CHEMICAL EQUILIBRIUM SOFTWARE DEVELOPMENT

许多与健康相关的专业人员，如医学、药学和 生物学，经常需要制备缓冲液的标准溶液， 可能在金属离子的存在下;或者计算某些溶液 其他已知参数。 这些计算往往是粗略的 近似，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， 解决解离、络合物形成和固相平衡， 同时测定活度系数。 基本 科学应用中，可能需要将参数拟合到平衡 数据，与动力学模拟的微分方程求解器连接， 或计算溶解度等温线和相图。 这个项目将为这类问题开发软件工具， 使健康科学研究人员能够制定和评估复杂的 以及时和精确的方式建立解决方案平衡模型。 软件 将允许用户指定溶液属性，如pH值，缓冲液 容量等;然后将自动恢复平衡反应 从内部数据库，质量平衡关系将是透明的 构建了一个内置的“均衡编译器”，和各种输出 可以计算。 这个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 科学家们在解决复杂的 化学平衡问题

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.