A mixed-integer nonlinear programming (MINLP) formulation for the molecular design
optimization of ionic liquids (ILs) to recuperate ethanol with a purity of 99 mol% or greater …

A mixed‐integer dynamic optimization (MIDO) framework for solvent design in batch
processes is presented. Performance measures reflecting process economics and …

Changes in environmental regulations have often resulted in the need to replace existing
solvents with more environmentally benign substitutes. For example, solvents such as 1, 1 …

The selection of suitable solvents for chemical separation processes has been a challenging
task as substantial amount of time and resources are required. Computer-aided molecular …

The search for improved CO 2 capture solvents can be accelerated by deploying computer-
aided molecular and process design (CAMPD) techniques to explore large molecular and …

Abstract Structure-Odor Relationship (SOR) is the key to the understanding of the
mechanism of odors, which further facilitates the odor prediction and aroma design …

Computer aided molecular design (CAMD) techniques have been implemented to design
molecules or mixtures that satisfy a set of desirable target properties as specified by the …

The need to consider multiple objectives in molecular design, whether based on techno-
economic, environmental or health and safety metrics is increasingly recognized. There is …

We present a molecular clustering approach for the efficient incorporation of solvent design
information into process synthesis in the integrated design of solvent/process systems. The …

Integrated design of green solvents using an optimization-based hierarchical approach is
investigated using a new method for an efficient solvent-design space reduction. Group …