Computer aided recipe design: optimization of polydisperse chemical mixtures using molecular descriptors

A workflow has been developed allowing for the computer aided design and optimization of reactive systems using the concept of molecular descriptor-based similarity. Unlike single-molecule models most often used in polymer informatics, an important feature of this approach is to allow for a more rea...

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Veröffentlicht in:	Reaction chemistry & engineering 2024-04, Vol.9 (5), p.161-176
Hauptverfasser:	MacKenzie, Anja, Schneider, Jakob, Meyer, Jan, Loschen, Christoph
Format:	Artikel
Sprache:	eng
Schlagworte:	CAD Computer aided design Design optimization Graphical representations Ingredients Mixtures Optimization Polydispersity Polymer chemistry Polymers Recipes Similarity Topology Workflow
Online-Zugang:	Volltext
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