Semi-empirical Gibbs free energy formulations for minerals and fluids for use in thermodynamic databases of petrological interest

The P–T partition function in statistical thermodynamics can be used to derive semi-empirical formulations of the Gibbs free energy G for minerals and fluids. Parameterization of these equations includes simultaneous regression of experimental heat capacity and molar volume data, allowing fitting, appraisal and optimization of various data sources, as required in the construction of internally consistent petrological data bases. This approach can also be extended to minerals with -transitions and to fluids by considering the Gibbs free energy as a function of pressure P, temperature T and an ordering parameter X, so that accurate modelled representation and extrapolation of the thermodynamic properties of large numbers of petrologically significant minerals and coexisting fluids can be attained. The ordering parameter is chosen to denote the equilibrium mole fraction (thermodynamic probability) of ordered clusters (structural units) in a substance when G(T,P, X)=min. The procedure is tested on existing experimental data for the system MgO–SiO₂–H₂O. The proposed Gibbs free energy formulation permits thermodynamic properties of minerals, fluids and phase equilibria to be described and extrapolated over a wide range of pressure (0–800 kbar) and temperature (20–3000 K), thus allowing effective use in thermodynamic data bases of petrological interest.     

Interstellar chemistry recorded by nitrogen isotopes in Solar System organic matter

The relationship between the organic and D/H ratios in small Solar System bodies (meteorites, interplanetary dust and comets) suggests that isotopic exchange reactions taking place at various temperatures are at the origin of the observed variations. These relationships are used to determine the exothermicity (ΔE) of ion-molecule reactions that fractionated the nitrogen isotopic ratio in the presolar molecular cloud; that is ΔE=43±10 K. Comparison with current models of interstellar chemistry suggests that such a value could be achieved by condensation of ¹⁵N-rich gas-phase precursors onto grain surfaces and their further isolation from the gas by incorporation into large macromolecular structures.     

山地降水垂直分布模式讨论

本文通过两个实例,讨论傅抱璞山地降水公式的优化计算问题,并提出另一种可能的高斯曲线型分布模式。     

我国工业布局的变化趋势

解放以来,我国工业布局发生了重大的变化,积累了丰富的资料和经验。系统地分析、评价我国工业布局变化的规律和趋势是经济建设中的重大实践问题,也是经济地理学     

Transport and sediment–water partitioning of trace metals in acid mine drainage: an example from the abandoned Kwangyang Au–Ag mine area, South Korea

Transport and sediment–water partitioning of trace metals (Cr, Co, Fe, Pb, Cu, Ni, Zn, Cd) in acid mine drainage were studied in two creeks in the Kwangyang Au–Ag mine area, southern part of Korea. Chemical analysis of stream waters and the weak acid (0.1 N HCl) extraction, strong acid (HF–HNO₃–HClO₄) extraction, and sequential extraction of stream sediments were performed. Heavy metal pollution of sediments was higher in Chonam-ri creek than in Sagok-ri creek, because there is a larger source of base metal sulfides in the ores and waste dump upstream of Chonam-ri creek. The sediment–water distribution coefficients (K _d) for metals in both creeks were dependent on the water pH and decreased in the order Pb ≈ Al > Cu > Mn > Zn > Co > Ni ≈ Cd. K _d values for Al, Cu and Zn were very sensitive to changes in pH. The results of sequential extraction indicated that among non-residual fractions, Fe–Mn oxides are most important for retaining trace metals in the sediments. Therefore, the precipitation of Fe(–Mn) oxides due to pH increase in downstream sites plays an important role in regulating the concentrations of dissolved trace metals in both creeks. For Al, Co, Cu, Mn, Pb and Zn, the metal concentrations determined by 0.1 N HCl extraction (Korean Standard Method for Soil Pollution) were almost identical to the cumulative concentrations determined for the first three weakly-bound fractions (exchangeable + bound to carbonates + bound to Fe–Mn oxides) in the sequential extraction procedure. This suggests that 0.1 N HCl extraction can be effectively used to assess the environmentally available and/or bioavailable forms of trace metals in natural stream sediments.     

黄土地区地震滑坡的分布特征及其影响因素分析

黄土地区极易形成地震滑坡灾害。现场调查显示，受大地构造单元、基底岩层结构、地形地貌条件、地震烈度、断裂构造和马兰黄土临空厚度等因素影响，地震黄土滑坡的展布形态较为复杂，在空间上分布很不均匀，常表现为片状、带状和线状展布，并在不同区域有不同的发育特点。在地震黄土斜坡稳定性分析和灾害预测中，必须考虑多项影响因子。     

Heavy metal contamination and their distribution in different size fractions of the surficial sediment of Haihe River, China

Heavy metal contamination and their distribution in different size fractions of the surficial sediment in Haihe River, China have been investigated. These results reveal that the heavy metal contamination of Haihe River is closely related to the contaminating sources along the river and has the order: Cd > Cu > Pb > Cr. The contents of these heavy metals in the sediment of Haihe River are at least two times higher than their background values and the highest contaminating metal, Cd, is 15.5 times higher than its background value and determined in the urban area of Tianjin city. The surficial sediments of Haihe River, with 70% particles smaller than 20 μm, belong to sandy clay containing about 28% clay and 42% silt. Electron micrographs and x-ray analysis show that the concentrations of heavy metals depend on the particle size of sediments. The highest concentrations for most metals exist in fine-grained sediments, which are mainly composed of silicates, oxides, and hydroxides of Si, Fe, and Al. In contrast, lower levels of heavy metals are usually found in the coarse sandy sediments, which are composed of quartz, feldspar, and other rocky substances. Based on the results in the present study of the surficial sediments of Haihe River, the contents of Cr, Cu, Pd, and Cd in finer sediments are 2.4, 3.9, 2.8, and 3.6 times higher than those in coarse sandy sediments, respectively. Obviously, because of rapid industrial development in this area during the last few decades, the surficial sediments of Haihe River, especially those finer fractions, have been seriously contaminated by heavy metals.     

Equations of state of CaSiO3 Perovskite: a molecular dynamics study

The molar volumes and bulk moduli of CaSiO₃ perovskite are calculated in the temperature range from 300 to 2,800 K and the pressure range from 0 to 143 GPa using molecular dynamics simulations that employ the breathing shell model for oxygen and the quantum correction in addition to the conventional pairwise interatomic potential models. The performance of five equations of state, i.e., the Keane, the generalized-Rydberg, the Holzapfel, the Stacey–Rydberg, and the third-order Birch–Murnaghan equations of state are examined using these data. The third-order Birch–Murnaghan equation of state is found to have a clear tendency to overestimate the bulk modulus at very high pressures. The Stacey–Rydberg equation of state degrades slightly at very high pressures along the low-temperature isotherms. In comparison, the Keane and the Holzapfel equations of state remain accurate in the whole temperature and pressure range considered in the present study. K ₀′ derived from the Holzapfel equation of state also agrees best with that calculated independently from molecular dynamics simulations. The adiabatic bulk moduli of CaSiO₃ perovskite along lower mantle geotherms are further calculated using the Keane and the Mie-Grüneisen–Debye equations of state. They are found to be constantly higher than those of the PREM by ~5%, and also very similar to those of the MgSiO₃ perovskite. Our results support the view that CaSiO₃ perovskite remains invisible in the Earth’s lower mantle.     

苏北盆地油气富集与分布的主控因素

根据烃源岩及沉积体系的分布、断裂的发育与分布、盖层的发育状况、圈闭形成时期等因素与油气富集特征的分析,认为苏北盆地各凹陷的油气富集程度与其烃源岩的发育程度有关,油气藏的形成及分布与断层密切相关,断层是控制油气成藏与富集的主要因素之一;紧邻生烃中心的长期隆起区是油气运移的指向区,控制油气的聚集成藏;区域盖层阻止油气往上覆层运移,其下伏储集层段为油气富集层段,缺乏统一区域性盖层的层段,局部盖层发育与否直接影响油气富集程度;沉积体系的分布控制油气的分布和富集地区。     

Advances in elucidating biogeochemical processes in soils: It is about scale and interfaces

Contributions in biogeochemical research have immensely benefited humankind, including enhanced food production and the quality of our environment. This overview paper focuses on recent breakthroughs in elucidating biogeochemical processes in soils and other natural materials and delineates frontiers for the present decade and beyond. Frontiers will undoubtedly involve multiple spatial and temporal scale investigations, elucidation of reactions at biological, chemical, and physical interfaces, and the use of advanced in situ technologies in combination with interdisciplinary research.