Software Infrastructure for Construction of Internally Consistent Thermodynamic Databases

智力优势。这是一个建议，开发开源软件工具的创建和维护？内部一致的热力学数据/模型集合？(ICTD/MC）。ICTD/MCs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MELTS，THERMO-CALC和Perple_X。这些热化学建模软件包的持续改进主要取决于更新和扩展基本的信通技术促进发展/监测和控制模块的能力。目前，这一过程很耗时，需要计算机编程和数值方法方面的大量专门知识和技术能力。建议的目标是：（1）减少校准这些信通技术促进发展/监测和控制的过程的繁琐程度;（2）以更直观的方式纳入在将信通技术促进发展/监测和控制应用于真实的世界问题时产生的建模制约因素，并能够将这些制约因素作为校准的投入，（3）提供各种工具，激励更多的研究人员参与信通技术促进发展/监测和报告的编写工作，从而提高质量和适用性，提高地球化学家和岩石学家对相平衡模拟的认识水平。该提案的具体目标是产生开源、开放平台的软件工具，以（1）在伪截面和温度、压力和热力学状态函数组成图上计算和显示相平衡关系，受到各种约束（例如，绝热的、等容的、等焓的），（2）收集和维护校准数据，例如与实验相平衡反转括号有关的数据，关于热力学性质的量热数据（例如，热含量、动态热容、溶解热）和物理性质测量，其可应用于矿物中状态方程或阳离子有序能量学的校准，以及（3）利用与线性编程一致的数值/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，其允许在自适应环境中调整前向预测。一致的方式，从而在生成替代校准中起到强加约束的作用。更广泛的影响。地球化学和岩石学的大量研究和教学依赖于热力学建模应用程序，如地质测温，地质测压和相图/相平衡计算器。这些建模工具又基于内部一致的热力学数据/模型集合。然而，这些信通技术促进发展/监测中心的校准工作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进行，主要是因为参与校准活动的知识和技术惰性。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，大多数用户将这些工具视为神秘？黑盒子这里提出的研究旨在使ICTD/MC校准过程更容易获得和直观，从而使更广泛的用户群体能够改进基本的热力学框架。拟议的软件基础设施将促使用户注重数据来源的质量和预测结果的真实性，而不是注重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了解这些模型是如何生成的，如何改进它们，以及需要哪些数据或模型增强才能实现这种改进。

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.