Reaction Path Synthesis Research Articles

Reaction path synthesis methodology for waste minimization

It is a key step for reducing waste generation in chemical processes to design optimal reaction paths. In this paper, methods of waste minimization for reaction path synthesis problems are proposed to realize eco-industrial production mode with minimum waste emission. A new conception of simple stoichiometric reaction is presented for reaction path synthesis problem. All simple stoichiometric reactions can be obtained by mathematical transformation for atom matrix of a reaction system. Based on the conception, a two-tier optimization method for complex reaction path synthesis problems is addressed. The first step is to determine the economic optimal overall reactions, and the second step to decompose each overall reaction into several sub-reactions and find out the best thermodynamic feasible reaction path. Further, a method of reaction path synthesis with waste closed-cycle is proposed based on simple stoichiometric reactions for achieving zero waste emission to poly-generation problem of multi-products. Case studies show that the proposed methods can efficiently solve practical reaction path synthesis problems.

A Hierarchical Optimization Method for Reaction Path Synthesis

In this paper, a hierarchical optimization procedure for reaction path synthesis is presented in which the overall reaction is not necessarily desirable with respect to the thermodynamics or mechanism of reaction. According to the specified raw materials, desired product, and probable byproducts, the overall reactions are determined through the generation method of simple stoichiometric reactions and evaluated by economic potential and other criteria such as thermodynamic feasibility and kinetic desirability. For an overall reaction that is unachievable thermodynamically or kinetically while potentially desirable with respect to profit, a novel procedure for overall reaction decomposition by adding intermediate chemicals is proposed to realize it by several thermodynamically feasible division reactions. When this method is used, the optimal solution of reaction path synthesis can be either an overall reaction or several division reactions. A case study is described to illustrate the proposed procedure.

Reaction path synthesis for a mass closed-cycle system

With more and more severe problems of environmental pollution, the chemical industry entails the consideration of minimum environmental impact when synthesizing reaction path. In this paper, a systematic method for reaction path synthesis is described in which undesirable chemicals are cycled to realize zero avoidable pollution. A novel concept of simple stoichiometric reactions (SSRs) is introduced to determine simple stoichiometries between raw materials, probable intermediate chemicals and co-products and to form a reaction path network. Promising reactions are identified by an optimization program from this network. Case studies are discussed to illustrate the proposed method.

Reaction path synthesis for environmental impact minimization

Reaction path synthesis, the generation of a network of alternative reaction routes for the manufacture of a desired product and the selection of an optimal route, represents a key step in arriving at environmentally sound process designs. In this paper a systematic procedure for organic reaction path synthesis is described in which minimum environmental impact considerations are incorporated in order to exploit the earliest opportunities for waste reduction. The size of the reaction path synthesis problem is reduced by decomposing it into a series of steps, each of which is approached in a guided way. This is achieved by first introducing a group based computer aided raw material and stoichiometric co-product design step. With the raw materials, stoichiometric co-products and product known, the reaction path synthesis problem is no longer open ended. Feasible stoichiometries between these materials are determined and promising candidates are identified according to the Methodology for Environmental Impact Minimization (Pistikopoulos et al., 1994).

Reaction Path Synthesis For Environmental Impact Minimization

Reaction Path Synthesis For Environmental Impact Minimization

A methodology for environmental impact minimization: Solvent design and reaction path synthesis issues

Solvent design, the selection of an optimal solvent in MSA driven technologies and reaction path synthesis, the selection of an optimal route in a network of alternative reactions for the manufacture of a desired product, constitute two key steps in arriving at environmentally sound designs. In this work, the Methodology for Environmental Impact Minimization introduced recently by the authors is extended to include aspects of solvent selection and reaction path synthesis. Trade-offs are explored regarding cost and environmental impact objectives. A case study, involving the production of acetaldehyde, is presented to illustrate the potential of the methodology.

Computer-assisted prediction for industrial organic reactions based on a semi-formal approach

Abstract A computer system has been developed for the industrial organic reaction path synthesis. The characteristic features of this system are the technique used for encoding molecules, semi-formal reaction schemes without any database of known reactions, and convenient thermochemical evaluation of the reaction. This approach introduces a useful idea to the field of the computer-aided reaction path synthesis design.

Studies in reaction path synthesis

AbstractThe development of processes requires the consideration of a wide variety of reactions which are required to transform raw materials into desired products, solve separation problems, and heat or cool process streams. These reactions have to be evaluated on the basis of raw material costs, kinetics, potential separation difficulties, catalyst costs, safety and reliability, as well as other factors that would arise in their industrial implementation. In this paper, the current status of research in reaction path synthesis has been reviewed. Details have been presented on the REACT program that has been developed for the synthesis of reaction paths for industrial organic chemicals.

A review of process synthesis

AbstractProcess synthesis is the step in design where the chemical engineer selects the component parts and how to interconnect them to create his flowsheet. This paper reviews the rapidly growing process synthesis literature of over 190 articles, almost all of which have been produced in the last decade.The paper first introduces the nature of the synthesis problem and outlines the variety of approaches which have appeared to solve aspects of it. The problems include developing a representation, a means to evaluate alternatives, and a strategy to search the almost infinitely large space of possible alternatives. As the article demonstrates, effective solutions are very dependent on the nature of the synthesis problem being addressed.The article covers in detail the following five synthesis topics: chemical reaction paths, separation systems, heat exchanger networks, complete flowsheets, and control systems. Readily apparent are the development of industrially significant insights to aid in the design of heat exchanger networks. Reasonable progress exists in the synthesis of separation systems based on nearly ideal distillation technology and in the development of computer aids by chemists for reaction path synthesis leading to desired complex organic molecules. More work is needed for the remaining areas to become industrially significant.

Probability models in reaction path synthesis

Probability models in reaction path synthesis