Molecular simulations of metal adsorption to bacterial surfaces

The atomic-scale interactions that occur between cations and the metal-binding cell wall components common to many gram-positive bacteria were investigated using molecular simulations techniques. We examined the adsorption of Cd and Pb onto peptidoglycan and teichoic acid components of the bacterial cell wall using classical energy force field methods. Within the framework of molecular mechanics and the Cerius² modeling software, we used energy minimization, conformational analysis, and molecular dynamics to examine the different components of the cell wall and to determine relative binding energies and structural configurations of the cell wall components, both with and without the metals present. Electronic structure calculations of representative metal-organic complexes validate the more practical classical methods required in simulating the large number of atoms associated with the cell wall components. The classical force field simulations were conducted in both gas phase and solvated periodic cells. Force field-based simulation techniques can adequately describe the interactions of Cd with the cell wall, defining both metal ion coordinations and binding distances. However, the classical force field approach is inconsistent in describing the observed Pb-cell wall interactions due to possible limitations in the force field parameters, the propensity for Pb to form hydroxides at circumneutral pH, or the dominance of other adsorption mechanisms.     

Sugarloaf Mountain,central Arizona,USA: A small-scale example of Miocene basalt-rhyolite magma mixing to yield andesitic magmas

Sugarloaf Mountain is a 200-m high volcanic landform in central Arizona, USA, within the transition from the southern Basin and Range to the Colorado Plateau. It is composed of Miocene alkalic basalt (47.2–49.1?wt.% SiO₂; 6.7–7.7?wt.% MgO) and overlying andesite and dacite lavas (61.4–63.9?wt.% SiO₂; 3.5–4.7?wt.% MgO). Sugarloaf Mountain therefore offers an opportunity to evaluate the origin of andesite magmas with respect to coexisting basalt. Important for evaluating Sugarloaf basalt and andesite (plus dacite) is that the andesites contain basaltic minerals olivine (cores Fo_76-86) and clinopyroxene (～Fs_9-18Wo_35-44) coexisting with Na-plagioclase (An_48-28Or_1.4–7), quartz, amphibole, and minor orthopyroxene, biotite, and sanidine. Noteworthy is that andesite mineral textures include reaction and spongy zones and embayments in and on Na-plagioclase and quartz phenocrysts, where some reacted Na-plagioclases have higher-An mantles, plus some similarly reacted and embayed olivine, clinopyroxene, and amphibole phenocrysts.Fractional crystallization of Sugarloaf basaltic magmas cannot alone yield the andesites because their ～61 to 64?wt.% SiO₂ is attended by incompatible REE and HFSE abundances lower than in the basalts (e.g., Ce 77–105 in andesites vs 114–166?ppm in basalts; Zr 149–173 vs 183–237; Nb 21–25 vs 34–42). On the other hand, andesite mineral assemblages, textures, and compositions are consistent with basaltic magmas having mixed with rhyolitic magmas, provided the rhyolite(s) had relatively low REE and HFSE abundances. Linear binary mixing calculations yield good first approximation results for producing andesitic compositions from Sugarloaf basalt compositions and a central Arizona low-REE, low-HFSE rhyolite. For example, mixing proportions 52:48 of Sugarloaf basalt and low incompatible-element rhyolite yields a hybrid composition that matches Sugarloaf andesite well ? although we do not claim to have exact endmembers, but rather, viable proxies. Additionally, the observed mineral textures are all consistent with hot basalt magma mixing into rhyolite magma. Compositional differences among the phenocrysts of Na-plagioclase, clinopyroxene, and amphibole in the andesites suggest several mixing events, and amphibole thermobarometry calculates depths corresponding to 8–16?km and 850° to 980?°C. The amphibole P-T observed for a rather tight compositional range of andesite compositions is consistent with the gathering of several different basalt-rhyolite hybrids into a homogenizing ‘collection' zone prior to eruptions. We interpret Sugarloaf Mountain to represent basalt-rhyolite mixings on a relatively small scale as part of the large scale Miocene (～20 to 15 Ma) magmatism of central Arizona. A particular qualification for this example of hybridization, however, is that the rhyolite endmember have relatively low REE and HFSE abundances.     

Guadalupian （Middle Permian） Conodont Faunas at Shangsi Section, Northeast Sichuan Province

This study recovered the Guadalupian conodont faunas from Shangsi (上寺) Section in Northeast Sichuan (四川). Four genera and nine species were identified, and three conodont zones were recognized and established; they include Jinogondolella nankingensis Zone, J. aserrata Zone, and J. postserrata Zone. The Roadian and Wordian boundary is set in the interval 5 m from the top of Bed 86 by the first appearance of the conodont J. aserrata. The Wordian and Capitanian boundary is set in the interval 2.3 m from the top of the Bed 95 by the first appearance of J. postserrata. Most of the specimens demonstrated low color alteration index (CAI) as 1.5-3, indicating that most part of the Maokou (茅口) Formation may have the suitable thermal conditions for the formation of oil source rocks.     

An approach to use of aerial photos in small scale soil mapping based on experience of Jodhpur district,Rajasthan

Photocharacteristics of some of the dominant soils were already known from experience within and outside the survey area. Using these known photocharacteristics an interpretation was carried out enabling a coverage of nearly 65% of the total area of the district. Simultaneously, the remaining 35% area split into various sized patches was photo-analysed and the characteristics noted. Thereafter field traversing was taken to carry out checking of the already interpreted area and interpretation of photo-analytical units and a few uncertain areas. This method of partial interpretation-cum-analysis in the first stage itself was found fully workable for the present area. Interpretations of some of the new dominant analytical units are reported.     

Prediction of weather parameters on a very short time scale by an Auto Regressive process for aviation flight planning

Forecasting weather parameters such as temperature and pressure with a reasonable degree of accuracy three hours ahead of the scheduled departure of an aircraft helps economic and efficient planning of aircraft operations. However, these two parameters exhibit a high degree of persistency and have nonstationary mean and variance at sub-periods (i.e. at 0000, 0300, 0600,…, 2100UTC). Hence these series have been standardised (to have mean 0 and variance 1) and thereafter seasonal differenced (lag 8) to achieve almost near stationarity. An attempt has been made to fit the standardised and seasonal differenced series of Chennai (a coastal station) and Trichy (an inland station) airport into an Auto Regressive (AR) process. The model coefficients have been estimated based on adaptive filter algorithm which uses the method of convergence by the steepest descent. The models were tested with an independent data set and diagnostic checks were made on the residual error series. An independent estimation of fractal dimension has also been made in this study to conform the number parameters used in the AR processes. The models contemplated in this study are parsimonious and can be used to forecast surface temperature and pressure.     

A three dimensional model of muckpile formation and grade boundary movement in open pit blasting

Summary Formulation and case studies of a three dimensional kinematic model are presented. Thein situ overburden geometry can be simulated accurately and various initiation patterns of blasts can be modelled. The overburden geometry, hole patterns and explosive distribution are all explicit model inputs. Because the effect of explosive properties, rock mass condition and inter-row delay are very difficult to measure in terms of blast performance, these are represented in the model by control parameters which are left for calibration using field data. The output of the model is a three dimensional muckpile shape of any cross section and a contour map of grade distribution within the muckpile. Two case studies are presented which have shown that the model is a valuable tool for optimizing production blasting as well as for controlling grade dilution during blasting.     

Seismotectonics of the Calabrian arc

Relocation of intermediate and deep earthquakes of Tyrrhenian Sea area through joint hypocenter determination for the period 1962–1979, has allowed a more detailed definition of the geometry of this peculiar Benioff zone. Earthquakes dip along a quasi-vertical plane to 250 km depth; there is a 50° dip in the 250–340 km depth range, and a low dip angle to 480 km depth. The structure sketched from the hypocenters is almost continuous, but most energy has been released in the 230–340 km depth interval. An evaluation of fault plane solutions of intermediate earthquakes in this area indicates predominance of down-dip compressions in the central part of the slab. At the border, strike-slip motion occurs independent of depth. Some earthquakes that occurred at intermediate depth (less than 100 km) along the Ionian margin of Calabria show predominance of reverse faulting, with the P-axis oriented SE-NW. However, shallow earthquakes in the Calabria-Sicily region indicate a more complex motion, with predominance of normal faulting. A possible interpretation of these features according to the available geological history, which involves subduction of continental lithosphere, is discussed.     

Compressibility of titanosilicate melts

The effect of composition on the relaxed adiabatic bulk modulus (K₀) of a range of alkali- and alkaline earth-titanosilicate [X ₂ ^n/n+ TiSiO₅ (X=Li, Na, K, Rb, Cs, Ca, Sr, Ba)] melts has been investigated. The relaxed bulk moduli of these melts have been measured using ultrasonic interferometric methods at frequencies of 3, 5 and 7 MHz in the temperature range of 950 to 1600°C (0.02 Pa s < _s < 5 Pa s). The bulk moduli of these melts decrease with increasing cation size from Li to Cs and Ca to Ba, and with increasing temperature. The bulk moduli of the Li-, Na-, Ca- and Ba-bearing metasilicate melts decrease with the addition of both TiO₂ and SiO₂ whereas those of the K-, Rb- and Cs-bearing melts increase. Linear fits to the bulk modulus versus volume fraction of TiO₂ do not converge to a common compressibility of the TiO₂ component, indicating that the structural role of TiO₂ in these melts is dependent on the identity of the cation. This proposition is supported by a number of other property data for these and related melt compositions including heat capacity and density, as well as structural inferences from X-ray absorption spectroscopy (XANES). The compositional dependence of the compressibility of the TiO₂ component in these melts explains the difficulty incurred in previous attempts to incorporate TiO₂ in calculation schemes for melt compressibility. The empirical relationship KV^-4/3 for isostructural materials has been used to evaluate the compressibility-related structural changes occurring in these melts. The alkali metasilicate and disilicate melts are isostructural, independent of the cation. The addition of Ti to the metasilicate composition (i.e. X₂TiSiO₅), however, results in a series of melts which are not isostructural. The alkaline-earth metasilicate and disilicate compositions are not isostructural, but the addition of Ti to the metasilicate compositions (i.e. XTiSiO₅) would appear, on the basis of modulus-volume systematics, to result in the melts becoming isostructural with respect to compressibility.     

Mineral magnetic characterization of the Godavari river sediments: Implications to Deccan basalt weathering

Mineral magnetic analysis including thermo-magnetic studies and clay mineralogy on bed load and floodplain sediments from the Godavari river indicate distinct mineral assemblages. The floodplain sediments up to the delta region are characterised by unimodal ferrimagnetic mineralogy marked by the presence of maghemite and single domain magnetites derived from Deccan basalts. On the other hand the bed loads show varied magnetic mineral assemblages depicting greater local mixing from the non-basaltic bedrock province. The temperature dependent magnetic susceptibility and clay mineralogy of the floodplain samples show titanomagnetites (Fe₃O₄-Fe₂TiO₄), maghemite (χ _LF-Fe₂O₃) and smectite that are characteristic of the Deccan Volcanic Province (DVP). Presence of this ferrimagnetically dominant unimodal assemblage up to the delta region and probably into the Bay of Bengal off the Godavari river is attributed to extensive chemical weathering of the basalt. The quantitative approach of mineral magnetism, therefore, can be used to study the paleomonsoon variability and its relation to Deccan basalt weathering from the Godavari-Bengal fan system.