Theoretical Investigation of Geochemical Processes

近年来越来越明显的是， 了解有机/无机界面和 沉积物中细菌和粘土矿物的地球生物化学作用 盆地对于开发准确、全面的模型至关重要 成岩过程中的平衡和质量转移。 无数 可逆和不可逆的反应发生在这些过程中， 所有这些原则上都适合于热力学分析。 例如，热力学计算可以与 确定稳定和亚稳定平衡的成分数据 状态的成岩系统和评估动力学约束 反应进展。 这种计算可以通过 借助本实验室开发的状态方程， 在过去的几十年里。 这些方程使得 研究化学和热力学的后果， 各种各样的矿物、气体和水之间的反应 在高温和高压下的物种。 的目的 这项建议是要求长期支持， 本研究在成岩过程的背景下， 有机/无机反应和地球生物化学反应 兴趣 项目未来五年的目标 包括热力学性质的综合计算 有机液体、固体、气体和含水物质作为一种功能 温度和压力的影响， 介稳平衡在有机分子中占主导地位， 石油、油田卤水中的水相物种和自生的 油气藏和烃源岩中的矿物组合， 对细菌作用的热力学限制的量化 在高温高压下的成岩过程中， 以及有机/无机物质的传质计算 沉积盆地中的粘土矿物。

It has become increasingly apparent in recent years that understanding the organic/inorganic interface and the geobiochemical role of bacteria and clay minerals in sedimentary basins is crucial to development of accurate, comprehensive models of equilibrium and mass transfer in diagenetic processes. A myriad of reversible and irreversible reactions occur in these processes, all of which are in principle amenable to thermodynamic analysis. For example, thermodynamic calculations can be used together with compositional data to identify stable and metastable equilibrium states in diagenetic systems and assess kinetic constraints on reaction progress. Calculations of this kind can be carried out with the aid of equations of state developed in this laboratory over the past several decades. These equations make it possible to investigate the chemical and thermodynamic consequences of reactions among a wide variety of minerals, gases and aqueous species at elevated temperatures and pressures. The purpose of this proposal is to request long-range support for continuation of this research in the context of diagenetic processes with emphasis on organic/inorganic reactions and those of geobiochemical interest. The goals of the project over the next five years include comprehensive calculation of the thermodynamic properties of organic liquids, solids, gases and aqueous species as a function of temperature and pressure, investigation of the extent to which metastable equilibrium prevails among organic molecules in petroleum, aqueous species in oil field brines, and authigenic mineral assemblages in hydrocarbon reservoirs and source rocks, quantification of thermodynamic constraints on the role of bacteria in diagenetic processes at elevated temperatures and pressures, and calculation of mass transfer involving organic/inorganic reactions and clay minerals in sedimentary basins.