烃基酚类化合物结构与毒性关系研究

有机化合物通常由电性各异的氢、碳、氮、氧、硫及卤素等原子以共价键结合而成,从分子的三维空间结构出发,按照不同类型原子之间电性相互作用得到一种分子结构表达方法--三维分子电性相互作用矢量(three dimensional molecular electronegativity interaction vector,3D...     

Modelling of paralytic shellfish toxin biotransformations in the course of Crassostrea gigas detoxification kinetics

The aim of this study was to evaluate the importance of biotransformation of paralytic shellfish toxins during the detoxification process in contaminated oysters. Mathematical models based upon the detoxification patterns of digestive gland and other tissues were developed. It was demonstrated that biotransformations do not seem to play an important role in digestive gland or other tissue detoxification kinetics with our data set. Moreover, different toxin transfers from digestive gland toward other tissues were investigated. No significant transfer was highlighted in our data set. These first conclusions were drawn after comparing the results obtained from 13 biotransformations and identifiable transfer scenarios. Finally, to determine a more robust model, all 12 states corresponding to toxic compounds and tissues were aggregated into a single state model. The best adjustment was obtained with a simple one-compartment model based on total flesh toxicity with elimination rate expressed by a function depending on initial concentrations of GTX3 and GTX2 (i.e. the two major toxic compounds found in contaminated oysters).     

Estimating the potential impact of vegetation on the water cycle requires accurate soil water parameter estimation

It is well known that vegetation dynamics at the catchment scale depends on the prevailing weather and soil moisture conditions. Soil moisture, however, is not equally distributed in space due to differences in topography, weather patterns, soil properties and the type and amount of vegetation cover. To elucidate the complex interaction between vegetation and soil moisture, the dynamic vegetation model LPJ-GUESS (Smith et al., 2001), which provides estimations of vegetation dynamics, but does not consider lateral water fluxes was coupled with the hydrological TOPMODEL (cf. Beven, 2001) in order to be able to evaluate the importance of these lateral fluxes. The new model LG-TM was calibrated and validated in two climatically different mountain catchments. The estimations of runoff were good, when monthly and weekly time scales were considered, although the low flow periods at winter time were somewhat underestimated. The uncertainty in the climate induced change vegetation carbon storage caused by the uncertainty in soil parameters was up to 3-5 kg C m⁻² (depending on elevation and catchment), compared to the total change in vegetation carbon storage of 5-9 kg C m⁻². Therefore accurate estimates of the parameters influencing the water holding capacity of the soil, for example depth and porosity, are necessary when estimating future changes in vegetation carbon storage. Similarly, changes in plant transpiration due to climatic changes could be almost double as high (88 mm m⁻²) in the not calibrated model compared to the new model version (ca 50 mm m⁻² transpiration change). The uncertainties in these soil properties were found to be more important than the lateral water exchange between grid cells, even in steep topography at least for the temporal and spatial resolution used here.     

Diameter growth models for mixed-species stands of Coastal British Columbia including thinning and fertilization effects

In this study, diameter growth models for three species growing in mixed-stands of Coastal British Columbia (BC), Canada, under a variety of silvicultural treatments were developed. The three species were: Douglas-fir (Pseudotsuga menziesii var. menziesii (Mirb.) Franco), western hemlock (Tsuga heterophylla (Raf.) Sarg.), and western redcedar (Thuja plicata Donn). A Box and Lucas model (1959) was initially fitted to the diameter growth series for each tree, as this model is very flexible and was based on processes reflective of the metabolic processes governing tree growth. Next, a random coefficients modelling approach (i.e., parameter prediction approach) was used to modify the estimated parameters for each species using functions of tree size and stage of development, site productivity, and inter-tree competition variables, while accounting for temporal correlation within trees. Impacts of fertilization on diameter growth were estimated by including the time since fertilization as an additional variable. Since state variables that are changed as a result of thinning were already in the model, accurate results post-thinning were obtained with no changes to the model. For the combined effects of thinning and fertilization, a two-step additive approach was used, where the state variables were changed following thinning and the diameter increment was modified for fertilization using the time since fertilization variable. Results indicated that multiple treatments sustain a change in growth for a longer time period following treatment than thinning or fertilization alone.     

A numerical model of wave- and current-driven nutrient uptake by coral reef communities

We developed a numerical model capable of simulating the spatial zonation of nutrient uptake in coral reef systems driven by hydrodynamic forcing (both from waves and currents). Relationships between nutrient uptake and bed stress derived from flume and field studies were added to a four-component biogeochemical model embedded within a three-dimensional (3-D) hydrodynamic ocean model coupled to a numerical wave model. The performance of the resulting coupled physical-biogeochemical model was first evaluated in an idealized one-dimensional (1-D) channel for both a pure current and a combined wave-current flow. Waves in the channel were represented by an oscillatory flow with constant amplitude and frequency. The simulated nutrient concentrations were in good agreement with the analytical solution for nutrient depletion along a uniform channel, as well as with existing observations of phosphate uptake across a real reef flat. We then applied this integrated model to investigate more complex two-dimensional (2-D) nutrient dynamics, firstly to an idealized coral reef-lagoon morphology, and secondly to a realistic section of Ningaloo Reef in Western Australia, where nutrients were advected into the domain via alongshore coastal currents. Both the idealized reef and Ningaloo Reef simulations showed similar patterns of maximum uptake rates on the shallow forereef and reef crest, and with nutrient concentration decreasing as water flowed over the reef flat. As a result of the cumulative outflow of nutrient-depleted water exiting the reef channels and then being advected down the coast by alongshore currents, both reef simulations exhibited substantial alongshore variation in nutrient concentrations. The coupled models successfully reproduced the observed spatial-variability in nitrate concentration across the Ningaloo Reef system.     

Modelling the spatial population dynamics of the green oak leaf roller (Tortrix viridana) using density dependent competitive interactions: Effects of herbivore mortality and varying host-plant quality

Cyclic population dynamics of forest insects with periods of more than two generations have been discussed in relation to a variety of extrinsic and intrinsic forces. In the present study, we employed the selection pressure of density dependent competitive interactions according to Witting's equations (Witting, 2000) as driver for a discrete spatiotemporal model of the green oak leaf roller (Tortrix viridana). The model was successfully parameterised to rebuild the cyclic population dynamics of an empirical data set of a 30-year leaf roller monitoring in Russia. Our analysis focussed on the role of herbivore mortality and host plant food quality, which have a significant effect on T. viridana population dynamics. An additional egg or larvae mortality lowers population density and can lead to selection pressures that favour individuals with higher growth rate. This increased population growth rate can not only compensate the additional mortality, but also can lead to higher average moth abundances in subsequent generations. Furthermore, we analysed the effect of inter- and intraspecific variation in host plant quality on herbivore population dynamics and the spatial distribution of abundance and defoliation patterns. We found significant effects of the qualitative composition of a trees neighbourhood on the herbivore population of the respective tree. Also, the patchy damage patterns observable in reality have been reproduced by the present model. The applicability of the model approach and the putative genetic processes underlying Witting's model are discussed.     

Implications of ecological data constraints for integrated policy and livelihoods modelling: An example from East Kalimantan, Indonesia

Policy and human livelihoods modelling increasingly demands integrated research which requires ecological expertise. However, contributions from ecologists are often based on sparse data. Rather than discounting such data, in this paper we demonstrate how ecological modelling can effectively contribute to the development of policy recommendations in spite of data constraints. In a petrol subsidy analysis in East Kalimantan, Indonesia, we accounted for ecological data uncertainty by (a) assuming large parameter value ranges and (b) conducting a robustness test for policy recommendations. In addition to data scarcity, counter-intuitive results emerged emphasising the need for model validation. These counter-intuitive results indicated that decreasing petrol prices led to increased poverty. This informed a policy recommendation to prevent the reduction of petrol prices below IDR 5500 per litre. Using two key livelihood resources (fish and honey), we found that while a traditional sensitivity analysis suggested highly robust results, a robustness test indicated that policy recommendations would change if the incorrectness of parameter values approached 50%. The results show that ecological modelling can contribute effectively in spite of sparse data to guide policy, as well as identifying future research priorities.     

Rayleigh波在饱和半空间中凹陷地形周围的散射

饱和场地中波的传播同单相介质情况具有显著的差异。基于Biot固液两相介质理论,采用间接边界积分方程法,求解了Rayleigh波在饱和半空间中凹陷地形周围的二维散射问题。由分布在凹陷表面附近的虚拟波源构造散射波场,由边界条件确定虚拟波源的密度。总波场由自由波场和散射波场叠加而得。通过详细的参数分析,研究了入射波频率、边界渗透条件、孔隙率、凹陷形状等因素对Rayleigh波散射的影响,得出了一些有益的结论。