Geoinformatics Facility: Integration of alphaMELTS petrologic software with flexible modeling environments

科学家们使用一系列工具来研究岩浆（熔融岩石）的生成和演化，例如基于实地的研究，高压和高温下的实验以及部分熔融岩石的物理和化学行为模型。建模部分是特别重要的情况下，现场工作是太危险或无法访问，它会采取太多的实验，以充分描述导致灾难性的火山爆发的过程。这项工作的重点是继续开发一个灵活，强大，易于使用的建模软件包，数百名地球科学家使用。alphaMELTS 2软件可以模拟压力、温度和化学成分变化的复杂场景，同时监测主要和微量元素以及气体物质的能量和质量。该项目将增加矿物系统alphaMELTS 2可以建模，支持用户，扩大软件在教学和培训中的应用，并促进外联讲习班，以培训新用户。这些讲习班将有几十名用户参加，其中大多数是早期职业科学家，并为他们提供现代岩石学研究的定量工具。这项工作将集中在几个特别的进展上，主要是与alphaMELTS 2和相关工具一起使用的新的热力学模型校准：地幔岩浆系统中CO2的建模;角闪石矿物组;黑云母矿物组;更灵活的微量元素处理;更好地与MATLAB、Python和其他开发环境集成;通过在线论坛和专门的培训研讨会进行用户交互和培训。扩展的校准策略，以利用新的实验类别，如两个液体平衡，将允许高压熔融的pMELTS代码来描述含碳系统，如俯冲碳酸盐岩或上涌碳酸化地幔岩。在当前几代MELTS中没有很好建模的最广泛和最重要的火成岩矿物是角闪石和黑云母;将实施一种新的策略，可以解决天然存在的角闪石的巨大复杂性，并进行准确而易于处理的校准。动态编译库允许将所有alphaMELTS 2功能无缝地合并到任何Fortran、C++、Matlab或Python代码中，这将使其能够与其他代码耦合并灵活地编写脚本。最后，相和微量元素的大规模扩展，可以用可变和模块化分配系数进行处理，这将允许用户定制他们的微量元素计算，以获得更高的准确性。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

Scientists investigate the generation and evolution of magma (molten rock) with a range of tools such as field-based studies, experiments at high pressures and temperatures, and models of the physical and chemical behavior of partially molten rocks. The modeling component is particularly important for situations where field work is too hazardous or inaccessible and where it would take too many experiments to fully describe the processes leading to a catastrophic volcanic eruption. This work focuses on continuing development of a flexible, powerful, and easy-to-use package of modeling software used by hundreds of Earth scientists. The alphaMELTS 2 software can model complex scenarios with changing pressure, temperature, and chemical composition while monitoring energy and mass of major and trace elements and gaseous species. This project will increase the mineral systems alphaMELTS 2 can model, support users, extend applications of the software in teaching and training, and facilitate outreach workshops to train new users. These workshops will reach several dozen users, mostly early-career scientists, and equip them with quantitative tools for modern petrology research.There are several particular advances on which this effort will focus, mostly new thermodynamic model calibrations for use with alphaMELTS 2 and related tools: modeling of CO2 in mantle magmatic systems; the amphibole mineral group; the biotite mineral group; more flexible treatment of trace elements; better integration with MATLAB, Python, and other development environments; and user interaction and training through the online forum and dedicated training workshops. Extension of the calibration strategy to exploit new categories of experiments such as two-liquid equilibria, will allow the pMELTS code for high-pressure melting to describe carbon-bearing systems such as subducted carbonate or upwelling carbonated mantle rocks. The most widespread and important igneous minerals that are not well-modeled in current generations of MELTS are amphibole and biotite; a new strategy will be implemented that can tackle the great complexity of naturally occurring amphiboles and make an accurate yet tractable calibration. Dynamically loadable libraries that allow for seamless incorporation of all alphaMELTS 2 functionality into any Fortran, C++, Matlab or Python code will enable coupling with other codes and flexible scripting. Finally, a large expansion of the phases and trace elements that can be treated with variable and modular partition coefficients will allow users to customize their trace element calculations for greater accuracy.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.