分子模拟方法在爆炸反应机理方面的应用进展

针对爆炸过程反应机理异常复杂,实验检测手段对其认识匮乏的现状,综述了量子化学、反应分子动力学等分子模拟方法的特点及研究进展,分析了分子模拟技术在燃爆机理研究中的应用进展,包括量子化学方法对于燃料热解/燃烧、瓦斯等可燃体系爆炸过程的微观基元反应步骤、反应能垒及热力学参数的计算,以及反应分子动力学(ReaxFF MD)在含能材料、可燃混合气等复杂爆炸体系获取可能的反应路径及中间自由基变化的应用。对分子模拟方法在爆炸领域研究的应用提出了建议及展望,指出ReaxFF MD和密度泛函理论(DFT)相结合是一种研究复杂爆炸体系微观反应机理极具潜力的方法,借助先进的分析检测手段对模拟方法的验证及修正,能获取更准确、全面的微观反应动力学模型。     

努力创建地震预报的应用基础学科——兼论板内现今地壳运动动力学

分析地震预报已取得的成就和面临的困境,根据国内外各相关学科的新进展,作者认为创建地震预报的应用基础学科是当务之急。一种可能的选择是,在现今地球动力学、动力大地测量学(地壳形变学)、实时大地构造学及系统科学、非线性动力学等前沿学科的交叉部位上,逐步建立板内现今地壳运动动力学(或板内现今构造微动态动力学、或板内地壳形变系统动力学)。它既是地震、火山、滑坡、泥石流等灾害预测的应用基础,又是立脚于中国的全球变化研究。对它的意义、研究对象、内容与方法作了探讨,最后提出了一批建议着手开展的应用基础研究课题。     

Assessing the impact of biological control of Plutella xylostella through the application of Lotka–Volterra model

The Lotka–Volterra model was applied to the population densities of diamondback moth (DBM), Plutella xylostella (L.) and its exotic larval parasitoid Diadegma semiclausum (Hellen) data that was collected earlier by icipe's DBM biological control team. The collections were done for 15 months before the release and 36 months after release of the parasitoid in two areas; in Werugha, Coast Province of Kenya and Tharuni, Central Province of Kenya, respectively. For each area in pre- and post-release periods, we estimated Lotka–Volterra model parameters from the minimization of the loss function between the theoretical and experimental time-series datasets following the Nelder-Mead multidimensional method. The model estimated a reduction in the value of the steady state of DBM population from 4.86 to 2.17 in Werugha and from 6.11 to 3.76 and 3.45 (with and without exclusion of the time before D. semiclausum recovery) in Tharuni when transiting from the pre- and post-release periods, respectively. This change was a consequence of the newly introduced parasitoid, in the areas. The study presented a successful and detailed technique for non-linear model parameters restoration which was demonstrated by the correct mimicking of empirical datasets from the classical biological control with D. semiclausum, in different areas of Kenya. The applied model has measured the parasitoids impact on the DBM biological control through a quantitative estimate of the effectiveness of the newly introduced species D. semiclausum. These equations may therefore be used as tool for decision making in the implementation for such pests’ management system strategy.     

Connectivity or demography: Defining sources and sinks in coral reef fish metapopulations

The identity of an individual patch as a source or a sink within a metapopulation is a function of its ability to produce individuals and to disperse them to other patches. In marine systems patch identity is very often defined by dispersal ability alone—upstream patches are sources—while issues of variable habitat quality (which affects local production) are ignored. This can have important ramifications for the science of marine reserve siting. This study develops a spatially explicit source–sink metapopulation model for reef fish and uses it to evaluate the relative importance of connectivity versus demography and how this depends upon the level of local larval retention and the strength of density-dependent recruitment. Elasticity analyses indicated that patch contribution (source or sink) was more sensitive to demographic parameters (particularly survival) than connectivity and this effect was conserved even under strong levels of density-dependence and was generally strengthened as local retention increased. Variability in the relationship between parameter elasticity and local retention was shown to be dependent upon the magnitude of connectivity for an individual patch relative to a critical connectivity value. The proportion of larvae lost due to transport processes was an important parameter which directly affected the magnitude of this critical connectivity value. Patches with connectivity values less than the critical value contributed to the metapopulation largely via production (i.e., local demographics most important). As local retention increased, so did the importance of demographic parameters in these patches. Patches with connectivity values greater than the critical value contributed largely via dispersal of larvae and thus the importance of local demographics decreased as local retention increased.     

Recruitment and attrition of associated plants under a shading crop canopy: Model selection and calibration

Associated plant and animal diversity provides ecosystem services within crop production systems. The importance of the maintenance or restoration of diversity is therefore increasingly acknowledged. Here we study the population dynamics of associated annual plants (‘weeds’) during the growth of a crop in a season and introduce a minimal model to characterize the recruitment and attrition of the associated plants under the influence of shading by the crop. A mechanistically based, logistic, light interception model was parameterized with light interception measurements in two single crops (barley and rye) and in mixtures of these cereals with peas. Population dynamics data were collected for the annuals Papaver rhoeas, Centaurea cyanus, Chrysanthemum segetum, and Misopates orontium. A minimal population dynamics model was identified for each annual plant species, using system identification techniques as model selection and calibration.     

波尔多液对土壤过氧化氢酶活性与构象的影响

为初步探讨波尔多液对土壤过氧化氢酶的作用机理及变化规律,采用人工模拟和荧光光谱法研究了波尔多液对土壤过氧化氢酶活性特征及构象的影响.结果表明:1)不同浓度波尔多液对土壤过氧化氢酶活性总体呈现低浓度激活、高浓度抑制作用.不同配制方式波尔多液对土壤过氧化氢酶活性抑制效应顺序为多倍量式>倍量式>半量式>等量式.浓度为200mg·kg-1左右的等量式波尔多液处理对土壤过氧化氢酶活性的影响最小.2)24h培养时间下,随波尔多液浓度的增加,酶促反应米氏常数Km和最大反应速率Vmax均呈先减小后增大趋势.统计分析表明,Km和Vmax均与波尔多液浓度呈显著正相关(p<0.01),土壤过氧化氢酶Km值可表征波尔多液对土壤过氧化氢酶活性的影响程度,其作用机理为反竞争性抑制类型.3)波尔多液对离体过氧化氢酶的内源荧光有较强的猝灭作用,Cu(Ⅱ)和离体过氧化氢酶的结合常数K及结合位点数n分别为69.1831mol·L-1和0.6878.     

Large eddy simulation of plume dispersion behind an aircraft in the take-off phase

The aim of this paper is to provide an investigation, using large eddy simulation, into plume dispersion behind an aircraft in co-flowing take-off conditions. Validation studies of the computational model were presented by Aloysius and Wrobel (Environ Model Softw 24:929–937, 2009) and a study of the flow and dispersion properties of a double-engine aircraft jet was presented by Aloysius et al. (EEC/SEE/2007/001, EUROCONTROL Experimental Centre, ), in which only the engine was modelled. In this paper, the complete geometry of a Boeing 737 is modelled and investigated. The current work represents a contribution towards a better understanding of the source dynamics behind an airplane jet engine during the take-off and landing phases. The information provided from these simulations will be useful for future improvements of existing dispersion models.     

An agent-based model for simulating trading of multi-species fisheries quota

Individual transferable quotas (ITQs) are increasingly seen as a way to make fisheries more profitable and halt over-capitalisation. ITQs allocate to users of a resource a share of a total allowable catch (TAC) which they are free to use, lease, or sell. We outline an approach to modelling the effect of an ITQ system in a multi-species, multi-sector fishery and apply it to the Coral Reef Fin Fish Fishery (CRFFF) in Queensland, Australia. An ITQ model, based on the assumption that operators seek to maximize profits, simulates the use of tradeable quota units by operators in the fishery, taking account of the initial quota allocation to operators, seasonal fish prices and individual operator variable costs, their fishing efficiency and experience, and constraints on vessel movements. Rationalization of the fishery is predicted to occur under an ITQ system for the CRFFF, which will lead to reductions in effort, increases in profits, and changes over time in quota prices. The ecological consequences of transferable quota in the multi-species fishery are seen in the catch and discard levels of the less profitable species, even though a TAC was set. This had flow-on effects on biomass. For example, simulations showed that the TAC for the primary target species, coral trout, was used more fully than that for a less valuable target species, red throat emperor, and that this was achieved through increased discarding of red throat emperor. Catches of both coral trout and red throat emperor that were derived from the model were higher than those recently observed in the fishery. The effort predicted by the model, however, closely approximated the actual effort observed in the fishery following implementation of ITQ management.     

Evaluation of discrete host–parasitoid models for diamondback moth and Diadegma semiclausum field time population density series

The performance of discrete mathematical models to describe the population dynamics of diamondback moth (DBM) (Plutella xylostella L.) and its parasitoid Diadegma semiclausum was investigated. The parameter values for several well-known models (Nicholson–Bailey, Hassell and Varley, Beddington, Free and Lawton, May, Holling type 2, 3 and Getz and Mills functional responses) were estimated. The models were tested on 20 consecutive sets of time series data collected at 14 days interval for pest and parasitoid populations obtained from a highland cabbage growing area in eastern Kenya. Model parameters were estimated from minimized squared difference between the numerical solution of the model equations and the empirical data using Powell's method. Maximum calculated DBM growth rates varied between 0.02 and 0.07. The carrying capacity determined at 16.5 DBM/plant by the Beddington et al. model was within the range of field data. However, all the estimated parameter values relating to the parasitoid, including the instantaneous searching rate (0.07–0.28), per capita searching efficiency (0.20–0.27), search time (5.20–5.33), handling time (0.77–0.90), and parasitism aggregation index (0.33), were well outside the range encountered empirically. All models evaluated for DBM under Durbin–Watson criteria, except the May model, were not autocorrelated with respect to residuals. In contrast, the criteria applied to the parasitoid residuals showed strong autocorrelations. Thus, these models failed to estimate parasitoid dynamics. We conclude that the interactions of the DBM with its parasitoid cannot be explained by any of the models tested. Two factors may be associated with this failure. First, the parasitoid in this integrated biological control system may not be playing a major role in regulating DBM population. Second, and perhaps more likely, poor correlations reflect gross inadequacies in the theoretical assumptions that underlie the existing models.