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Since the 70s, chemical processes simulation has been developed in an extensive way. Today, it is possible to model conventional and not conventional processes at steady-state and dynamic conditions through commercial software and homemade applications. In addition, it is possible to couple some of the existing general-purpose tools with specific ones, such as those based on CFD or LCA approaches, which additionally allow to proper design and optimize different chemical processes.

Currently, there is a mandatory need of integrating different simulators among them and with different commercial software in order to get a proper development of industrial digitalization. This way, in the future, the occurrence of more powerful computers together with an extensive database could contribute to simulate the different chemical processes by using existing data from real plants, to efficiently combine different simulation platforms, as CAPE-OPEN strategies already offer, and to use first principles approaches based on DFT tools which could be integrated onto commercial software. In this sense, the development of quantum computers will allow making unprecedented simulations of chemical processes combining several tools which could not be just restricted to processes developed on planet Earth but those that could be imagined in outer space conditions.

The independence of the individual commercial software packages hinders the exchange of simulation models between different process simulators. Currently, no universal flowsheet language exists that would enable a simple exchange of models between different simulators. Thus, the transfer of an existing process or the integration of external models into a process simulation to a new software environment is only possible with a great deal of manual effort despite of the occurrence CAPE-OPEN strategies, which are in turn not fully supported by all the existing commercial process simulators.

In the coming years, it will be needed to create open and standardized interfaces to connect different applications, to develop procedures based on the management of large data sets, to create efficiently executable surrogate models, to connect life cycle data for automatic updating of processes, and to link simulations to external software that would allow efficient optimization of complex processes.

Taking as a reference the background above mentioned, the aim of the research topic to be developed is to introduce and demonstrate the potentiality of advanced strategies based on automation, digitalization, digital twins and hybrid models, and integration of different tools (LCA, commercial simulators, general purpose numerical computation software, etc.), and so on, in the simulation of chemical processes. The development of the topic will contribute to envisaging the capacity of engineers for simulating very complex chemical processes required for future challenges that mankind must face.

We invite the submission of Original Research, Review, Mini Review, and Perspective articles on themes related to advanced simulation of chemical processes including, but not limited to:
• Automation
• Digitalization and Big Data
• Digital Twins
• Hybrid Models
• Integration of Different Tools

Keywords: Automation, Digitalization and Big Data, Digital Twins, Hybrid Models, Integration of Different Tools


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Since the 70s, chemical processes simulation has been developed in an extensive way. Today, it is possible to model conventional and not conventional processes at steady-state and dynamic conditions through commercial software and homemade applications. In addition, it is possible to couple some of the existing general-purpose tools with specific ones, such as those based on CFD or LCA approaches, which additionally allow to proper design and optimize different chemical processes.

Currently, there is a mandatory need of integrating different simulators among them and with different commercial software in order to get a proper development of industrial digitalization. This way, in the future, the occurrence of more powerful computers together with an extensive database could contribute to simulate the different chemical processes by using existing data from real plants, to efficiently combine different simulation platforms, as CAPE-OPEN strategies already offer, and to use first principles approaches based on DFT tools which could be integrated onto commercial software. In this sense, the development of quantum computers will allow making unprecedented simulations of chemical processes combining several tools which could not be just restricted to processes developed on planet Earth but those that could be imagined in outer space conditions.

The independence of the individual commercial software packages hinders the exchange of simulation models between different process simulators. Currently, no universal flowsheet language exists that would enable a simple exchange of models between different simulators. Thus, the transfer of an existing process or the integration of external models into a process simulation to a new software environment is only possible with a great deal of manual effort despite of the occurrence CAPE-OPEN strategies, which are in turn not fully supported by all the existing commercial process simulators.

In the coming years, it will be needed to create open and standardized interfaces to connect different applications, to develop procedures based on the management of large data sets, to create efficiently executable surrogate models, to connect life cycle data for automatic updating of processes, and to link simulations to external software that would allow efficient optimization of complex processes.

Taking as a reference the background above mentioned, the aim of the research topic to be developed is to introduce and demonstrate the potentiality of advanced strategies based on automation, digitalization, digital twins and hybrid models, and integration of different tools (LCA, commercial simulators, general purpose numerical computation software, etc.), and so on, in the simulation of chemical processes. The development of the topic will contribute to envisaging the capacity of engineers for simulating very complex chemical processes required for future challenges that mankind must face.

We invite the submission of Original Research, Review, Mini Review, and Perspective articles on themes related to advanced simulation of chemical processes including, but not limited to:
• Automation
• Digitalization and Big Data
• Digital Twins
• Hybrid Models
• Integration of Different Tools

Keywords: Automation, Digitalization and Big Data, Digital Twins, Hybrid Models, Integration of Different Tools


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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