Life-Cycle Assessment of Industrial Chemicals Based on the Ecoinvent Database: Key Findings and a γ-Valerolactone (GVL) Case Study

Ammar, Muhammad (2025) Life-Cycle Assessment of Industrial Chemicals Based on the Ecoinvent Database: Key Findings and a γ-Valerolactone (GVL) Case Study. [Laurea magistrale], Università di Bologna, Corso di Studio in Low carbon technologies and sustainable chemistry [LM-DM270], Documento ad accesso riservato.
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Abstract

This study investigates how molecular structure and production location jointly shape the environmental footprints of organic chemicals by integrating life-cycle assessment (LCA) with molecular-level analysis. Using ecoinvent inventory data in the SimaPro APOS U model, we quantified climate-change potential, cumulative energy demand (CED) and water-scarcity footprints for a wide range of compounds and linked them to carbon and hydrogen atom counts, molar mass and standard enthalpy of formation. Stratification by functional group and geography revealed distinct structure- and region-specific patterns. After removing outliers, climate-change potential correlated strongly with water scarcity (R2 > 0.90 for the United States, China and South Africa) and showed moderate-to-strong correlations with CED within alkene, ketone and alkane molecules (R2 ≥ 0.84). Amines exhibited the steepest, well-correlated climate-change–water-scarcity relationship, confirming that amine synthesis routes dominate water-scarcity impacts, whereas ethers displayed a steeper raw slope but a much weaker fit because tetrahydrofuran (THF) acts as a high-impact outlier. A cradle-to-gate case study on γ-valerolactone (GVL) produced from levulinic-acid feedstock over a Ru@IBOMC catalyst in a room-temperature continuous-flow reactor (> 99 % yield, isopropanol solvent) showed that manufacturing 1 kg of GVL requires approximately 137 MJ of energy—94 % from fossil sources—with the catalyst (~ 64 %) and the levulinic-acid feedstock (~ 25 %) together accounting for about 89 % of Environmental Footprint 3.1 impacts. These findings link molecular design and production context to sustainability outcomes and point to greener pathways that use cleaner electricity, renewable hydrogen, benign solvents and low-impact catalysts.

Abstract
Tipologia del documento
Tesi di laurea (Laurea magistrale)
Autore della tesi
Ammar, Muhammad
Relatore della tesi
Correlatore della tesi
Scuola
Corso di studio
Ordinamento Cds
DM270
Parole chiave
life cycle assessment environmental footprint γ-valerolactone SimaPro ecoinvent
Data di discussione della Tesi
16 Luglio 2025
URI

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