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Group Contribution-based LCA models to enable screening for environmentally benign novel chemicals in CAMD applications
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  • Pantelis Baxevanidis ,
  • Stavros Papadokonstantakis,
  • Antonis Kokossis,
  • Effie Marcoulaki
Pantelis Baxevanidis
National Technical University of Athens School of Chemical Engineering
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Stavros Papadokonstantakis
Chalmers University of Technology
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Antonis Kokossis
National Technical University of Athens School of Chemical Engineering
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Effie Marcoulaki
NCSR Demokritos
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Abstract

This study considers the development of suitable models for the estimation of Life Cycle Assessment (LCA) indices of organic chemicals based on their molecular structure. The models developed here follow the well-established Group-Contribution (GC) approach and a variety of regression and non-regression methodologies are recruited to achieve the optimum correlation. These models can then be used, alongside other GC models, to screen for molecules with optimal and/or desirable properties, using appropriate molecular design synthesis algorithms. The LCA indices considered here are the Global Warming Potential (GWP), Cumulative Energy Demand (CED) and EcoIndicator 99 (EI99). The model development uses data from existing LCA databases, where each material is associated with its cradle-to-gate LCA metrics, GWP, CED and EI99. The paper presents the model development results, and applies the proposed LCA models on a typical case study for the design of LL-extraction solvents to separate an n-butanol – water mixture.

Peer review status:UNDER REVIEW

20 May 2021Submitted to AIChE Journal
22 May 2021Assigned to Editor
22 May 2021Submission Checks Completed
26 May 2021Reviewer(s) Assigned