Recent Advances in Modeling and Simulation in Process Engineering

Process modeling and simulation is an emerging field using computational technologies to support design, optimisation, intensification, scale-up and control in the field of chemistry, chemical engineering, metallurgy, energy and materials. It has attracted increased attention from academic and industrial communities and shown relatively low cost and time-consuming performance over traditional experimental approaches.

With the rapid development of computational power and software, the theme of process modeling and simulation not only covers the traditional themes (e.g. modeling, simulation & analysis, process and product design, process control and operations) at process scale, but also goes deep into unit scale (e.g. reactor design, optimisation, and scale-up) and molecular scale (e.g. MD, DFT) along with cutting-edge perspectives (e.g. AI and Big data).

Numerous fundamental theories of process modeling and simulation have also been proposed and applied to facilitate the evolution from fundamental studies to industry. Therefore, it is of great significance to scientific and industrial communities to use process modeling and simulation tools.


This Research Topic intends to present key recent developments in the field of process modeling and simulations. This platform can also serve to discuss and highlight future directions on process modelling and simulation. Proposed sub-topics of this special issue include, but are not limited to the following:

• Fundamental theory development in process modeling and simulation (e.g. principles, approaches, model, algorithm).

• Application of process modeling and simulation tools in the industry (e.g. design, scale-up, optimisation, and control).

• Cutting-edge perspectives of process modeling and simulation (e.g. machining learning, digital twin, virtual experiment).

• New theories and methods of process modeling and simulation.

• Low carbon, energy saving and emission reduction strategies in process industry.

• Process optimization and advanced control technology.

• Advanced manufacturing technologies in process industry.

• Application of intelligent manufacturing and Industry 4.0.

Article types and fees

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Brief Research Report
• Editorial
• FAIR² Data
• Methods
• Mini Review
• Original Research
• Perspective
• Review
• Technology and Code

Articles that are accepted for publication by our external editors following rigorous peer review incur a publishing fee charged to Authors, institutions, or funders.

Article types

This Research Topic accepts the following article types, unless otherwise specified in the Research Topic description:

• Brief Research Report
• Editorial
• FAIR² Data
• Methods
• Mini Review
• Original Research
• Perspective
• Review
• Technology and Code

Keywords: Process modeling and simulation; Process contro; Molecular simulation; AI applications in chemical engineering; Chemical engineering software

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.