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

科学家们用一系列的工具来研究岩浆（熔融岩石）的产生和演化，比如实地研究、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。在野外工作太危险或难以进入的情况下，以及需要太多实验才能完全描述导致灾难性火山爆发的过程的情况下，建模组件尤其重要。这项工作的重点是继续开发一个灵活、强大和易于使用的建模软件包，供数百名地球科学家使用。alphamelt 2软件可以模拟压力、温度和化学成分变化的复杂场景，同时监测主要元素和微量元素以及气态物质的能量和质量。这个项目将增加alphaMELTS 2可以模拟的矿物系统，支持用户，扩大软件在教学和培训中的应用，并促进培训新用户的外联讲习班。这些讲习班将涉及几十个用户，其中大多数是职业生涯早期的科学家，并为他们提供现代岩石学研究的定量工具。这项工作将重点关注几个特别的进展，主要是使用alphamelt 2和相关工具的新的热力学模型校准：地幔岩浆系统中的二氧化碳建模；角闪孔矿物群；黑云母矿物群；更灵活地处理微量元素；与MATLAB、Python等开发环境更好的集成；并通过在线论坛和专门的培训研讨会进行用户互动和培训。扩展校准策略以开发新的实验类别，如双液平衡，将允许pmelt高压熔融代码描述含碳系统，如俯冲碳酸盐岩或上涌碳酸化地幔岩。在当代熔融体中没有很好建模的最广泛和最重要的火成岩矿物是角闪孔和黑云母；将实施一种新的策略，可以解决自然发生的角闪岩的巨大复杂性，并进行准确而易于处理的校准。动态加载库允许将所有alphamelts2功能无缝地整合到任何Fortran， c++， Matlab或Python代码中，从而实现与其他代码的耦合和灵活的脚本编写。最后，相位和痕量元素的大量扩展可以用可变和模块化划分系数处理，这将允许用户定制他们的痕量元素计算，以获得更高的精度。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识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.