Software Infrastructure for Construction of Internally Consistent Thermodynamic Databases

知识价值。这是一个开发开源软件工具的建议，用于创建和维护？内部一致的热力学数据/模型收集？(ICTD / MCs)。ICTD/ mc旨在支持地球化学和岩石学系统中相关系的评估，并构成几个广泛使用的热力学建模软件包的基础，包括melt， thermal - calc和Perple_X。这些热化学模拟包的持续改进主要取决于更新和扩展基础ICTD/ mc的能力。目前，这一过程非常耗时，需要相当多的计算机编程和数值方法方面的专业知识和技术能力。提案的目标是：(1)使校准这些ICTD/MCs的过程不那么麻烦，(2)以更直观的方式纳入在将ICTD/MCs应用于现实世界问题时出现的建模约束，并将这些约束作为校准的输入，以及(3)提供工具，以激励更大的研究人员社区参与生成ICTD/MCs的过程，从而提高质量和适用性。提高了地球化学家和岩石学家对相平衡模型的理解水平。该建议的具体目标是开发开源、开放平台的软件工具，以(1)在开放和封闭化学系统中计算和显示假截面以及温度、压力和热力学状态函数组成图上的相平衡关系，并受到各种约束（例如绝热、等时、等焓）；(2)组装和维护校准数据，例如与实验相平衡逆转支架相关的数据；热力学性质的量热数据（如热含量、动态热容量、溶液热）和物理性质测量，适用于校准矿物的状态方程或阳离子有序能量学，以及(3)利用与线性规划一致的数值/统计方法校准ICTD/ mc；回归或贝叶斯推理，并提供触觉用户反馈机制，允许以自一致的方式调整前向预测，从而在生成替代校准时起到强制约束的作用。更广泛的影响。地球化学和岩石学的大量研究和指导依赖于热力学建模应用，如地热测量、地球气压测量和相图/相平衡计算器。这些建模工具依次基于内部一致的热力学数据/模型集合。然而，这些ICTD/ mc的校准仍然是一项艰巨的工作，只有少数学术研究团体和营利性公司承担，主要是因为参与校准活动的智力和技术惰性。这种情况的结果是，热力学建模工具的用户与扩展和改进这些工具的努力脱节；不幸的是，大多数用户认为这些工具很神秘。黑盒。本文提出的研究旨在使ICTD/MC校准过程更易于访问和直观，从而使更广泛的用户社区能够改进底层热力学框架。拟议的软件基础设施将激励用户关注数据源的质量和预测结果的现实性，而不是关注数据簿记过程的机制、校准数字的实施和残差分析。拟议的研究将帮助热力学建模软件的用户更好地理解这些模型是如何产生的，如何改进它们，以及需要哪些数据或模型增强来实现这种改进。

Intellectual Merit. This is a proposal to develop open-source software tools for the creation and maintenance of ?internally consistent thermodynamic data/model collections? (ICTD/MCs). ICTD/MCs are intended to support assessment of phase relations in geochemical and petrologic systems and form the basis of several widely used thermodynamic modeling packages including MELTS, THERMO-CALC and Perple_X. The continued improvement of those thermochemical modeling packages depends principally on the ability to update and expand the underlying ICTD/MCs. Presently, that process is time-consuming and requires considerable expertise and technical ability in computer programming and numerical methods. The proposal objectives are (1) to make the process of calibrating these ICTD/MCs less cumbersome, (2) to incorporate, in a more intuitive way, modeling constraints that arise in application of ICTD/MCs to real world problems and to enable imposition of these constraints as inputs for calibration, and (3) to provide tools that will motivate a larger community of researchers to participate in the process of generating ICTD/MCs, thereby improving both quality and applicability, and raising the level of understanding of phase equilibrium modeling amongst geochemists and petrologists. The specific goals of this proposal are to produce open-source, open-platform software tools to (1) calculate and display phase equilibrium relations on pseudosections and on temperature-, pressure-, and thermodynamic state function-composition diagrams, subject to a variety of constraints (e.g., adiabatic, isochoric, isenthalpic) in both open and closed chemical systems, (2) assemble and maintain calibration data, such as that pertaining to experimental phase equilibrium reversal brackets, calorimetric data on thermodynamic properties (e.g., heat content, dynamic heat capacity, heat of solution) and physical property measurements that are applicable to calibration of equations of state or cation-ordering energetics in minerals, and (3) calibrate ICTD/MCs utilizing numerical/statistical methods consistent with linear programming, regression or Bayesian inference and provide tactile user feedback mechanisms that permit forward predictions to be adjusted in a self-consistent manner and thereby function as imposed constraints in the generation of alternate calibrations. Broader Impacts. A significant amount of research and instruction in geochemistry and petrology relies upon thermodynamic modeling applications like geothermometry, geobarometry and phase diagram/phase equilibria calculators. These modeling tools are in turn based upon internally consistent thermodynamic data/model collections. Yet, the calibration of these ICTD/MCs remains a daunting exercise undertaken by just a few academic research groups and for-profit corporations, largely because of the intellectual and technical inertia associated with participation in the calibration activity. The result of this situation is that users of thermodynamic modeling tools are disconnected from efforts to expand and improve these tools; most users unfortunately treat these tools as mysterious ?black boxes.? The research proposed here aims to make the process of ICTD/MC calibration more accessible and intuitive, thereby empowering a broader community of users to improve the underlying thermodynamic framework. The proposed software infrastructure will motivate users to focus on the quality of data sources and the realism of predicted results rather than on the mechanics of the process of data bookkeeping, the implementation of calibration numerics, and the analysis of residuals. The proposed research will help users of thermodynamic modeling software better understand how those models are generated, how they can be improved, and what data or model enhancements are required to bring about that improvement.