Computer-Aided Molecular Design of Ionic Liquids as Advanced Process Media: A Review from Fundamentals to Applications

Z Song, J Chen, J Cheng, G Chen, Z Qi - Chemical Reviews, 2023 - ACS Publications
The unique physicochemical properties, flexible structural tunability, and giant chemical
space of ionic liquids (ILs) provide them a great opportunity to match different target …

Computer-aided molecular design of ionic liquids: an overview

DC Weis, DR MacFarlane - Australian Journal of Chemistry, 2012 - CSIRO Publishing
Computer-aided molecular design (CAMD) is a technique that helps select potential target
molecules that will have desired properties before synthesis and testing in the laboratory …

Computer‐aided design of tailor‐made ionic liquids

AT Karunanithi, A Mehrkesh - AIChE Journal, 2013 - Wiley Online Library
Ionic liquids (IL), with their negligible vapor pressure, have the potential to replace volatile
organic solvents in several processes. They also exhibit other unique characteristics, such …

Challenges and opportunities in computer-aided molecular design

LY Ng, FK Chong… - Computers & Chemical …, 2015 - Elsevier
In this paper, the significant development, current challenges and future opportunities in the
field of chemical product design using computer-aided molecular design (CAMD) tools are …

Design of ionic liquids via computational molecular design

SE McLeese, JC Eslick, NJ Hoffmann, AM Scurto… - Computers & chemical …, 2010 - Elsevier
Computational molecular design (CMD) is a methodology which applies optimization
techniques to develop novel lead compounds for a variety of applications. In this work, a …

Multivariate characterization, modeling, and design of ionic liquid molecules

S Hada, RH Herring III, SE Davis, MR Eden - Computers & Chemical …, 2015 - Elsevier
Ionic liquids that have tailored structures with an array of unique functional properties can
have important applications in areas such as CO 2 capture and sequestration, sulfur …

Toward the proactive design of sustainable chemicals: Ionic liquids as a prime example

S Beil, M Markiewicz, CS Pereira, P Stepnowski… - Chemical …, 2021 - ACS Publications
The tailorable and often unique properties of ionic liquids (ILs) drive their implementation
into a broad variety of seminal technologies. The modular design of ILs allows in this context …

A systematic approach to design task-specific ionic liquids and their optimal operating conditions

FK Chong, DCY Foo, FT Eljack, M Atilhan… - … Systems Design & …, 2016 - pubs.rsc.org
Carbon capture and storage (CCS) has gained great interest in recent years as a potential
technology to mitigate industrial carbon dioxide (CO2) emissions. Ionic liquids (ILs) were …

Structural features of ionic liquids: consequences for material preparation and organic reactivity

CC Weber, AF Masters, T Maschmeyer - Green chemistry, 2013 - pubs.rsc.org
Ionic liquids have been proposed as functional replacements for harmful and hazardous
volatile organic solvents. However, limiting their use in this way does not fully explore the …

Ionic liquids and relative process design

S Zhang, X Lu, Y Zhang, Q Zhou, J Sun, L Han, G Yue… - 2008 - Springer
Ionic liquids have gained increasing attention in recent years due to their significant
advantages, not only as alternative solvents but also as new materials and catalysts. Until …