Automatic generation of 3D-printed reactionware for chemical synthesis digitization using ChemSCAD

Wenduan Hou, Andrius Bubliauskas, Philip J. Kitson, Jean-Patrick Francoia, Henry Powell-Davies, Juan Manuel Parrilla-Gutierrez, Przemyslaw Frei, J. Sebastián Manzano, Leroy Cronin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)
14 Downloads (Pure)

Abstract

We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.
Original languageEnglish
Pages (from-to)212–218
Number of pages7
JournalACS Central Science
Volume7
Issue number2
Early online date11 Jan 2021
DOIs
Publication statusPublished - 24 Feb 2021

Keywords

  • 3d printing
  • materials
  • mixtures
  • separation science
  • software

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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