THERIA_G: a software program to numerically model prograde garnet growth

We present the software program THERIA_G, which allows for numerical simulation of garnet growth in a given volume of rock along any pressure–temperature–time (P–T–t) path. THERIA_G assumes thermodynamic equilibrium between the garnet rim and the rock matrix during growth and accounts for component fractionation associated with garnet formation as well as for intracrystalline diffusion within garnet. In addition, THERIA_G keeps track of changes in the equilibrium phase relations, which occur during garnet growth along the specified P–T–t trajectory. This is accomplished by the combination of two major modules: a Gibbs free energy minimization routine is used to calculate equilibrium phase relations including the volume and composition of successive garnet growth increments as P and T and the effective bulk rock composition change. With the second module intragranular multi-component diffusion is modelled for spherical garnet geometry. THERIA_G allows to simulate the formation of an entire garnet population, the nucleation and growth history of which is specified via the garnet crystal size frequency distribution. Garnet growth simulations with THERIA_G produce compositional profiles for the garnet porphyroblasts of each size class of a population and full information on equilibrium phase assemblages for any point along the specified P–T–t trajectory. The results of garnet growth simulation can be used to infer the P–T–t path of metamorphism from the chemical zoning of garnet porphyroblasts. With a hypothetical example of garnet growth in a pelitic rock we demonstrate that it is essential for the interpretation of the chemical zoning of garnet to account for the combined effects of the thermodynamic conditions of garnet growth, the nucleation history and intracrystalline diffusion. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.

全球海洋与大气界面的熵通量估算

给出并讨论了海洋系统中由于热量交换、物质交换以及外力做功引起的熵通量的表达式;同时,根据新近调整的全球海 气界面的气候平均资料,估计了全球海洋与大气界面气候年平均的熵通量(熵流),这一熵通量主要取决于海 气界面的热量和物质交换的空间不均匀性。计算结果显示,由热量交换分量引起的熵通量对海洋系统的总熵通量起到主要的贡献作用,其值约为-555.6mW·(m2·K)-1;由海表风应力做功引起的熵通量相对较小,约为-0.09mW·(m2·K)-1;由物质交换引起的熵通量最小,仅为-0.02mW·(m2·K)-1。总的来说,海洋系统从外界获得的总熵通量为-555.7mW·(m2·K)-1,这也就意味着在气候平均定态下,海洋系统内部的熵产生在量值上等于系统的熵交换,即为555.7mW·(m2·K)-1。海洋系统的负熵流与其内部的各种不可逆过程引起的熵产生取得平衡,确保了全球海洋系统处于非平衡热力学定态,并维持着海洋系统中各种尺度的时 空有序现象的消长过程。     

Application of Linear Thermodynamics to the Atmospheric System. Part Ⅰ: Linear Phenomenological Relations and Thermodynamic Property of the Atmospheric System

从一般的热力学原理或其它自然原理对唯象关系所强加的限制，能够演绎出大气系统的一系列热力学性质。利用非平衡态线性热力学导出了湍流K闭合理论中湍流交换系数同唯象系数的关系，从理论上证明大气系统热量湍流输送同水泡之间存在交叉耦合，还导出了湍流强度同速度和位温梯度的关系，从而证明速度和位温空间分布的非均匀性是湍流之源。并证明湍流强度定理，不可压缩气体和各向同性湍流大气中，湍流强度正比于速度与位温梯度的标积。进而证明大气涡旋定理，位温的切变将导致涡旋运动或各种环流运动，速度涡度等于速度同位温相对梯度的矢积。展现了线性热力学在大气系统的应用前景。     

高温高压下电解质溶液热力学性质的研究进展

高温高压下电解质溶液热力学性质的研究不仅对探讨地球内部流体的作用具有重要意义，而且在很多实际工业过程中也都有广泛应用。本综述了近10年来高温高压下电解质溶液热力学参数的实验测量和理论计算的进展，实验设备还有待进一步的改进和完善，以获得更高温度和压力下的数据，理论计算不仅有待于实验的发展，也与溶液的结构理论密切相关。     

An automated strategy for calculation of phase diagram sections and retrieval of rock properties as a function of physical conditions

We formulate an algorithm for the calculation of stable phase relations of a system with constrained bulk composition as a function of its environmental variables. The basis of this algorithm is the approximate representation of the free energy composition surfaces of solution phases by inscribed polyhedra. This representation leads to discretization of high variance phase fields into a continuous mesh of smaller polygonal fields within which the composition and physical properties of the phases are uniquely determined. The resulting phase diagram sections are useful for understanding the phase relations of complex metamorphic systems and for applications in which it is necessary to establish the variations in rock properties such as density, seismic velocities and volatile‐content through a metamorphic cycle. The algorithm has been implemented within a computer program that is general with respect to both the choice of variables and the number of components and phases possible in a system, and is independent of the structure of the equations of state used to describe the phases of the system.     

In situ methods for studying adsorbed phases at the solid/liquid interface: microcalorimetry and ellipsometryLes méthodes d'étude in situ des phases adsorbées : microcalorimétrie et ellipsométrie

The applications of calorimetric and ellipsometric methods to the understanding of adsorption phenomena occurring at the solid–liquid interface are presented with examples in the field of surfactant adsorption. The various experimental approaches are presented and compared, i.e., immersion calorimetry, titration calorimetry and liquid flow calorimetry. It is shown how they can be used to follow, in situ, the building steps of the surfactant adsorbed layer. On the other hand, ellipsometry allows the adsorption isotherm, the adsorption kinetics as well as the thickness of the adsorbed layer to be determined on well-defined flat surfaces. To cite this article: R. Denoyel, C. R. Geoscience 334 (2002) 689–702.     

河流调整中的熵、熵产生和能耗率的变化

河流是一个真正的开放系统,而不是孤立系统或封闭系统。运用经典热力学和非平衡态热力学基本原理,分析研究了河流调整中的熵、熵产生和能耗率的变化。指出:熵和熵产生是两个不同的概念;最小熵产生原理等价于最小能耗率原理;冲积河流在调整过程中遵循最小熵产生原理或最小能耗率原理,而不是最大熵原理。     

地洼盆地砂岩铜矿床成矿作用的化学动力学和热力学研究

对我国南方中新生代地洼盆地中的砂岩铜矿床进行了化学动力学与热力学的理论与实验研究。矿源岩中以辉铜矿和黄铜矿最有利于溶解和迁移，ＮａＣｌ对Ｃｕ的溶解和含矿流体的形成起了催化作用。溶液中Ｃｕ以络合物的形式迁移，其中以一价铜氯络合物为主；温度的降低和溶液中性化导致了络合物的失稳、分解和铜矿物的沉淀。铜矿物的化学动力学和热力学制约了砂岩铜矿中以辉铜矿为主及矿床分带的形成。     

热液中铅、锌、银共生分异的热力学探讨

通过元素基本性质的对比以及热力学计算分析，探讨了热液中银、铅、锌的共生分异机制。在酸性至近中性条件下，氯配合物是它们在热液中的存在形式，其中锌氯配合物最稳定；在近中性到碱性条件下，硫氢配合物占主导地位，此时，银硫氢配合物相对最稳定。温度下降、[Cr]降低、pH升高及f(O2)降低，引起银、铅、锌配合物溶解度减小，发生沉淀分离；对于硫氢配合物，其稳定性主要受pH及还原硫浓度的影响。因此，配合物的不同存在形式以及配合物稳定性之间的差异，使得它们对热液条件的改变做出不同的响应，从而导致了热液中银、铅、锌在成矿过程中的共生分异。     

钾长石分解反应热力学与过程评价

综述了添加各种助剂分解钾长石的研究进展。对不同体系中钾长石分解反应的G ibbs自由能和能耗计算,综合考虑一次性资源、能源消耗量和烧结过程的环境相容性、产品方案等因素,结果表明:只有以石灰石、碳酸钠为配料的工艺路线具有实际工业应用价值;而唯有以碳酸钠为配料时,钾长石原料烧结过程才具有一次性资源消耗量最少、能耗最低、温室气体CO2排放量最小、且可生产高附加值产品、实现完全清洁生产等优点。因此,选择以碳酸钠为配料分解钾长石的技术路线,具有良好的工业化应用前景。