Optimal molecular design towards an environmental friendly solvent recovery process

Jecksin Ooi, Denny K. S. Ng, Nishanth G. Chemmangattuvalappil*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


This paper presents a novel Computer Aided Molecular Design (CAMD) methodology for the design of solvents with consideration of environmental impact during the extraction and recovery processes. Throughout the years, CAMD techniques have been widely applied to design novel molecules for various applications, especially solvents. Most of the works in this area are only focusing on designing solvents that can achieve its functionality. However, limited works consider safety, health and environmental impacts of the process in which the solvent is applied. In this work, a quantitative assessment of the total environmental burden for solvent recovery process is incorporated into a single stage CAMD framework. The CAMD formulation includes molecular properties that affect the quantitative assessment of the environmental impact of a process. A multi-objective solvent design framework is then solved using Fuzzy Analytic Hierarchy Process (FAHP) weighting approach to design solvents that satisfy various target properties. With this approach, the generated solvents can simultaneously improve the overall environmental characteristic of a process and give a better balance of performance for a set of predefined properties. To illustrate the proposed methodology, a case study on solvent design for residual oil extraction from palm pressed fibre is presented.

Original languageEnglish
Pages (from-to)391-409
Number of pages19
JournalComputers and Chemical Engineering
Early online date6 Jul 2018
Publication statusPublished - 2 Sept 2018


  • Computer Aided Molecular Design (CAMD)
  • Fuzzy Analytic Hierarchy Process (FAHP)
  • Health and Environment (SHE), Solvent design
  • Multi-objective optimisation
  • Safety

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Computer Science Applications


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