Computer-aided synthesis

Mavrovouniotis, M. L., and Stephanopoulos, G. (1990). Computer-aided synthesis of biochemical pathways. Biotechnology and Bioengineering, 36, 1119-1132. 

Vaidyanathan, R., and El-Halwagi, M. M. (1996). Computer-Aided synthesis of polymers and blends with target properties. Ind. Eng. Chem. Res., 35,627-634. 

Foulkes, N. R., Walton, M. J., Andow, P. K., and Galluzzo, M., Computer-aided synthesis of complex pump and valve operations. Compul. Chem. Eng. 12, 1035 (1988). 

We are concerned only with EROS, a unique system for such studies, and this article is in no way an overall review of computer-aided synthesis in general. 

In order to understand the conceptual framework of EROS, it is desirable to consider first the approach to computer-aided synthesis planning which is based on a library of known reactions. 

Siirola, J.J. and Rudd, D.F., "Computer-Aided Synthesis of Chemical Process Designs from Reaction Path Data to the Process Task Network," I EC Fundamentals, Vol. 10, No. 3, pp 353-362, 1971. 

Siirola, J. J. "The Computer-Aided Synthesis of Chemical Proce.ss Designs, Ph.D. Dissertation. University of Wisconsin, Madison (1970),... 

Siirola, J. J., and Rudd, D. F. Computer-Aided Synthesis of Chemical Process Designs, Ind. Eng. Chem. Fundam. 10, 353 (1971). 

OMOLA (Andersson, 1989 Nilsson, 1993) was designed to support the model generation and simulation needs during the computer-aided synthesis and analysis of control systems. It is oriented toward the creation of structured dynamic systems. Its main features can be summarized as follows ... 

This classification limits the combinatorial explosion encountered in conventional computer-aided synthesis approaches, because composite operators know a priori when they apply. For example, the application of bimolecular operators to a list of chemical species results in the selective application of radical-operator to radicals contained in the list and molecule-operator to species that are molecules. 

Mavrovouniotis, M. L.. Stephanopoulos, G., and Stephanopoulos, G., Computer-aided synthesis of biochemical pathways. Biolechnol. Bioeng. 36, 1119-1132 (1990). Mavrovouniotis, M. L., Stephanopoulos, G., and Stephanopoulos, G., Synthesis of biochemical production routes. Comput. Chem. Eng. 16, 605-619 (1992). 

The available synthetic reactions can be represented as a combination of two half-reactions each. They can be classified according to certain types of half-reactions [4], During efforts to arrive at computer-aided synthesis plan-ning, it was recognized that a rather small number of types of half-reactions suffices to encompass the majority of synthetic methodology. Hendrickson... 

If the mappings T in the sensor equation (6.75) and the actuator equation (6.76) are purely hysteretic they can be modeled by a Prandtl-Ishhnskii operator H, a modified Prandtl-Ishlinskii operator M or a Preisach hysteresis operator R depending on the degree of symmetry of the branching behaviour. The calculation of these hysteresis operators and the corresponding compensators from the measured output-input characteristic requires special computer-aided synthesis procedures which is based on system identification methods. Due to a lack of space, this article cannot further comment on these synthesis methods. However, a detailed description of both the synthesis method and the mathematical basics can be found in the literature [332,341,350-352,356]. 

The sequential control logic required at each level of a control hierarchy in batch plants is still largely derived manually, perhaps with the aid of some structured approach. This is a time consuming and error prone activity in which safety issues are difficult to treat formally and efficiently. To overcome these problems, Alsop et al [21] and Sanchez and Machietto [22] proposed a formal method for computer aided synthesis of sequential control logic for processes modelled as state-transition systems such as the co-ordination control of batch processes. 

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