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COMPUTER MODELING FOR ENVIRONMENTAL MANAGEMENT SERIES - PART

Cramer của dữ liệu (hình 43 và 44) trong bảng tài sản nhóm. Kết quả như vậy thu được từ các hồi quy rộng rãi trên các dữ liệu thử nghiệm từ cuốn sổ tay và đã được thử nghiệm và phân tích thống kê. Các dữ liệu được sử dụng để dự đoán tính chất vật lý cho các hợp chất khác so với những được sử dụng để lấy được dữ liệu. Trong tác phẩm này, các thủ tục tối ưu hóa kết hợp với dữ liệu Cramer (trong một bảng tính mở rộng), và được áp dụng. | Part IV. Computer Programs for the Best Raw Materials and Products of Clean Processes 4.1 Cramer s Data and the Birth of Synprops Cramer s data Figures 43 and 44 is in the table of group properties. Results so obtained were from extensive regressions on experimental data from handbooks and were tested and statistically analyzed. The data was used to predict physical properties for other compounds than those used to derive the data. In this work optimization procedures are combined with the Cramer data in an extended spreadsheet and applied for Pollution Prevention and Process Optimization. In addition Risk Based Concentration Tables from Smith etc. are included as constraints to ensure that the resulting composite structures are environmentally benign. During the course of many years scientists have recognized the relationship between chemical structure and activity. Pioneering work has been done by Hammett in the 1930s Taft in the 1950s and Hansch in the 1960s. Brown also recognized the relation between steric effects and both properties and reactions. QSAR methodologies were developed and used in the areas of drug pesticide and herbicide research. In the 1970s spurred by the increasing number of chemicals being released to the environment QSAR methods began to be applied to environmental technology. Meanwhile the hardware and software for personal computers have been developing very rapidly. Thus the treatment of many molecules through their composite groups and the connection with their properties becomes an exercise of obtaining good data to work with. A Compaq 486 Presario PC with a Quattro Pro version 5.0 program was available. In the Tools part of the program is an Optimizer program which was used in this work. The technology of the modern PC was matched with the power of mathematics to obtain the following results. The values of the parameters B C D E and F for thirty-six compounds are shown in Figure 41 and used to obtain physical properties and Risk Based