Combined property clustering and GC+ techniques for process and product design

Simultaneous Process and Material Design for Aprotic N-Heterocyclic Anion Ionic Liquids in Postcombustion CO2 Capture

“…There are many examples of such problems, in which the material is typically a product , or some compound (often a solvent) used in the process. − The result of the material design may be a set of desirable bulk material properties, or may be a set of desirable molecular characteristics or actual molecular structure (computer-aided molecular design). In the latter case, some kind of structure–property relationships must be used, typically a group-contribution (GC) ,− or quantitative structure–property relationship (QSPR) approach, or some other approach such as statistical associating fluid theory (SAFT) or density functional theory (DFT) that incorporates specific molecular characteristics. For example, simultaneous process and material design of physically absorbing ILs for CO 2 capture has been considered by Pereira et al, Oyarzúna et al, and Burger et al using SAFT-based approaches, and by Chong et al using a GC-based approach.…”

Product Design – From Molecules to Formulations to Devices

“…In the first column "common properties", the properties desired for all types of products are listed. Recently, Satyanarayana et al (2009) extended the CAMD approach to polymers, while Chemmangattuvalappil et al (2010) employed a different set of building blocks. The first two types of products (solvent for separation and gasoline blend) perform specific process tasks, while, the last two products (liquid and emulsified formulations) perform specific product function on application site.…”

A novel unambiguous strategy of molecular feature extraction in machine learning assisted predictive models for environmental properties

“…Environmental properties of compounds play a crucial role in many fields such as sustainable chemistry, 1-3 process design, 4,5 environmental remediation and evaluation of chemicals' environmental behaviours. [6][7][8] Environmental benefits drive the development of green solvents, chemical synthesis and molecular design toward eco-friendly technology, [9][10][11] because environmental properties provide valuable information on the absorption, distribution and metabolism of compounds and direct the treatment of organic pollutants which may pose serious threats to humans and wildlife.…”