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

科学家利用一系列工具研究岩浆（熔融岩石）的产生和演化，例如实地研究、高压和高温实验以及部分熔融岩石的物理和化学行为模型。对于现场工作过于危险或难以进入以及需要进行太多实验才能完全描述导致灾难性火山喷发的过程的情况，建模组件尤其重要。这项工作的重点是继续开发一个灵活、强大且易于使用的建模软件包，供数百名地球科学家使用。 alphaMELTS 2 软件可以对压力、温度和化学成分不断变化的复杂场景进行建模，同时监测主量元素、微量元素和气态物质的能量和质量。该项目将增加 alphaMELTS 2 可以建模的矿物系统、支持用户、扩展该软件在教学和培训中的应用，并促进外展研讨会以培训新用户。这些研讨会将吸引数十名用户，其中大部分是职业生涯早期的科学家，并为他们配备现代岩石学研究的定量工具。这项工作将重点关注几个具体进展，主要是与 alphaMELTS 2 和相关工具一起使用的新热力学模型校准：地幔岩浆系统中二氧化碳的建模；角闪石矿物组；黑云母矿物群；微量元素处理更加灵活；与 MATLAB、Python 和其他开发环境更好地集成；通过在线论坛和专门的培训研讨会进行用户互动和培训。扩展校准策略以利用新类别的实验（例如二液平衡），将使高压熔化的 pMELTS 代码能够描述含碳系统，例如俯冲碳酸盐或上涌的碳化地幔岩石。最广泛、最重要的火成矿物是角闪石和黑云母，但在当前几代熔体中没有得到很好的模拟。将实施一项新策略，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。动态可加载库允许将所有 alphaMELTS 2 功能无缝合并到任何 Fortran、C、Matlab 或 Python 代码中，从而实现与其他代码和灵活脚本的耦合。最后，可使用可变和模块化分配系数处理的相和痕量元素的大幅扩展将允许用户定制其痕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，被认为值得支持。

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.