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

科学家通过实地研究、高压和高温实验以及部分熔岩的物理和化学行为模型等一系列工具来研究岩浆(熔岩)的生成和演化。对于实地工作过于危险或无法进入的情况，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，建模部分尤其重要。这项工作的重点是继续开发一种灵活、强大和易于使用的建模软件包，供数百名地球科学家使用。AlphaMELTS 2软件可以模拟压力、温度和化学成分不断变化的复杂场景，同时监控主要和微量元素以及气体物种的能量和质量。该项目将增加矿物系统AlphaMELTS 2的模型，支持用户，扩大软件在教学和培训中的应用，并为培训新用户的外联讲习班提供便利。这些研讨会将接触到数十名用户，他们大多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。这项工作将重点放在几个特别的进展上，主要是用于alphaMELTS 2和相关工具的新热力学模型校准：地幔岩浆系统中的二氧化碳建模；角闪石矿物组；黑云母矿物组；更灵活地处理痕量元素；更好地与MATLAB、Python和其他开发环境集成；以及通过在线论坛和专门的培训研讨会进行用户交互和培训。将校准策略扩展到利用两液平衡等新的实验类别，将使高压熔融的pMELTS程序能够描述俯冲碳酸盐或上升的碳酸盐地幔岩石等含碳系统。在当前几代熔体中没有很好地模拟的最广泛和最重要的火成岩矿物是角闪石和黑云母；将实施一种新的战略，以解决自然形成的角闪石的巨大复杂性，并进行准确但容易处理的校准。动态可加载库允许将所有AlphaMELTS 2功能无缝地合并到任何Fortran、C++、MatLab或Python代码中，从而能够与其他代码耦合并灵活编写脚本。最后，可以用可变和模数分配系数处理的相和痕量元素的大规模扩展将允许用户定制他们的微量元素计算，以获得更高的精度。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势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.