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Thesis Advisor许志宏
Degree Grantor中国科学院研究生院
Other AbstractThe purpose of present study is to construct a computer program system which can intelligently deal with the problems of chemical data estimation and evaluation. Such system will be of great importance in chemical research and practical applications. Some new methods, firstly, were developed, which include a new semiempirical SCF MO procedure at the CNDO level of approximation, ion-bounding model and other methods. The modified CNDO formalism takes an explicit account of the orthogonality of the basis set in the calculation of core-Hamiltonian elements and available for energy calculation. Probably the most satisfactory approach is the ion-bonding model in which the effect of interaction of ion (or atom) itself. The model has greatly succeeded in predictions of thermochemistry properties of solid inorganic compounds. An Inorganic Properties Estimation and Evaluation System (IPES) which incorporates a series of modified classical prediction methods and also quantum chemistry, molecular mechanics and research utility has then been developed on VAX 11/780. The system includes a large number of rules of inorganic properties and experiences of estimation and it is capable of intelligently applying these rules and experiences to predict or evaluate various inorganic properties. It at present covers the properties of elements chemical thermodynamics, solution and electrochemistry, chemical bond and some physical properties. The system and affords two execution modes for operator to select, "interactive mode" or "non-interactive mode". A link between ITDB (Inorganic Thermochemistry DataBase) and IPES has also been set up. The system has been applied to the evaluation of thermochemistry data, metallurgical process analysis, phase diagram calculation and so on. Another promising application of IPES is automatic correlation of structure/property. This may be helpful for the material design and molecular design.
Document Type学位论文
Recommended Citation
GB/T 7714
黄国生. 计算机物性估算与评价系统的建立及应用[D]. 中国科学院研究生院,1988.
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计算机物性估算与评价系统的建立及应用.p(5181KB) 限制开放CC BY-NC-SAApplication Full Text
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