Final Report Summary - AITEKIN (Combination of AI techniques and software with advanced reactor equipment for efficient kinetics analysis in the chemical industry)
Reactors are the core elements of chemical processes, which consist of reactors and unit operations for the transformation of feedstocks into final products. Several advanced commercial products are available for both simulation and optimization of unit operations under steady and transient conditions.
The outcome of the project was a prototype plug flow reactor with the necessary hardware to carry out temperature scanning kinetic experiments and the Artificial intelligence (AI) based software necessary to identify the kinetic mechanism and to design the industrial scale reactor and its control system with limited human involvement.
This objective can be divided into a number of intermediate steps, each of which is an important result of its own:
- a laboratory plug flow reactor for temperature scanning experiments;
- the automatic generation of reaction schemes, given reactants products intermediates and catalytic sites with the possibility of modifying the kinetic mechanisms suggested by this expert system;
- a symbolic translator from a chemical to an algebraic language for further data analysis;
- the rigorous regression analysis of temperature scanning experiments data, based on sensitivity equations, followed by model discrimination, if more than one kinetic mechanism was found;
- the design of an industrial scale reactor, its optimal control system and the automatic generation of computer code for use in a process simulator;
- the installation of a fully equipped temperature scanning reactor TSR;
- the kinetic identification: data analysis and model identification;
- the automatic reactor design.
The optimised and automated kinetic analysis, developed in the second year of activities, included completion of the revision procedure, development of a seamless interface between the various parts of the algorithm and automated analysis of available experimental data.
The interface to two largely widespread process simulators was designed and was fully operational.
The use of the results obtained in Aitekin by the SMEs partners included a full range of commercial activities:
1) hardware, i.e. automated temperature scanning reactors, eventually in collaboration with producers of TSRs;
2) software for those laboratories that do not need the implementation of TSRs, either because they already have one or because they use a traditional approach to chemical kinetics;
3) services for those companies that are not able or willing to carry out a full experimentation or analysis of data;
4) development of further interfaces for process simulators and/or inclusion of the software into them;
5) a combination of 1) to 4).
The work that was carried out during the project was divided into seven work packages.
Work package 1: equipment installation
The main objective of this work package was the setup of a plug flow temperature scanning reactor. This included both hardware (plug-flow reactor and control instrumentation) and fine tuning procedures.
Work package 2: expert system development for reaction mechanism generation
The main objective of this work package was the development of an expert system for generating candidate reaction mechanisms.
Work package 3: chemical- algebraic translation software creation
The main objective of this work package was the development of a software tool for the automatic translation from the chemical into the algebraic language. The implementation of a chemical-algebraic translator was completely carried out. This part of the programme was carried out jointly by all partners, except UoM, with which, however strict contacts were maintained, so as to guarantee a consistent and seamless interface to the expert system and the automatic chemical-algebraic translator. The complete algorithm was implemented ahead of schedule.
Work package 4: reaction tests
The main objective of this work package was obtaining the amount of data, necessary for the kinetics identification step. Both temperature scanning and traditional plug flow reactors were utilised for comparison.
Work package 5: experimental runs and identification
The main objective of this work package was data analysis and model discrimination software using the previously developed tools.
Work package 6: automated reactor design and control
The objective of this work package was the automated reactor design and control.
Work package 7: project management.
The good agreement between partners allowed a smooth and successful management. The flow of information took place in a flawless and efficient manner. Communications among partners relied largely on the interactive web service set up by UOM and, occasionally, on electronic mail.
Two strategies for the exploitation plan are presently being considered: First, the degree of acceptance of the new tools was estimated by professional chemists. Thus, beta versions of the algorithms were delivered to selected groups of chemists working at Polimeri Europa and UOP in departments other than those involved in the project. A periodic three month evaluation period was allowed. Secondly, there was an effort to establish an agreement with the spin-off company SE Reactors.
The outcome of the project was a prototype plug flow reactor with the necessary hardware to carry out temperature scanning kinetic experiments and the Artificial intelligence (AI) based software necessary to identify the kinetic mechanism and to design the industrial scale reactor and its control system with limited human involvement.
This objective can be divided into a number of intermediate steps, each of which is an important result of its own:
- a laboratory plug flow reactor for temperature scanning experiments;
- the automatic generation of reaction schemes, given reactants products intermediates and catalytic sites with the possibility of modifying the kinetic mechanisms suggested by this expert system;
- a symbolic translator from a chemical to an algebraic language for further data analysis;
- the rigorous regression analysis of temperature scanning experiments data, based on sensitivity equations, followed by model discrimination, if more than one kinetic mechanism was found;
- the design of an industrial scale reactor, its optimal control system and the automatic generation of computer code for use in a process simulator;
- the installation of a fully equipped temperature scanning reactor TSR;
- the kinetic identification: data analysis and model identification;
- the automatic reactor design.
The optimised and automated kinetic analysis, developed in the second year of activities, included completion of the revision procedure, development of a seamless interface between the various parts of the algorithm and automated analysis of available experimental data.
The interface to two largely widespread process simulators was designed and was fully operational.
The use of the results obtained in Aitekin by the SMEs partners included a full range of commercial activities:
1) hardware, i.e. automated temperature scanning reactors, eventually in collaboration with producers of TSRs;
2) software for those laboratories that do not need the implementation of TSRs, either because they already have one or because they use a traditional approach to chemical kinetics;
3) services for those companies that are not able or willing to carry out a full experimentation or analysis of data;
4) development of further interfaces for process simulators and/or inclusion of the software into them;
5) a combination of 1) to 4).
The work that was carried out during the project was divided into seven work packages.
Work package 1: equipment installation
The main objective of this work package was the setup of a plug flow temperature scanning reactor. This included both hardware (plug-flow reactor and control instrumentation) and fine tuning procedures.
Work package 2: expert system development for reaction mechanism generation
The main objective of this work package was the development of an expert system for generating candidate reaction mechanisms.
Work package 3: chemical- algebraic translation software creation
The main objective of this work package was the development of a software tool for the automatic translation from the chemical into the algebraic language. The implementation of a chemical-algebraic translator was completely carried out. This part of the programme was carried out jointly by all partners, except UoM, with which, however strict contacts were maintained, so as to guarantee a consistent and seamless interface to the expert system and the automatic chemical-algebraic translator. The complete algorithm was implemented ahead of schedule.
Work package 4: reaction tests
The main objective of this work package was obtaining the amount of data, necessary for the kinetics identification step. Both temperature scanning and traditional plug flow reactors were utilised for comparison.
Work package 5: experimental runs and identification
The main objective of this work package was data analysis and model discrimination software using the previously developed tools.
Work package 6: automated reactor design and control
The objective of this work package was the automated reactor design and control.
Work package 7: project management.
The good agreement between partners allowed a smooth and successful management. The flow of information took place in a flawless and efficient manner. Communications among partners relied largely on the interactive web service set up by UOM and, occasionally, on electronic mail.
Two strategies for the exploitation plan are presently being considered: First, the degree of acceptance of the new tools was estimated by professional chemists. Thus, beta versions of the algorithms were delivered to selected groups of chemists working at Polimeri Europa and UOP in departments other than those involved in the project. A periodic three month evaluation period was allowed. Secondly, there was an effort to establish an agreement with the spin-off company SE Reactors.
