Inverse molecular design techniques for green chemical design in integrated biorefineries

Jamie W. Y. Lee, Lik Yin Ng*, Viknesh Andiappan, Nishanth G. Chemmangattuvalappil, Denny K. S. Ng

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)
44 Downloads (Pure)


Over the past decades, awareness of the increase in environmental impact due to industrial development and technological advancement has gradually increased. Green manufacturing is one of the key approaches that begin to address environmental issues. With the current global attention, methodologies to incorporate green manufacturing into the design of green products through the green process route are much needed. However, it is challenging for industries to achieve this, as there is no definite definition of green. This work presents a systematic approach that provides a clear and consistent green manufacturing definition with a measurement method in terms of both product and process. With the consistent green definitions, the developed approach designs a product that satisfies green property and other product performance properties. In addition, the developed approach synthesises the production process that fulfils green manufacturing definitions and financial considerations for the designed product. A case study on the design and production of green biofuel is solved to illustrate the efficacy of the approach. Green product design is obtained by identifying molecular building blocks that fulfil the targeted properties using an inverse molecular design technique. The goal is to design a chemical product that is environmentally friendly while fulfilling customer requirements. Moreover, a superstructural mathematical optimisation approach is used to determine optimal conversion pathways that have minimal environmental impact on the production of the identified green product. The utilisation of multi-objective optimisation allows the design of product and process to strike a good balance between operational and environmental performances.

Original languageEnglish
Article number1569
Issue number9
Publication statusPublished - 1 Sept 2021


  • Chemical product design
  • Green manufacturing
  • Integrated biorefineries
  • Inverse design techniques
  • Multi-objective optimisation

ASJC Scopus subject areas

  • Bioengineering
  • Chemical Engineering (miscellaneous)
  • Process Chemistry and Technology


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