation, and one or more episodes of shattering and fragmentation.

Science

Hubble Space Telescope observations of comet P/Shoemaker-Levy 9 (1993e)

The Hubble Space Telescope observed the fragmented comet P/Shoemaker-Levy 9 (1993e) (P indicates that it is a periodic comet) on 1 July 1993. Approximately 20 individual nuclei and their comae were observed in images taken with the Planetary Camera. After subtraction of the comae light, the 11 brightest nuclei have magnitudes between ∼23.7 and 24.8. Assuming that the geometric albedo is 0.04, these magnitudes imply that the nuclear diameters are in the range ∼2.5 to 4.3 kilometers. If the density of each nucleus is 1 gram per cubic centimeter, the total energy deposited by the impact of these 11 nuclei into Jupiter's atmosphere next July will be ∼4 × 10 30 ergs (∼10 8 megatons of TNT). This latter number should be regarded as an upper limit because the nuclear magnitudes probably contain a small residual coma contribution. The Faint Object Spectrograph was used to search for fluorescence from OH, which is usually an excellent indicator of cometary activity. No OH emission was detected, and this can be translated into an upper limit on the water production rate of ∼2 × 10 27 molecules per second.

Science

The Hubble Space Telescope (HST) observing campaign on comet Shoemaker-Levy 9

The Hubble Space Telescope made systematic observations of the split comet P/Shoemaker-Levy 9 (SL9) (P designates a periodic comet) starting in July 1993 and continuing through mid-July 1994 when the fragments plunged into Jupiter's atmosphere. Deconvolutions of Wide Field Planetary Camera images indicate that the diameters of some fragments may have been as large as ∼2 to 4 kilometers, assuming a geometric albedo of 4 percent, but significantly smaller values (that is, < 1 kilometer) cannot be ruled out. Most of the fragments (or nuclei) were embedded in circularly symmetric inner comae from July 1993 until late June 1994, implying that there was continuous, but weak, cometary activity. At least a few nuclei fragmented into separate, condensed objects well after the breakup of the SL9 parent body, which argues against the hypothesis that the SL9 fragments were swarms of debris with no dominant, central bodies. Spectroscopic observations taken on 14 July 1994 showed an outburst in magnesium ion emission that was followed closely by a threefold increase in continuum emission, which may have been caused by the electrostatic charging and subsequent explosion of dust as the comet passed from interplanetary space into the jovian magnetosphere. No OH emission was detected, but the derived upper limit on the H 2 O production rate of ∼10 27 molecules per second does not necessarily imply that the object was water-poor.

Science