Efficient time-independent wave packet scattering calculations within a Lanczos subspace: H+O-2 (J=0) state-to-state reaction probabilities

An efficient Lanczos subspace method has been devised for calculating state-to-state reaction probabilities. The method recasts the time-independent wave packet Lippmann-Schwinger equation [Kouri , Chem. Phys. Lett. 203, 166 (1993)] inside a tridiagonal (Lanczos) representation in which action of the causal Green's operator is affected easily with a QR algorithm. The method is designed to yield all state-to-state reaction probabilities from a given reactant-channel wave packet using a single Lanczos subspace; the spectral properties of the tridiagonal Hamiltonian allow calculations to be undertaken at arbitrary energies within the spectral range of the initial wave packet. The method is applied to a H+O-2 system (J=0), and the results indicate the approach is accurate and stable. (C) 2002 American Institute of Physics.

Chebyshev real wave packet propagation: H+O-2 (J=0) state-to-state reactive scattering calculations

In this paper we explore the relative performance of two recently developed wave packet methodologies for reactive scattering, namely the real wave packet Chebyshev domain propagation of Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)] and the Lanczos subspace wave packet approach of Smith [J. Chem. Phys. 116, 2354 (2002); Chem. Phys. Lett. 336, 149 (2001)]. In the former method, a modified Schrodinger equation is employed to propagate the real part of the wave packet via the well-known Chebyshev iteration. While the time-dependent wave packet from the modified Schrodinger equation is different from that obtained using the standard Schrodinger equation, time-to-energy Fourier transformation yields wave functions which differ only trivially by normalization. In the Lanczos subspace approach the linear system of equations defining the action of the Green operator may be solved via either time-dependent or time-independent methods, both of which are extremely efficient due to the simple tridiagonal structure of the Hamiltonian in the Lanczos representation. The two different wave packet methods are applied to three dimensional reactive scattering of H+O-2 (total J=0). State-to-state reaction probabilities, product state distributions, as well as initial-state-resolved cumulative reaction probabilities are examined. (C) 2002 American Institute of Physics.

Long-lasting synaptic modification in the rat hippocampus resulting from NMDA receptor blockade during development

Recent reports have suggested that proper maturation of synapses in the hippocampus requires activation of NMDA receptors. We previously demonstrated that neonatal ethanol exposure results in a lasting reduction in synaptic strength in the hippocampus. To determine if this reduction was due to ethanol's effects on NMDA receptors, we investigated long-term changes in synaptic properties resulting from administration of NMDA receptor antagonists to neonatal animals. Rats were injected daily from PND 4-9 with either the noncompetitive NMDA receptor antagonist MK-801, the competitive NMDA receptor antagonist CPP, or the AMPA receptor antagonist NBQX. Control rats were either injected daily with physiological saline during the same period or left to develop normally. Hippocampal slices were prepared from nembutal-anesthetized animals between PND 35 and PND 40. The maximum pEPSP and PS values were not significantly different between controls and NMDA antagonist-treated animals. However, slices from animals injected with NMDA receptor antagonists required higher stimulus currents to attain comparable pEPSPs. The ratio of the slope of the pEPSP to the amplitude of the presynaptic volley was also reduced, as were pEPSP responses to specific stimulus currents. None of these effects were observed in slices prepared from animals treated with the AMPA receptor antagonist NBQX. Glutamate receptor antagonism did not produce lasting changes in long-term potentiation or paired-pulse facilitation. These results indicate activation of NMDA receptors during development is necessary for proper development of synapses. (C) 2001 Wiley-Liss, Inc.

Upstream porthole injection in a 2-D scramjet model

Injection from portholes upstream of the combustion chamber was investigated as a method of delivering fuel into a scramjet. This method reduces the viscous drag on a model by allowing a reduction in the length of the combustion chamber. At experimental enthalpies of 3.0 MJ/kg in the T4 shock tunnel, there was no evidence of combustion in the intake, either by shadowgraph or pressure measurements. Combustion was observed in the combustion chamber. A theoretical extension of these results is made to a hot wall scenario.

New type of dual-channel PAM chlorophyll fluorometer for highly sensitive water toxicity biotests

A new type of dual-channel PAM chlorophyll fluorometer has been developed, which is specialised in the detection of extremely small differences in photosynthetic activity in algae or thylakoids suspensions. In conjunction with standardised algae cultures or isolated thylakoids, the new device provides an ultrasensitive biotest system for detection of toxic substances in water samples. In this report, major features of the new device are outlined and examples of its performance are presented using suspensions of Phaeodactylum tricornutum (diatoms) and of freeze-dried thylakoids of Lactuca sativa (salad). Investigated and reference samples are exposed to the same actinic intensity of pulse-modulated measuring light. The quantum yields are assessed by the saturation pulse method. Clock-triggered repetitive measurements of quantum yield typically display a standard deviation of 0.1%, corresponding to the inhibition induced by 0.02 mug diuron l(-1). Hence, for diuron or compounds with similar toxicity, the detection limit is well below the 0.1 mug l(-1) defined as the limit for the presence of a single toxic substance in water by the European Commission drinking water regulation. The amounts of water and biotest material required for analysis are very small, as a single assay involves two 1 ml samples, each containing ca. 0.5 mug chlorophyll. Both with Phaeodactylum and thylakoids the relationship between inhibition and diuron concentration is strictly linear up to 10% inhibition, with very similar slopes. Apparent inhibition depends on the actinic effect of the measuring light, showing optima at 6 and 4 mumol quanta m(-2) s(-1) with Phaeodactylum and thylakoids, respectively.

Ventilatory effects of neurophysiological facilitation and passive movement in patients with neurological injury

Thirteen intubated, high dependency patients with neurological injuries were studied in order to investigate the short term respiratory effects of neurophysiological facilitation and passive movement on tidal volume (V-T), minute ventilation (V-E), respiratory rate (V-R) and oxygen saturation (SpO(2)). The subjects were studied under four conditions: no intervention (control) and during periods of neurophysiological facilitation, passive movement and sensory stimulation. All periods were standardised to three minutes duration and all parameters were recorded before and after each intervention. Neurophysiological facilitation produced significant increases (p < 0.01) in V-E and SpO(2) (p < 0.05) when compared with control values, with an overall mean increase in V-E of 14.6%. Similarly, passive movement increased V-E (p < 0.01) by an average of 9.8% and also increased SpO(2) (p < 0.01). In contrast, sensory stimulation produced significant increases (p < 0.01) in SpO(2) with control levels, with no significant change in V-T or V-E. There was no significant difference in V-R with all treatments. This study provides preliminary evidence of improved short term ventilatory function following neurophysiological facilitation, independent of generalised sensory stimulation, which has not been previously examined in the literature, supporting its use in the management of high dependency neurological patients.

Role of oxygen in the nitrous oxide/carbon reaction

An investigation of the role of oxygen in the nitrous oxide/carbon reaction was carried out on various carbon samples (both graphitic and nongraphitic) over a range of temperatures and partial pressures. Previous work reported that oxygen strongly inhibited the nitrous oxide/carbon reaction. Large ratios of O-2/N2O were used in all previous work. In this work, the O-2/N2O ratio was kept below 1, and we found that oxygen did not inhibit the rate of the C + N2O reaction. Instead, the rate of the reaction in the presence of oxygen was essentially that predicted by the two independent reactions, nitrous oxide/carbon and oxygen/carbon, occurring simultaneously. A simple theoretical explanation is given for the observations, both past and present, on the basis of competitive chemisorption of nitrous oxide and oxygen on active sites.

Assessing the self-heating behaviour of Callide coal using a 2-metre column

A 2-m, adiabatic column has been successfully refurbished and recommissioned for coal self-heating research at The University of Queensland. Subbituminous coal from the Callide Coalfields reached thermal runaway in just under 19 days from a starting temperature of 20-22 degreesC. The coal was loaded as two layers, with an R-70 index of 2.73 degreesC h(-1) and 5.90 degreesC h(-1) for the upper layer and lower layer respectively. Initially, a hotspot developed in the upper layer between 120 and 140 cm from the air inlet due to moisture adsorption. After 7 days, self-heating in the lower half of the column began to take over, consistent with the higher R-70 index of this coal. The location of the final hotspot was approximately 60 cm from the air inlet. Further tests on Australian coals, with the column, will enable a better understanding of coal self-heating under conditions closely resembling mining, transport and storage of coal. The results from the column will also provide industry with the information needed to manage the coal self-heating hazard. (C) 2002 Elsevier Science Ltd. All rights reserved.

Structural ordering of coal char during heat treatment and its impact on reactivity

The effect of heat treatment on the structure of an Australian semi-anthracite char was studied in detail in the 850-1150degreesC temperature range using XRD, HRTEM, and electrical resistivity techniques. It was found that the carbon crystallite size in the char does not change significantly during heat treatment in the temperature range studied, for both the raw coal and its ash-free derivative obtained by acid treatment. However, the fraction of the organized carbon in the raw coal chars, determined by XRD, increased with increase of heat treatment time and temperature, while that for the ash-free coal chars remained almost unchanged. This suggests the occurrence of catalytic ordering during heat treatment, supported by the observation that the electrical resistivity of the raw coal chars decreased with heat treatment, while that of the ash-free coal chars did not vary significantly. Further confirmatory evidence was provided by high resolution transmission electron micrographs depicting well-organized carbon layers surrounding iron particles. It is also found that the fraction of organized carbon does not reach unity, but attains an apparent equilibrium value that increases with increase in temperature, providing an apparent heat of ordering of 71.7 kJ mol(-1) in the temperature range studied. Good temperature-independent correlation was found between the electrical resistivity and the organized carbon fraction, indicating that electrical resistivity is indeed structure sensitive. Good correlation was also found between the electrical resistivity and the reactivity of coal char. All these results strongly suggest that the thermal deactivation is the result of a crystallite-perfecting process, which is effectively catalyzed by the inorganic matter in the coal char. Based on kinetic interpretation of the data it is concluded that the process is diffusion controlled, most likely involving transport of iron in the inter-crystallite nanospaces in the temperature range studied. The activation energy of this transport process is found to be very low, at about 11.8 kJ mol(-1), which is corroborated by model-free correlation of the temporal variation of organized carbon fraction as well as electrical resistivity data using the superposition method, and is suggestive of surface transport of iron. (C) 2002 Elsevier Science Ltd. All rights reserved.

gamma-alumina nanofibers prepared from aluminum hydrate with poly(ethylene oxide) surfactant

Introducing poly(ethylene oxide) surfactant to aluminum hydrate colloids can effectively direct the crystal growth of boehmite and the crystal morphology of final gamma-alumina crystallites. Fibrous crystallites of gamma-alumina about 3-4 nm thick and 30-60 nm long are obtained. They stack randomly, resulting in a structure with a low contact area between the fibers but with a very large porosity. Such a structure exhibits strong resistance to sintering when heated to high temperatures. A sample retains a BET surface area of 68 m(2)/g, after being heated to 1473 K. The surfactant molecules form micelles that interact with the colloid particles of aluminum hydroxide through hydrogen bonding. This interaction is not sufficient to change the intrinsic crystal structure of boehmite, but induces profound changes in the morphology of boehmite crystallites and their growth. The surfactant-induced fiber formation (SIFF) process has distinct features from templated synthesis but shows similarities in some respects to biomineralization processes in which inorganic crystals with complex morphological shapes can be formed in biological systems. SIFF offers an effective approach to create new nanostructures of inorganic oxide from aqueous media.

Simulation of the micro-physics of rocks using LSMearth

The particle-based Lattice Solid Model (LSM) was developed to provide a basis to study the physics of rocks and the nonlinear dynamics of earthquakes (MORA and PLACE, 1994; PLACE and MORA, 1999). A new modular and flexible LSM approach has been developed that allows different microphysics to be easily included in or removed from the model. The approach provides a virtual laboratory where numerical experiments can easily be set up and all measurable quantities visualised. The proposed approach provides a means to simulate complex phenomena such as fracturing or localisation processes, and enables the effect of different micro-physics on macroscopic behaviour to be studied. The initial 2-D model is extended to allow three-dimensional simulations to be performed and particles of different sizes to be specified. Numerical bi-axial compression experiments under different confining pressure are used to calibrate the model. By tuning the different microscopic parameters (such as coefficient of friction, microscopic strength and distribution of grain sizes), the macroscopic strength of the material and can be adjusted to be in agreement with laboratory experiments, and the orientation of fractures is consistent with the theoretical value predicted based on Mohr-Coulomb diagram. Simulations indicate that 3-D numerical models have different macroscopic properties than in 2-D and, hence, the model must be recalibrated for 3-D simulations. These numerical experiments illustrate that the new approach is capable of simulating typical rock fracture behaviour. The new model provides a basis to investigate nucleation, rupture and slip pulse propagation in complex fault zones without the previous model limitations of a regular low-level surface geometry and being restricted to two-dimensions.

Prolonged retention after aggregation into secretory granules of human R183H-growth hormone (GH), a mutant that causes autosomal dominant GH deficiency type II

Human R183H-GH causes autosomal dominant GH deficiency type II. Because we show here that the mutant hormone is fully bioactive, we have sought to locate an impairment in its progress through the secretory pathway as assessed by pulse chase experiments. Newly synthesized wild-type and R183H-GH were stable when expressed transiently in AtT20 cells, and both formed equivalent amounts of Lubrol-insoluble aggregates within 40 min after synthesis. There was no evidence for intermolecular disulfide bond formation in aggregates of wild-type hormone or the R183H mutant. Both wildtype and R183H-GH were packaged into secretory granules, assessed by the ability of 1 mm BaCl2 to stimulate release and by immunocytochemistry. The mutant differed from wildtype hormone in its retention in the cells after packaging into secretory granules; 50% more R183H-GH than wild-type aggregates were retained in AtT20 cells 120 min after synthesis, and stimulated release of R183H-GH or a mixture of R183H-GH and wild-type that had been retained in the cell was reduced. The longer retention of R183H-GH aggregates indicates that a single point mutation in a protein contained in secretory granules affects the rate of secretory granule release.

Competition and resource availability in an annual plant community dominated by an invasive species, Carrichtera annua (L. Aschers.), in South Australia

The last decade has seen spirited debates about how resource availability affect the intensity of competition. This paper examines the effect that a dominant introduced species, Carrichtera annua, has upon the winter annual community in the arid chenopod shrublands of South Australia. Manipulative field experiments were conducted to assess plant community response to changing below-ground resource levels and to the manipulation of the density of C. annua. Changes in the density of C. annua had little effect on the abundance of all other species in the guild. Nutrient addition produced an increase in the biomass of the most abundant native species, Crassula colorata. An analysis of the root distribution of the main species suggested that the areas of soil resource capture of C. annua and C. colorata are largely segregated. Our results suggest that intraspecific competition may be stronger than interspecific competition, controlling the species responses to increased resource availability. The results are consistent with a two-phase resource dynamics systems, with pulses of high resource availability triggering growth, followed by pulses of stress. Smaller plants were nutrient limited under natural field conditions, suggesting that stress experienced during long interpulse phases may override competitive effects after short pulse phases. The observed differences in root system structure will determine when plants of a different species are experiencing a pulse or an interpulse phase. We suggest that the limitations to plant recruitment and growth are the product of a complex interplay between the length and intensity of the pulse of resource availability, the duration and severity of the interpulse periods, and biological characters of the species.

Photosynthetic responses of the coral Montipora digitata to cold temperature stress

Coral bleaching events have become more frequent and widespread, largely due to elevated sea surface temperatures. Global climate change could lead to increased variability of sea surface temperatures, through influences on climate systems, e.g. El Nino Southern Oscillation (ENSO). Field observations in 1999, following a strong ENSO, revealed that corals bleached in winter after unusually cold weather. To explore the basis for these observations, the photosynthetic responses of the coral species Montipora digitata Studer were investigated in a series of temperature and light experiments. Small replicate coral colonies were exposed to ecologically relevant lower temperatures for varying durations and under light regimes that ranged from darkness to full sunlight. Photosynthetic efficiency was analyzed using a pulse amplitude modulated (PAM) fluorometer (F-0, F-m, F-v/F-m), and chlorophyll a (chl a) content and symbiotic dinoflagellate density were analyzed with spectrophotometry and microscopy, respectively. Cold temperature stress had a negative impact on M digitata colonies indicated by decreased photosynthetic efficiency (F-v/F-m), loss of symbiotic dinoflagellates and changes in photosynthetic pigment concentrations. Corals in higher light regimes were more susceptible to cold temperature stress, Moderate cold stress resulted in photoacclimatory responses, but severe cold stress resulted in photodamage, bleaching and increased mortality. Responses to cold temperature stress of M digitata appeared similar to that observed in corals exposed to warmer than normal temperatures, suggesting a common mechanism. The results of this study suggest that corals and coral reefs may also be impacted by exposure to cold as well as warm temperature extremes as climate change occurs.

Haemodynamic response to TENS applied to upper thoracic nerve roots in normal subjects

This study investigated the haemodynamic response to the 90-minute application of 85 Hz transcutaneous electrical nerve stimulation (TENS) to the T1 and T5 nerve roots. Comparison was made between 20 healthy subjects who had TENS stimulation and a separate group of 20 healthy subjects who rested for 90 minutes. Pulse and blood pressure were measured just prior to the start of TENS stimulation, after 30 minutes of stimulation, and after 90 minutes of stimulation (immediately after stopping TENS) or at completion of the rest time depending on group allocation. The rate pressure product was calculated from the pulse and systolic blood pressure data. Multivariate repeated measures analysis showed a significant group effect for TENS (p = 0.048). Univariate repeated measures analyses showed a significant group by time effect due to TENS on systolic blood pressure over the 90-minute time period (p = 0.028). Separate group repeated measures ANOVA showed a significant decline in heart rate (p = 0.000), systolic blood pressure (p = 0.013) and rate pressure product (p = 0.000) for the TENS group, while the control resting group showed a significant decline in heart rate only (p = 0.04). The application of 85 Hz TENS to the upper thoracic nerve roots causes no adverse haemodynamic effects in healthy subjects.