基于元素和化学键的化工物性估算系统开发

发布时间：2018-04-03 11:23

本文选题：物性数据　切入点：物性数据库　出处：《青岛科技大学》2015年硕士论文

【摘要】：化合物的物性数据是化工模拟计算中最重要的基础数据,无论是科学研究、化工设计、化工流程模拟或者实际化工生产,都需要知晓所有相关物质的物理化学性质。随着实验条件的发展,人们已得到大量的实验数据,但是由于工业发展的迅速、实验条件及物质本身的限制,仍有很多物质很难通过实验测定。因此,物性估算成为获得物性数据的一个主要的方法。随着现代化工技术的快速发展及化工模拟软件的广泛应用,开发既实用又方便准确的物性估算软件越发显得尤其必要。物性估算系统需要基础物性数据的支持,因此需要建立物性数据库。数据库包含数据库管理系统和用户界面,首先在Microsoft SQL Server(数据库管理系统)中建立包含7000多种物质(主要是有机物)的50多项物性的数据库；其次利用Visual C++开发数据库用户界面；最后采用代码使C++连接Microsoft SQLSERVER,读取Microsoft SQL Server中的数据文件。在物性数据库中人们可以选择不同的查找方式查找不同的物质物性,也可以对物质的物性数据进行修改、添加、删除。论文介绍了原有的估算临界温度、临界压力、临界体积和正常沸点的元素和化学键估算模型,并在原有元素和化学键贡献基团上增加了Si元素和与其相连的化学键提出了新的元素和化学键的估算模型,新估算模型与Joback法、Joback修正法及原有的元素和化学键模型相比,使其计算更加简便、精度更好、适用范围更加广泛。论文以元素和化学键的估算模型为基础建立了一个基于元素和化学键的化工物性估算系统,该系统是在Windows操作系统下,以Visual Studio2010作为开发平台而开发完成的。在物性估算中选择所要估算物质的基础参数,选择估算的性质和相应的估算关联式,并设置基团个数,进行估算获得物性的估算值。该估算系统不仅直接调用物性数据库中已有的物质的物性数据,而且可以采用不同的估算关联式估算出不同条件下的物性数据。基于元素和化学键物性系统的开发应用为人们提供了一个简单、便捷、可行的查询方式,提高了科研人员的工作效率,使化工生产和科研更高效、更科学,因此该系统的开发和理论研究具有较大的使用价值。
[Abstract]:The physical properties of chemical compounds are the most important basic data in chemical simulation. Whether it is scientific research, chemical design, chemical process simulation or actual chemical production, it is necessary to know the physical and chemical properties of all related substances.With the development of experimental conditions, a large number of experimental data have been obtained. However, due to the rapid development of industry, the limitations of experimental conditions and substances themselves, there are still many substances that are difficult to be determined through experiments.Therefore, the estimation of physical properties has become a major method of obtaining physical data.With the rapid development of modern chemical technology and the wide application of chemical simulation software, it is more and more necessary to develop a practical and convenient and accurate physical property estimation software.Physical property estimation system needs the support of basic physical data, so it is necessary to establish physical database.Database includes database management system and user interface. Firstly, a database containing more than 50 physical properties of more than 7000 substances (mainly organic matter) is established in Microsoft SQL Server.Secondly, using Visual C to develop the database user interface, finally using code to make C connect with Microsoft SQL server and read the data file in Microsoft SQL Server.In the physical database, people can choose different ways to find different physical properties, or modify, add and delete the physical property data.In this paper, the original models of estimating critical temperature, critical pressure, critical volume and normal boiling point of elements and chemical bond are introduced.A new estimation model of element and chemical bond is proposed by adding Si element to the original element and chemical bond contribution group. The new estimation model is compared with the Joback method and the original element and chemical bond model.It makes the calculation more simple, the accuracy is better, and the scope of application is wider.Based on the estimation model of element and chemical bond, a chemical property estimation system based on element and chemical bond is established in this paper. The system is developed under Windows operating system and using Visual Studio2010 as the development platform.In the physical property estimation, we select the basic parameters of the material to be estimated, select the properties of the estimation and the corresponding estimation correlation, and set the number of groups to estimate the physical properties to obtain the estimated value.This estimation system not only directly transfers the physical property data of the existing material in the physical property database, but also can estimate the physical property data under different conditions by using different estimation correlation formulas.The development and application of physical property system based on element and chemical bond provide people with a simple, convenient and feasible way to inquire, improve the work efficiency of researchers, and make chemical production and scientific research more efficient and scientific.Therefore, the development of the system and theoretical research has a great value in use.
【学位授予单位】：青岛科技大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TQ015

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