Work

Molecular chemical engineering in chemical process design: From molecular mechanisms to process systems

Year: 2026

Type: article

Abstract: The core of chemical process design lies in establishing cross-scale linkages between molecular mechanisms and macroscopic systems. This review introduces the multiscale framework of molecular chemical engineering, encompassing the “molecule-unit-system” hierarchy. On the molecular level, quantum chemical calculations, molecular simulations, and structure-property prediction enable accurate characterization of molecular structures and properties, thereby guiding the optimization of reactions and separations. Moving to the unit level, molecular insights are translated into phase equilibrium, kinetics, and transport models, supporting applications in complex separations and green solvent design. Process integration, simulation, and system-level sustainability assessment provide pathways for green and low-carbon design. Advances in multiscale modeling, artificial intelligence, and data-driven approaches have accelerated precision, intelligence, and greenness, though challenges remain in cross-scale fidelity and model interpretability. This review guides the design of complex chemical processes toward innovation and sustainability.

Source: Molecular Chemistry & Engineering

DOI: 10.1016/j.mochem.2026.100063

Authors: Feng Xue, Wenwu Xu, Yinglong Wang, Guoxuan Li

Institutions: Qingdao University of Science and Technology, Ningxia University

Language: English

Topic: Process Optimization and Integration

Subfield: Control and Systems Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $1,600

Funders: Taishan Scholar Foundation of Shandong Province, National Natural Science Foundation of China, Taishan Scholar Foundation of Shandong Province