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

AIChE Journal ◽  
2021 ◽  
Author(s):  
Pantelis Baxevanidis ◽  
Stavros Papadokonstantakis ◽  
Antonis Kokossis ◽  
Effie Marcoulaki
Author(s):  
Pantelis Baxevanidis ◽  
Stavros Papadokonstantakis ◽  
Antonis Kokossis ◽  
Effie Marcoulaki

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.


2008 ◽  
Vol 59 (5) ◽  
Author(s):  
Alexandru Birhala ◽  
Dana Dragoescu ◽  
Mariana Teodorescu

The data available in the literature and our recent data on vapour�liquid equilibrium (VLE), excess Gibbs energy, GE, and excess enthalpy, HE, for the homologous series of cyclopentanone + chloroalkane mixtures are examined in terms of the predictive group contribution models DISQUAC and UNIFAC. In our treatment, we present also how the structural effects and different types of molecular interactions are reflected by the thermodynamic excess properties of the mentioned series mixtures.


2019 ◽  
Vol 23 (16) ◽  
pp. 1778-1788 ◽  
Author(s):  
Gurpreet Kaur ◽  
Arvind Singh ◽  
Kiran Bala ◽  
Mamta Devi ◽  
Anjana Kumari ◽  
...  

A simple, straightforward and efficient method has been developed for the synthesis of (E)-3-(arylimino)indolin-2-one derivatives and (E)-2-((4-methoxyphenyl)imino)- acenaphthylen-1(2H)-one. The synthesis of these biologically-significant scaffolds was achieved from the reactions of various substituted anilines and isatins or acenaphthaquinone, respectively, using commercially available, environmentally benign and naturally occurring organic acids such as mandelic acid or itaconic acid as catalyst in aqueous medium at room temperature. Mild reaction conditions, energy efficiency, good to excellent yields, environmentally benign conditions, easy isolation of products, no need of column chromatographic separation and the reusability of reaction media are some of the significant features of the present protocol.


2019 ◽  
Vol 16 (2) ◽  
pp. 258-275 ◽  
Author(s):  
Navjeet Kaur

Background:A wide variety of biological activities are exhibited by N, O and S containing heterocycles and recently, many reports appeared for the synthesis of these heterocycles. The synthesis of heterocycles with the help of metal and non-metal catalyst has become a highly rewarding and important method in organic synthesis. This review article concentrated on the synthesis of S-heterocylces in the presence of metal and non-metal catalyst. The synthesis of five-membered S-heterocycles is described here.Objective:There is a need for the development of rapid, efficient and versatile strategy for the synthesis of heterocyclic rings. Metal, non-metal and organocatalysis involving methods have gained prominence because traditional conditions have disadvantages such as long reaction times, harsh conditions and limited substrate scope.Conclusion:The metal-, non-metal-, and organocatalyst assisted organic synthesis is a highly dynamic research field. For ßthe chemoselective and efficient synthesis of heterocyclic molecules, this protocol has emerged as a powerful route. Various methodologies in the past few years have been pointed out to pursue more sustainable, efficient and environmentally benign procedures and products. Among these processes, the development of new protocols (catalysis), which avoided the use of toxic reagents, are the focus of intense research.


2019 ◽  
Vol 16 (2) ◽  
pp. 288-293
Author(s):  
Yogesh W. More ◽  
Sunil U. Tekale ◽  
Nitishkumar S. Kaminwar ◽  
László Kótai ◽  
Tibor Pasinszki ◽  
...  

Aim and Objective: The present study was performed with the aim to develop an efficient and environmentally benign protocol for the synthesis of biologically siginifcant 3, 4-dihydropyrano[c]chromenes using a new catalytic material. The protocol involves the use of a reusable, environment friendly materials and solvents with operational simplicity. Materials and Methods: Carbon microsphere supported copper nanoparticles (Cu-NP/C) prepared from loaded cation exchange resin were synthesized, characterized with well versed analytical techniques such as XRD, SEM and Raman spectroscopy and the synthesized material was used as a catalyst for the environmentally benign synthesis of 3,4-dihydropyrano[c]chromenes. Results: The formation of carbon microsphere supported copper nanoparticles (Cu-NP/C) prepared from loaded cation exchange resin was confirmed by XRD, SEM and Raman spectroscopy which was employed as a heterogeneous material for the synthesis of 3,4-dihydropyrano[c]chromenes. The products formed were characterized by the analysis of spectroscopic data - NMR, IR and mass. The safe catalytic system offers several advantages including operational simplicity, environmental friendliness, high yield, and reusability of catalyst and green chemical transformation. Conclusion: Herein we report an easy and efficient protocol for the one-pot synthesis of dihydropyrano[ c]chromenes using environmentally benign MCR approach in ethanol as the green solvent. The method developed herein constitutes a valuable addition to the existing methods for the synthesis of titled compounds.


2016 ◽  
Vol 9 (1) ◽  
pp. 76-84 ◽  
Author(s):  
Mohamed Mahmoud Nasef ◽  
Masoumeh Zakeri ◽  
Jahanbakhsh Asadi ◽  
Ebrahim Abouzari-Lotf ◽  
Arshad Ahmad ◽  
...  

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