Group contribution‐based <scp>LCA</scp> models to enable screening for environmentally benign novel chemicals in <scp>CAMD</scp> applications

Baxevanidis, Pantelis; Papadokonstantakis, Stavros; Kokossis, Antonis; Marcoulaki, Eftychia C.

doi:10.1002/aic.17544

Cited by 8 publications

(7 citation statements)

References 44 publications

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“…1 and Tab. 3, considering the 57 functional groups in [41]. Using Q as the main objective, this work aims to investigate the trends in T x , GWP, CED and EI99, under a multi-criteria approach.…”

Section: Resultsmentioning

confidence: 99%

“…Results are obtained for 1000 stochastic runs using the optimizer setup of [41]. The obtained minimum objective function value is Q min = 1878 kWa -1 , which lies 7 % above the target consumption, Q target (see Sect.…”

Section: Resultsmentioning

confidence: 99%

“…The lifecycle impact of designed PCMs on the environment is assessed using the following climate change indicators: Global Warming Potential ( GWP ), Cumulative Energy Demand ( CED ), and Eco‐Indicator 99 ( EI99 ). The indices are evaluated using the GC models of Baxevanidis et al 41. The upper bounds for GWP and CED are according to these values for n ‐C18 54 (see Tab.…”

Section: Pcm Design Simulatormentioning

confidence: 99%

“…Since then, the tool has been used extensively on a variety of material design applications, including solvents for reactive separation processes [37], organic Rankine cycle [38] and CO 2 capture [39]. Recent works additionally considered safety and sustainability criteria to guide the material design [40][41][42]. Ex-ante consideration of such aspects from the early stages of the design process [43] ensures that the resulting materials or processes are safe and sustainable by-design [44], and reduces the possibility that retroactive measures might be needed to mitigate impacts on human health and the environment [45].…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ex‐Ante Optimal Design of Sustainable Phase Change Materials for Latent Heat Storage

Geroulis

Kokossis

Marcoulaki

2022

Chemie Ingenieur Technik

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Energy consumption for residential heating can be reduced using new insulation solutions in the form of phase change materials (PCMs) integrated within the building structure. This work proposes a framework for the optimal design of PCMs considering operational as well as sustainability aspects at the early stages of the material development process. The proposed framework applies computer-aided molecular design tools and considers a practical simulation model to calculate the functional performance of the PCM, as well as a variety of constraints to impose desirable bounds on the material thermophysical properties and its impact on environment and safety.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Pcm Design Simulatormentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ex‐Ante Optimal Design of Sustainable Phase Change Materials for Latent Heat Storage

Geroulis

Kokossis

Marcoulaki

2022

Chemie Ingenieur Technik

Self Cite

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“…16 Thus, evaluating the prediction quality requires an external test set. 16 Baxevanidis et al 12 published coefficients of determination ranging from 0.1 to 0.26 on their GWI test set. The highest prediction performance is achieved using partial leastsquares.…”

Section: ■ Introductionmentioning

confidence: 99%

APPROPRIATE Life Cycle Assessment: A PROcess-Specific, PRedictive Impact AssessmenT Method for Emerging Chemical Processes

Kleinekorte,

Kleppich,

Fleitmann

et al. 2023

ACS Sustainable Chem. Eng.

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A sustainable chemical industry needs to quantify its emissions and resource consumption by life cycle assessment (LCA). However, LCA requires detailed mass and energy balances, which are usually not available at early process development stages. Here, we introduce a framework (A PROcess-specific, PRedictive impact AssessmenT method for Emerging chemical processes, APPROPRIATE) to provide a fully automated, predictive LCA framework for the early phases of process development. Based on Gaussian Process Regression, the framework is already applicable at Technology Readiness Level 2. To overcome the limited LCA data availability, we employ an encoder–decoder network in combination with transfer learning to achieve a latent representation as a condensed molecular descriptor. We further propose to integrate not only molecular but also process descriptors, e.g., the stoichiometric sum of the reactants’ impacts. Thereby, we can distinguish between process alternatives and incorporate changes in the background systems. The framework is compared to state-of-the-art predictive LCA approaches and shows increased prediction accuracy in terms of the coefficient of determination of R 2 = 0.61 for the global warming impact compared to an R 2 = 0.3 in former studies. Highly relevant features are the stoichiometric sum of the reactants’ impacts and the condensed molecular descriptors. APPROPRIATE supports decision making in early process development stages by allowing the distinction between process alternatives and quantifying predictions’ uncertainty.

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Cleaner production of cellulose nanocrystals and calcium sulfate whiskers: Process design and life cycle assessment

et al. 2023

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The commercialization of cellulose nanocrystals (CNCs) is currently limited by its environmental impact of high water consumption and brine wastewater generation. Here, a combined process integrating the production of CNCs and calcium sulfate whiskers (CSWs) was proposed to achieve complete utilization of the waste acid, and the corresponding environmental performance was evaluated by life cycle assessment (LCA). Accordingly, we prepared fibrous CSWs with an average length of 309 μm and an average aspect ratio of 57 under optimum conditions. The LCA results demonstrated the superior environmental performance of the combined process, especially for CNC production, and the impact values reduced by 45.6% on average. Moreover, the cost of producing 20 g of CNCs decreased from 3.04 CNY (traditional process) to 1.66 CNY (combined process). Therefore, this combined production process is eco‐efficient and economically scalable for the industrial production of CNCs.

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Group contribution‐based LCA models to enable screening for environmentally benign novel chemicals in CAMD applications

Cited by 8 publications

References 44 publications

Ex‐Ante Optimal Design of Sustainable Phase Change Materials for Latent Heat Storage

Ex‐Ante Optimal Design of Sustainable Phase Change Materials for Latent Heat Storage

APPROPRIATE Life Cycle Assessment: A PROcess-Specific, PRedictive Impact AssessmenT Method for Emerging Chemical Processes

Cleaner production of cellulose nanocrystals and calcium sulfate whiskers: Process design and life cycle assessment

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