Collaborative Research: Continued Support for Development of a Distributed Computing Infrastructure for Computational Thermodynamics in Petrology

该提案寻求资金用于软件开发和分布式计算基础设施的扩展功能，以支持岩石学界的计算热力学（CT）需求。这项工作的目的是创建一个在集中式计算集群（服务器）上执行的 CT 函数和方法库。该服务器资源又可以通过独立于语言的低带宽互联网通信协议提供给联网的远程客户端。服务器功能包括检索化学计量相、矿物固溶体、混合挥发性相和多组分硅酸盐液体的热力学性质的方法，以及使用内部一致的热力学数据库执行均相和非均相平衡计算的能力。远程客户端（可以是用户编写的）可以调用服务器计算资源，就像引用本地软件库一样。提供 Java 小程序供下载，用于解决特定应用（例如，矿物相的热力学性质、固液平衡计算、熔体包裹体中的后捕获结晶）。还建议将熔融硅酸盐液体中硫和混合挥发物的溶解度模型纳入服务器功能，以及熔融硫化物液体的热力学性质模型。此外，服务器代码将被重组，以便在多处理器环境中高效运行。在客户端，目标是改进 MELTS 小程序，并提供许多其他专用工具，包括通用地温计小程序，该小程序将允许用户操作内部一致的矿物固溶体属性热力学数据库，以便配置和使用针对特定共生体定制的矿物地温计。该提案的一个重要目标是构建一个原型应用程序，展示 CT 分布式计算环境在计算流体动力学 (CFD) 代码的开发和执行中的实用性。将构建一个原型 CFD 客户端来解决火山管道对流过程。该客户端将依赖于 CT 服务器基础设施提供的对相平衡、焓、密度和物理性质的准确计算。该提案的智力价值在于，它将为全球研究人员和学生社区提供在计算热力学中执行复杂计算的能力，并直接在他们自己的工作中或间接地从他们在远程计算机系统上开发的应用程序中利用这些结果。 CT 计算通常难以编码且测试耗时；可靠的结果通常需要优化的硬件。 CT 服务器项目为岩石学界提供了最先进的工具，并为其执行提供了可靠的平台。该提案的更广泛影响是，它将资助可能对全球科学界产生重大影响的互联网资源。目前每天有超过 1,000 名 MELTS 和相关 CT 客户端用户从我们的服务器登录，其中很大一部分用户来自美国以外的地区，其中一半以上的使用来自课堂活动。如果该提案得到资助，CT 服务器将继续运行，并且资助带来的资源增强可能会显着增加使用量。此外，研究生和本科生培训是实现本提案研究目标的一个组成部分。

This proposal seeks funding for software development and expanded capabilities of a distributed computing infrastructure to support computational thermodynamics (CT) needs of the petrological community. The effort is aimed at creation of a library of CT functions and methods that execute on a centralized computing cluster (server). This server resource is in turn made available to networked remote clients via a languageindependent, low-bandwidth Internet communication protocol. Server capabilities include methods to retrieve thermodynamic properties of stoichiometric phases, mineral solid solutions, mixed volatile phases, and multicomponent silicate liquids as well as the ability to perform both homogeneous and heterogeneous equilibrium calculations using an internally consistent thermodynamic database. Remote clients, which may be user written, can call upon server compute resources as if referencing local software libraries. Java applets are provided for download that address specific applications (e.g., thermodynamic properties of mineral phases, calculations of solid-liquid equilibria, postentrapment crystallization in melt inclusions). It is also proposed to incorporate solubility models for sulfur and mixed volatiles in molten silicate liquids as server capabilities as well as models for the thermodynamic properties of molten sulfide liquids. In addition, the server-code will be restructured to run efficiently in a multi-processor environment. On the client-side, the objective is to make improvements in the MELTS applet, and to provide a number of other specialized tools including a generic geothermometer applet that will allow the user to manipulate an internally consistent thermodynamic database of mineral solid solution properties in order to configure and utilize mineral geothermometers tailored to specific parageneses. A significant objective of this proposal is to construct a prototype application that demonstrates the utility of a CT distributed computing environment to the development and execution of computational fluid dynamics (CFD) code. A prototype CFD client will be built that addresses the process of volcanic conduit convection. This client will rely on accurate accounting of phase equilibria, enthalpy, density and physical properties all provided by the CT server infrastructure.Intellectual merit of this proposal is that it will provide a global community of researchers and students with the ability to perform sophisticated calculations in computational thermodynamics and to utilize these results directly in their own work or indirectly from within applications that they develop on remote computer systems. CT calculations are often difficult to code and time-consuming to test; reliable results often require optimized hardware. The CT server project empowers the petrologic community with stateof-the-art tools and offers a reliable platform for their execution.Broader impact of this proposal is that it will fund an Internet resource that could have a significant impact on the global scientific community. There are currently in excess of 1,000 users of MELTS and related CT clients per day logged from our server, with a large percentage of users from outside the US and with over half the usage originating from classroom activity. If this proposal is funded the CT server will remain operational and resource enhancements resulting from funding will likely increase usage significantly. Additionally, both graduate and undergraduate student training is an integral aspect of achieving the research objectives of this proposal.