A computer-aided molecular design framework for crystallization solvent design

2006 ◽  
Vol 61 (4) ◽  
pp. 1247-1260 ◽  
Author(s):  
Arunprakash T. Karunanithi ◽  
Luke E.K. Achenie ◽  
Rafiqul Gani
Keyword(s):  
Molecular Design ◽  
Design Framework ◽  
Computer Aided ◽  
Solvent Design

Alternative Solvent Design for Oil Extraction from Palm Pressed Fibre via Computer-Aided Molecular Design

2018 ◽  
pp. 33-55
Author(s):  
Jecksin Ooi ◽  
Michael Angelo B. Promentilla ◽  
Raymond R. Tan ◽  
Denny K. S. Ng ◽  
Nishanth G. Chemmangattuvalappil
Keyword(s):  
Molecular Design ◽  
Oil Extraction ◽  
Computer Aided ◽  
Solvent Design ◽  
Palm Pressed Fibre

scholarly journals A systematic molecular design framework for an environmentally benign solvent recovery process

2019 ◽  
Vol 268 ◽  
pp. 02001
Author(s):  
Jecksin Ooi ◽  
Denny K. S. Ng ◽  
Nishanth Chemmangattuvalappil
Keyword(s):  
Environmental Impact ◽  
Molecular Design ◽  
Recovery Process ◽  
Solvent Recovery ◽  
Design Framework ◽  
Analytic Hierarchy ◽  
Whole Process ◽  
Weighted Sum Method ◽  
Solvent Design ◽  
Hierarchy Process

Computer Aided Molecular Design (CAMD) techniques have been extensively applied to design solvents for different applications. Most of the CAMD problems only aim at generating solvents that meet the predefined functionality. Nevertheless, it is important to consider the effect of solvent on the safety, health and environmental impacts during the recovery process. This paper presents a single stage CAMD framework that simultaneously quantifies the environmental impact of the solvent recovery process. The environmental impact of the process can be estimated through IChemE Sustainability Metrics. Besides, molecular properties that have an impact on the quantitative evaluation of the environmental impact of solvent recovery process are included in this framework. Weighted sum method coupled with Fuzzy Analytic Hierarchy Process (FAHP) weighting approach is employed to solve the multi-objective molecular design framework. A case study on solvent design for residual oil extraction from palm pressed fiber is presented to illustrate the proposed framework. In this work, only energy balance around multistage evaporator is incorporated into CAMD formulation as energy required to recover the solvent contributes to the largest portion of the whole process. The results show that the designed solvents simultaneously possess target functionalities and reduce the environmental impact of solvent recovery process.

scholarly journals Integrating Safety and Health Indexes in Computer-Aided Molecular Design Under Property Prediction Uncertainty

2017 ◽  
Vol 78 (1) ◽  
Author(s):  
Joon Yoon Ten ◽  
Lik Yin Ng ◽  
Mimi H. Hassim ◽  
Denny Ng K.S ◽  
Nishanth G. Chemmangattuvalappil
Keyword(s):  
Prediction Models ◽  
Molecular Design ◽  
Design Stage ◽  
Prediction Methods ◽  
Property Prediction ◽  
Safety And Health ◽  
Computer Aided ◽  
Solvent Design ◽  
Hazard Level

Computer-Aided Molecular Design (CAMD) is a powerful tool for designing promising molecules with the targeted properties. Besides properties, the safety and health aspects must also be considered during design stage to ensure the synthesized molecules do not cause much harm. The molecules are assessed by several safety and health parameters, which are measured using physicochemical properties that can be estimated via property prediction methods. Each parameter/sub-index is allocated with a penalty score based on the property to represent the hazard level of molecules. However, uncertainty in the prediction models can adversely affect the accuracy of scores. The main highlight of this paper is to manage the effect of uncertainty on the safety and health sub-indexes, by improving the scores at the uncertain region for enhanced measurement of molecular hazards. A case study on solvent design for carotenoids extraction from Palm Pressed Fiber (PPF) has been considered with the proposed methodology.

Managing Uncertainty on the Integration of Safety and Health Indexes in Computer-Aided Molecular Design

2017 ◽  
Vol 56 (37) ◽  
pp. 10413-10427 ◽  
Author(s):  
Joon Yoon Ten ◽  
Lik Yin Ng ◽  
Mimi H. Hassim ◽  
Denny K. S. Ng ◽  
Nishanth G. Chemmangattuvalappil
Keyword(s):  
Molecular Design ◽  
Safety And Health ◽  
Computer Aided
Sign in / Sign up

Export Citation Format

Share Document