Trends in sustainable process design—from molecular to global scales

Martínez-Hernández, Elías

doi:10.1016/j.coche.2017.05.005

Cited by 21 publications

(9 citation statements)

References 73 publications

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“…In LCA terminology, this means that the foreground system is represented by the process only. However, even the design of such a single plant itself involves decision-making on multiple scales (69,70): On the smallest scale, molecules must be selected as catalysts, solvents, or working fluids. On the process scale, equipment types and operating conditions are determined for optimal process performance.…”

Section: Process Designmentioning

confidence: 99%

Life Cycle Assessment for the Design of Chemical Processes, Products, and Supply Chains

Kleinekorte

Fleitmann

Bachmann

et al. 2020

Annu. Rev. Chem. Biomol. Eng.

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Design in the chemical industry increasingly aims not only at economic but also at environmental targets. Environmental targets are usually best quantified using the standardized, holistic method of life cycle assessment (LCA). The resulting life cycle perspective poses a major challenge to chemical engineering design because the design scope is expanded to include process, product, and supply chain. Here, we first provide a brief tutorial highlighting key elements of LCA. Methods to fill data gaps in LCA are discussed, as capturing the full life cycle is data intensive. On this basis, we review recent methods for integrating LCA into the design of chemical processes, products, and supply chains. Whereas adding LCA as a posteriori tool for decision support can be regarded as established, the integration of LCA into the design process is an active field of research. We present recent advances and derive future challenges for LCA-based design. 203 Annu. Rev. Chem. Biomol. Eng. 2020.11:203-233. Downloaded from www.annualreviews.org Access provided by 44.224.250.200 on 07/08/20. For personal use only.

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Section: Process Designmentioning

confidence: 99%

Life Cycle Assessment for the Design of Chemical Processes, Products, and Supply Chains

Kleinekorte

Fleitmann

Bachmann

et al. 2020

Annu. Rev. Chem. Biomol. Eng.

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“…16,23 This allowed obtaining a viscosity database that covers compound classes obtainable from biomass with diverse structural configurations. The main database was composed of 418 compounds comprising alcohols (24), aldehydes (6), alkenes (27), aromatics (34), carboxylic acids (15), cycloalkanes (41), esters (79), ethers (15), isoalkanes (29), ketones (15), n-alkanes (13), and polyfunctional molecules (120). Polyfunctional molecules included polyalcohols, polyethers, dienes, polyaromatics, aromatic ethers and alcohols, glycols, glycol ethers, substituted ring compounds, and unsaturated carboxylic acids and esters.…”

Section: ■ Methodologymentioning

confidence: 99%

“…For many of these molecules, physical property data have not been measured yet and need to be predicted to determine their suitability to a particular application. , Estimation of properties is required to screen a large number of molecules with potential for the desired property in a fast and resource-efficient manner, before entering into detailed experimentation and synthesis. Knowledge about molecular properties can also be the basis for sustainable chemical process design . Furthermore, establishing models to predict molecular properties is a key step in the de novo design and intelligent discovery of organic molecules using machine learning (ML) methods …”

Section: Introductionmentioning

confidence: 99%

“…Knowledge about molecular properties can also be the basis for sustainable chemical process design. 6 Furthermore, establishing models to predict molecular properties is a key step in the de novo design and intelligent discovery of organic molecules using machine learning (ML) methods. 7 Quantitative structure−property relationships (QSPR) is a property estimation approach that makes the use of descriptors present in the molecular topology or from quantum chemistry calculations.…”

Section: ■ Introductionmentioning

confidence: 99%

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Molecular Graph Modularity as a Descriptor for Property Estimation—Application to the Viscosity of Biomass-Derived Molecules

Martínez-Hernández

Valencia

Arvizu

et al. 2021

ACS Sustainable Chem. Eng.

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The diversity of biomass and its conversion processes produce a diverse pool of functional molecules. For many of these molecules, property data have not been measured yet and need to be estimated to determine suitability to a particular application. For example, viscosity is a key property in the development of green solvents, fuel additives, and biofuels. This paper proposes the use of modularity as a molecular descriptor combined with functional group counts to estimate molecular properties using neural network models. The modularity of molecules was determined from graph representations using community detection algorithms. The potential for this approach was demonstrated for the modeling of viscosity at 25 °C and applied to biomass-derived molecules. The model performances showed that including modularity contributed to more accurate estimations than viscosity models existing in the literature. Furthermore, modularity on its own can be useful to estimate viscosity for n-alkanes, esters, isoalkanes, aldehydes, aromatics, and cycloalkanes. This was due to the capacity of modularity to capture the structural features of the molecules employed in the data set. As such, modularity exhibited its tremendous potential to be exploited for property estimation, supporting the screening, rational design, and engineering of green chemicals derived from biomass.

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“…All of the abovediscussed methods rely upon the overall approach, whereas the individual equipment approach has not been explored extensively (Hendershot, 2010). Furthermore, individual equipment has also been indicated in the "onion model" of sustainable process design as an important level for the recent trends of sustainable process design (Martinez-Hernandez, 2017). A few methods…”

Section: Introductionmentioning

confidence: 99%

Process equipment common attributes for inherently safer process design at preliminary design stage

Athar

Shariff

Buang

et al. 2019

Process Safety and Environmental Protection

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Trends in sustainable process design—from molecular to global scales

Cited by 21 publications

References 73 publications

Life Cycle Assessment for the Design of Chemical Processes, Products, and Supply Chains

Life Cycle Assessment for the Design of Chemical Processes, Products, and Supply Chains

Molecular Graph Modularity as a Descriptor for Property Estimation—Application to the Viscosity of Biomass-Derived Molecules

Process equipment common attributes for inherently safer process design at preliminary design stage

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