Global Warming Potential (GWP) Estimation of IPA-Water Case Study - MOL2LIFE: MOLecular-to-Life-cycle Intelligence Framework for Early process design

1. General Framework¶

For any environmental impact metric i, the total life cycle assessment (LCA) is computed separately across three lifecycle phases: production, use-phase, and end-of-life, using the following general equations:

\color{red}{LCA_{i,production} = \sum_{j} LCI_{i,j,production} * Flows_j}

(1)

\color{orange}{LCA_{i,use-phase} = \sum_{k_{all}} LCA_{i,k,use-phase} + \sum_{j} LCA_{i,j,use-phase}}

(2)

\color{green}{LCA_{i,End-of-Life(EoL)-phase} = \sum_{k_{all}} LCA_{i,k,EoL-phase} + \sum_{j} LCA_{i,j,EoL-phase}}

(3)

2. Application To The IPA-Water Recovery Case Study¶

For this case study:

i = GWP

(4)

The assessment includes the production phase (cradle-to-gate) and the IPA recovery process (gate-to-gate). Because IPA is recovered and reused rather than discarded, the end-of-life phase term does not apply here.

Therefore, the general framework narrows to:

GWP_{Total} = GWP_{Production-phase} + GWP_{Use-phase}

(5)

2.1 Production Phase GWP¶

Chemical	Impact (Production Phase, kg CO₂-eq/kg)
Isopropanol
Water
Total

2.2 Use Phase GWP¶

The recovery-phase GWP sums over k ∈ {distillation, pervaporation, each scaled from its own reference case through the power law}:

\frac{GWP_{new}}{GWP_{ref}} = (\frac{F_{new}}{F_{ref}})^\alpha = (\frac{E_{new}}{E_{ref}})^\beta

(6)

Technology	Impact (Use Phase, kg CO₂-eq/kg)
Distillation
Pervaporation
Total

2.3 Total GWP of IPA-Water Case Study¶

GWP_{Total} = GWP_{Production-phase} + GWP_{Use-phase}

(7)