Thermophysical properties of the α–β–γ polymorphs of Mg<Subscript>2</Subscript>SiO<Subscript>4</Subscript>: a computational study     

G. Ottonello  B. Civalleri  J. Ganguly  M. Vetuschi Zuccolini  Y. Noel 《Physics and Chemistry of Minerals》2009,36(2):87-106

Thermophysical properties of the various polymorphs (i.e. α-, β- and γ) of Mg₂SiO₄ were computed with the CRYSTAL06 code within the framework of CO-LCAO-GTF approach by using the hybrid B3LYP density functional method. Potential wells were calculated through a symmetry preserving, variable cell-shape structure relaxation procedure. Vibrational frequencies were computed at the long-wavelength limit corresponding to the center of the Brillouin zone (k → 0). Thermodynamic properties were estimated through a semiclassical approach that combines B3LYP vibrational frequencies for optic modes and the Kieffer’s model for the dispersion relation of acoustic modes. All computed values except volume (i.e. electronic energy, zero point energy, optical vibrational modes, thermal corrections to internal energy, standard state enthalpy and Gibbs free energy of reaction, bulk modulus and its P and T derivatives, entropy, C _V, C _P) are consistent with available experimental data and/or reasonable estimates. Volumes are slightly overestimated relative to those determined directly by X-ray diffraction. A set of optimized volumetric properties that are consistent with the other semiclassical properties of the phases α, β and γ have been derived by optimization procedure such that the calculated boundaries for the α/β and β/γ equilibria have the best overall agreement with the experimental data for these transitions. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.

G. OttonelloEmail:

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Visco-Plastic Behaviour around Advancing Tunnels in Squeezing Rock   总被引：3，自引：1，他引：2  

D. Sterpi  G. Gioda 《Rock Mechanics and Rock Engineering》2009,42(2):319-339

Summary  The visco-plastic behaviour of rocks plays a relevant role in the tunnelling works, especially for deep tunnels subjected to large initial stresses for which squeezing conditions may develop. A rheological model is discussed that accounts for visco-elastic (primary) and visco-plastic (secondary) contributions to rock creep. The effects of tertiary creep are included in the model by way of a gradual mechanical damage governed by the cumulated visco-plastic strains. The parameters of the intact rock are first identified based on laboratory test results presented in the literature. Then, after scaling them to those of the rock mass, the potential applicability of the model is tested through axisymmetric and plane strain finite element analyses of the full face excavation of a deep circular tunnel. The results are discussed with particular reference to the short term redistribution of stresses around the opening and to its convergence. The analyses show the relevant influence of tertiary creep on the tunnel closure. In addition, those based on an axisymmetric scheme turn out to be crucial for the correct long term prediction of the interaction between the rock mass and the supporting structure of the opening.  相似文献   

Effects of a candidate antifouling compound (medetomidine) on pheromone induced mate search in the amphipod Corophium volutator     

Krång AS  Dahlström M 《Marine pollution bulletin》2006,52(12):1776-1783

Environmental hazards associated with traditional, toxic antifouling coatings based on heavy metals calls for the development of alternative, environmentally acceptable antifouling compounds. Medetomidine ((±)-4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole) is a candidate antifouling biocide which impedes settlement of barnacles in the nanomolar range. Prior to introducing novel biocides it is of great importance to consider potential effects on non-target organisms. This study is the first to investigate the effects of medetomidine on the amphipod Corophium volutator, specifically effects on male mate search behaviour. In a laboratory, Y-maze bioassay, C. volutator males were allowed to follow female pheromones after 24 h exposure to 0 (control), 0.01 and 0.1 μg mL⁻¹ medetomidine. We found that exposure to medetomidine at both concentrations significantly reduced pheromone induced mate search (by 42–71%), with fewer males crawling towards female odour. The results obtained indicate that medetomidine may impair the reproductive fitness of non-target crustaceans, an aspect that needs to be considered before further commercialisation.  相似文献   

An evolutionary approach to modelling the thermomechanical behaviour of unsaturated soils          下载免费PDF全文

Alireza Ahangar‐Asr  Akbar A. Javadi  Nasser Khalili 《国际地质力学数值与分析法杂志》2015,39(5):539-557

A new data‐mining approach is presented for modelling of the stress–strain and volume change behaviour of unsaturated soils considering temperature effects. The proposed approach is based on the evolutionary polynomial regression (EPR), which unlike some other data‐mining techniques, generates a transparent and structured representation of the behaviour of systems directly from raw experimental (or field) data. The proposed methodology can operate on large quantities of data in order to capture nonlinear and complex relationships between contributing variables. The developed models allow the user to gain a clear insight into the behaviour of the system. Unsaturated triaxial test data from the literature were used for development and verification of EPR models. The developed models were also used (in a coupled manner) to produce the entire stress path of triaxial tests. Comparison of the EPR model predictions with the experimental data revealed the robustness and capability of the proposed methodology in capturing and reproducing the constitutive thermomechanical behaviour of unsaturated soils. More importantly, the capability of the developed models in accurately generalizing the predictions to unseen data cases was illustrated. The results of a sensitivity analysis showed that the models developed from data are able to capture and represent the physical aspects of the unsaturated soil behaviour accurately. The merits and advantages of the proposed methodology are also discussed. Copyright © 2014 John Wiley & Sons, Ltd.  相似文献   

Uncoupled U/Pb and REE response in zircon during the transformation of eclogite to mafic and intermediate granulite (Blanský les,Bohemian Massif)          下载免费PDF全文

P. Štípská  R. Powell  B. R. Hacker  R. Holder  A. R. C. Kylander‐Clark 《Journal of Metamorphic Geology》2016,34(6):551-572

An eclogite–mafic granulite occurs as a rare boudin within a felsic kyanite–K‐feldspar granulite in a low‐strain zone. Its boundary is marked by significant metasomatism–diffusional gain of potassium at the centimetre‐scale, and probable infiltration of felsic melt on a larger scale. This converted the eclogite–mafic granulite into an intermediate‐composition, ternary‐feldspar‐bearing granulite. Based on inclusions in garnet, the peak P–T conditions of the original eclogite are 18 kbar at 850–950 °C, with later matrix re‐equilibration at 12 kbar and 950 °C. Four samples from the transition of the eclogite–mafic granulite through to the intermediate granulite were studied. In the eclogite, REE patterns in the garnet core show no Eu anomaly, compatible with crystallization in the absence of plagioclase and consistent with eclogite facies conditions. Towards the rim of garnet, LREE decrease, and a weak negative Eu anomaly appears, reflecting passage into HP granulite facies conditions with plagioclase present. The rims of garnet next to ternary feldspar in the intermediate granulite show the lowest LREE and deepest Eu anomalies. Zircon from the four samples was analysed by LASS (laser ablation–split‐stream inductively coupled plasma–mass spectrometry). It shows U–Pb ages from 404 ± 4.0 to 331 ± 3.3 Ma, with a peak at 340 ± 4.0 Ma corresponding to the likely exhumation of the rocks to 12 kbar. Older ages from zircon with steep HREE patterns indicate the minimum age of the protolith, and ages <360 ± 4.0 Ma are interpreted to correspond to the eclogite facies metamorphism. Only some zircon grains ≤350 ± 4.0 Ma have flat HREE patterns, suggesting that these are primarily modified protolith grains, rather than new zircon crystallized in the eclogite‐ or granulite facies. The metasomatic processes that converted the eclogite–mafic granulite to an intermediate granulite may have facilitated zircon modification as zircon in the intermediate granulite has flat HREE and ages of 340 ± 4.0 Ma. The difference between the oldest and youngest ages with flat REE patterns indicates a 16 ± 5.6 Ma period of zircon modification in the presence of garnet.  相似文献   

Times for (Un)sustainability? Challenges and opportunities for developing behaviour change policy. A case-study of consumers at home and away     

Stewart Barr  Gareth Shaw  Tim Coles 《Global Environmental Change》2011,21(4):1234-1244

This paper examines the assertion that individuals with seemingly high levels of commitment to the environment at home may also be those engaged in less sustainable leisure and tourism behaviours, including a high dependency on air travel. This potential difference in environmental commitments between different consumption settings is placed within the context of recent policy developments that have seen the rise of segmentation as a commonly applied technique used to understand and encourage pro-environmental behaviours through the notion of ‘sustainable lifestyles’ and social marketing campaigns. Using data derived from a questionnaire of consumers in the UK, three distinctive, empirically-defined ‘lifestyle’ groups are identified, based on the respondents’ environmental behaviours. Significant differences emerged in reported environmental commitments according to their consumption setting. Those with higher levels of commitment in and around the home also tended to be those who flew furthest and most frequently, whilst those with moderate-to-high commitments ‘at home’ often failed to transfer these activities to their holiday environments. The paper concludes by arguing that both academics and policy-makers need to address the role of different consumption settings in which behaviours are undertaken and the ways in which these relate to underlying social practices within these settings.  相似文献   

简单体系水溶液包裹体pH和Eh的计算   总被引：2，自引：0，他引：2  

刘斌 《岩石学报》2011,27(5):1533-1542

流体包裹体pH和Eh参数的计算一直处于探索阶段。已经发表的计算公式,由于缺少高压(＞1bar)环境下化学组分反应平衡常数,常常利用常压(1大气压)下化学组分反应平衡常数代替而推导出的,对于大多数自然界捕获的包裹体,不可避免地产生较大计算误差。根据水溶液包裹体中离子反应热力学特征,结合前人推导的计算公式,我们分别建立简单体系水溶液包裹体pH和Eh计算公式。由于利用较高压(＞1bar)化学反应平衡常数,基本上解决不同条件下、特别在较高温度、压力下捕获的水溶液包裹体pH和Eh的计算难题。4种简单体系水溶液包裹体pH计算公式:① H₂O包裹体:pH=pK_w② CO₂-H₂O包裹体: ³－(m_CO2K_a,1+K_W)· －2mCO₂K_a,1K_a,2=0③ NaCl-H₂O包裹体: ²= ④ CO₂-H₂O-NaCl包裹体: ³+ ²－(m_CO2·K_a,1+K_w)· －2mCO₂·K_a,1·K_a,2－ =0计算数值精度分析表明:CO₂-H₂O和NaCl-H₂O包裹体的pH值按照公式计算,相同或接近于实际测定的天然酸雨、海水pH数值范围。CO₂-H₂O-NaCl包裹体与Crerar(1978)公式计算误差不超过10%。4种简单体系水溶液包裹体Eh的计算,引用Ryzhenko and Bryzgalin (1984)年推导的Eh公式。文中列举了3个实例,详细叙述不同类型包裹体捕获温度、压力下pH和Eh计算过程。自然界中水溶液包裹体成分十分复杂,本文涉及的只是自然界几种简单体系水溶液包裹体,给出的pH和Eh公式只对特定组分组合反应平衡条件有效,它不适合另外一种组分组合平衡条件下的关系,因此使用时务必注意平衡的组分组合条件。  相似文献