| 题名 | 化学数据库及复杂体系平衡计算网络化初探 |
| 作者 | 方学良 |
| 学位类别 | 博士 |
| 答辩日期 | 2000-08 |
| 授予单位 | 中国科学院研究生院 |
| 导师 | 许志宏 |
| 关键词 | 平衡计算 化学数据库 算法 模型 |
| 其他题名 | Study on Chemical Databases and Equilibrium Calculation for Complex System via Internet |
| 学位专业 | 计算机化学与化工 |
| 中文摘要 | 无机热化学数据库（ITDB）是多元多相复杂体系平衡计算程序包（PPEC）的基础之一。本文针对PPEC的特殊要求，拓展了ITDB的逻辑结构，增加了相关的数据量，使得更新后的ITDB更加适应平衡计算甚至其它热力学、热化学定量计算的需要。它不再是仅仅具备简单的数据查询功能，而是能够为过程模拟和工艺优化提供更为强大的计算服务。PPEC所集成的四个算法，是80年代用早期的FORTRAN语言开发的，它具有模块结构化好、收敛快、稳定健壮等特点。但是由于开发平台的限制，它们只能够分别作为一个个相对独立的小程序包在DOS系统下运行，用户还得根据一定的约定格式编写主程序和数据文件，结果也是以文本方式输出。它不适应当代远程网络计算等功能的需要。本文工作是在WWW（World Wide Web)系统结构基础上，以 "Gibbs自由能最小原理”为出发点，依托无机热化学数据库，集成了RVCS、SVMP、MSVMP、GCG四个通用、可靠、高效率的平衡算法和一系列成熟的状态方程及热力学模型，在客户端浏览器环境下，对求取等温、等压封闭体系的化学平衡和相平衡问题进行了研究和发展。本文采用动态连接库技术，在继承原有算法的优点前提下，对其实现了可视化封装，在Window NT操作系统平台上，利用SQL Server管理数据库，结合Internet应用程序接口（ISAPI）等技术，实现了基于WEB方式的多元多相体系的平衡计算。本文提出并实现了解决不同时期和不同开发者研究成果集成的通用简捷模式。本文利用矩阵运算的特殊性，改进了部分原有的算法，一定程度减少了过程运算量，使得算法得到进一步优化。在不知道体系究竟发生多少化学反应的前提下，利用经典化学热力学提供的相平衡、化学平衡准则，结合现代计算机技术提供的数值计算方法，本文提出一种新的方法，它既可以由用户根据专业经验主动选择“基组分”，也可以由系统根据一定的判据自动选择合理的“基组分”，从而方便快速求取用户想得到的一组独立的最可能发生的化学反应方程式以及各自的反应进度。本文在客户端浏览器环境下实现了化学热力学远程模拟计算，以冶金工程常见的最高温度控制问题为例，在无机热化学数据库的支撑下，计算了冷却剂的加入量与理论燃烧高温度的关系，并在客户端给出相关图形。本文以水煤气反应为例，在客户端浏览器下，模拟化工过程的控制，计算过热水蒸气的加入量与产物温度之间的关系，并绘制图形。 |
| 英文摘要 | As the basis for Programming Package of Equilibrium Calculation for Multicomponent and Multiphase System (PPEC), Inorganic Thermochemistry Database (ITDB) has been widened in logic structure for the special requirements. The relevant data capacity has been expanded which makes ITDB more adaptable for equilibrium calculation and even other thermodynamic and thermochemical quantitative calculations. The four algorithms integrated in PPEC had been developed in FORTRAN language at the early of 1980s, with all the characteristics of good modular structure, straightforward convergence and sound robustness. However, as the restriction of development platform, they can be run only on DOS operation system as a series of relative independent small programming packages. Meanwhile, the main routine and source data have to be programmed by user. In addition, the calculated results are always shown as text format. It is far from adaptable to the requirement of modern long-distance calculation via Internet. On the basis of the system architecture of WWW (World Wide Web), and supported by ITDB, four generalized credible and high performance algorithms (RVCS, SVMP, M_SVMP and GCG) have been integrated based upon the criteria of minimizing the Gibbs free energy of the whole system in present project, as well as a series of mature equation of states and thermodynamic models. The problem about chemical equilibrium and phase equilibrium of a closed system at constant temperature and pressure can be handled by the Internet user on client browser. To inherit the intrinsic advantages of the former algorithms, the technology of Dynamic Link Library (DLL) has been employed in present research, which can realize the visual encapsulation of the algorithms. On the platform of Window NT operation system, SQL server has been utilized to manage database. Combining with the technique of Internet Service application Program Interface (ISAPI), the equilibrium calculation for complex system based on web browser has been implemented. A generalized smart schema is provided to integrate the achievements of different areas and different workers. Some algorithms have been improved using the particularity of matrix operation to decrease the processing operation measure for some degree, and the algorithms have been further optimized. As the chemical reactions occurred in a target system are not known, a novel method has been proposed in this dissertation, taking advantage of the phase equilibrium and chemical equilibrium criteria derived from classical chemical thermodynamics and the numerical calculation methods provided by modern computational techniquesl. The "basic components" can be selected by the user with his/her professional background. On the other hand, a group of reasonable "basic components" can be automatically selected by the program following a certain criterion. hence, a series of user conceivable independent maximal possible chemical reaction equations and reaction extend can be acquired in a convenient and rapid way respectively. The simulation and calculation of chemical thermodynamics have been realized on the client browser. As an example, the highest temperature control in metallurgical engineering has been illustrated. Under the support of ITDB, the relationship between the mass of refrigerant and the theoretical highest combustion temperature can be computed on the client side, as well as relevant figure. In addition, the water gas reaction has been illustrated as another example. The relationship between the mass of superheated steam and the temperatures of products can be cast. |
| 语种 | 中文 |
| 公开日期 | 2013-09-26 |
| 页码 | 149 |
| 内容类型 | 学位论文 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/1931]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 推荐引用方式 GB/T 7714 | 方学良. 化学数据库及复杂体系平衡计算网络化初探[D]. 中国科学院研究生院. 2000. |
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