CHEMICAL EQUILIBRIUM SOFTWARE DEVELOPMENT

化学平衡软件开发

• 批准号: 3509380
• 负责人: MYLES L LAMSON
• 金额: $ 28.47万
• 依托单位: MICROMATH, INC.
• 依托单位国家: 美国
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-04-05 至 1992-04-04
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/3509380
• 关键词: chemical models; chemistry; computer program /software; solutions

Individuals in many health related professions, e.g. medicine, pharmacy and biology, frequently have a need to prepare standard solutions of buffers, possibly in the presence of metal ions; or to calculate certain solution parameters from other known quantities. These calculations are often rough approximations, since a complete model of even simple aqueous buffer solutions may require the use of iterative numerical techniques in order to solve dissociation, complex formation and solid phase equilibria, concurrently with the determination of activity coefficients. For basic science applications, it may be necessary to fit parameters to equilibrium data, to link with a differential equation solver for kinetics simulations, or to calculate solubility isotherms and phase diagrams. This project will develop software tools for these sorts of problems, and enable health science researchers to formulate and evaluate complicated solution equilibrium models in a timely and precise manner. The software will allow users to specify solution properties such as pH, buffer capacity, etc; then equilibrium reactions will be automatically retrieved from an internal database, mass balance relationships will be transparently constructed with a built in "equilibrium compiler", and a variety of output may be calculated. This software will be designed using rigorous software design and project management techniques, and will utilize the experience of scientists who together have many years of experience in solving complex chemical equilibrium problems.

许多健康相关职业的个人，例如医学、药学和 生物学，经常需要制备缓冲液的标准溶液， 可能存在金属离子；或计算某些解决方案 来自其他已知量的参数。 这些计算往往是粗略的 近似值，因为即使是简单的水性缓冲液的完整模型 解决方案可能需要使用迭代数值技术，以便 解决解离、络合物形成和固相平衡， 同时测定活度系数。 对于基本的 科学应用中，可能需要将参数拟合到平衡状态 数据，与微分方程求解器链接进行动力学模拟， 或计算溶解度等温线和相图。 该项目将为此类问题开发软件工具，并且 使健康科学研究人员能够制定和评估复杂的 及时、准确地建立解决平衡模型。 软件 将允许用户指定溶液属性，例如 pH、缓冲液 容量等；然后平衡反应将自动检索 从内部数据库，质量平衡关系将是透明的 使用内置的“平衡编译器”构建，并提供多种输出 可以计算。 该软件将使用严格的软件设计 设计和项目管理技术，并将利用经验 由在解决复杂问题方面拥有多年经验的科学家组成 化学平衡问题。