Challenges and opportunities in computer-aided molecular design

Ng, Law Yong; Chong, Fah Keen; Chemmangattuvalappil, Nishanth G.

doi:10.1016/j.compchemeng.2015.03.009

Cited by 106 publications

(57 citation statements)

References 116 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By leveraging the advancements in the field of computer aided molecular design (CAMD), biosynthetic clusters could be designed to make wholly new molecules that do not exist or that could not be easily generated with existing chemical synthesis route (Figure B). Currently, CAMD is thought to perform better from a top‐down perspective (specifying desired properties and producing candidate molecules), but as CAMD improves in bottom‐up predictions, the entire design space of PKSs could conceivably be sampled.…”

Section: Chemical Product Designmentioning

confidence: 99%

Polyketide synthases as a platform for chemical product design

2018

View full text Add to dashboard Cite

To reduce the effects of greenhouse gas emissions on climate change, scientific efforts have sought to develop biofuels and bio‐based commodity chemicals as petrochemical replacements primarily for their environmental benefits. As the biological design space is far greater than chemical synthesis, there has been a drive to leverage this ability to create and replace fine and specialty chemicals. While polyketide synthases have traditionally been studied for their biosynthesis of pharmaceutical chemicals, the unique advantages of engineering polyketide synthases for the production of biofuels, commodity chemicals, and both pharmaceutical and nonpharmaceutical fine and specialty chemicals are discussed. With our increased understanding of polyketide biosynthetic logic, new computational tools for prospective polyketide synthesis pathways for the creation of existing and novel biochemicals are also outlined. © 2018 American Institute of Chemical Engineers AIChE J, 64: 4201–4207, 2018

show abstract

Section: Chemical Product Designmentioning

confidence: 99%

Polyketide synthases as a platform for chemical product design

2018

View full text Add to dashboard Cite

show abstract

“…Conceivably, if more restrictions such as easy preparation, commercial availability, low cost, and so on of ILs are considered, the number of feasible solvents will be further reduced and in some cases even no candidates could retain. This problem represents a major obstacle in the practical application of ILs for separation processes . Nevertheless, it should be noted that most of the previous studies focused on classical two‐ion (i.e., one cation and one anion) ILs only.…”

Section: Introductionmentioning

confidence: 99%

Rational design of double salt ionic liquids as extraction solvents: Separation of thiophene/n‐octane as example

Song

Zhou

et al. 2019

AIChE Journal

View full text Add to dashboard Cite

Although double salt ionic liquids (DSILs) offer significant advantages over classical twoion ionic liquids as separation solvents, relevant studies are still scarce and a systematic DSIL selection method is thus highly desirable. In this contribution, a rational method for designing DSILs as extraction solvents is proposed and exemplified by the thiophene/ n-octane separation. The effects of additional degrees of freedom for DSIL design (i.e., double cations and/or anions and the ion ratio) on the thermodynamic properties are first analyzed by COSMO-RS. Then, a multilevel DSIL design method combining the prediction of infinite dilution thermodynamic properties, the estimation of physical properties, the evaluation of phase equilibrium behavior, and the experimental validation is proposed. By applying this method, [C 2 MIm][OAc] x [NO 3 ] 1-x (x = [0, 1]) and [C 2 MIm] [OAc] x [SCN] 1-x (x = [0.70, 1]) are identified as promising DSIL solvents for the thiophene/ n-octane separation. Correspondingly, the liquid-liquid equilibria of {DSILs + thiophene + n-octane} with the designed DSILs are experimentally studied. K E Y W O R D S COSMO-RS, double salt ionic liquids, liquid-liquid equilibrium, solvent design, thiophene/ n-octane separation 1 | INTRODUCTION During the past decades, ionic liquids (ILs) have sparked significant interest for application in various separation processes due to their overwhelming advantages over conventional organic solvents, such as negligible vapor pressure, broad liquid range, designable and tunable character, and so on. 1-10 However, as known to all, various cationanion combinations can lead to very different physical and thermodynamic properties, making the selection of ILs the most crucial task for the development of IL-based separation processes. 4-10 A large number of experimental and theoretical studies have been reported on the identification of suitable ILs for different separation processes. 7-25 Particularly, several research groups have employed COSMO-based activity coefficient models 12-19 or the UNIFAC-IL model 20-25 to perform computational screening and design of ILs as separation solvents. Because of the predictive character of these thermodynamic models, the separation performance of ILs that have not been experimentally covered can be estimated and thus the identification of suitable solvent candidates in a large range is possible. Despite the progress made, the selection of practically attractive IL for a specific process is still challenging as in many cases very few ILs can satisfy different desirable properties simultaneously. For instance, when screening ILs as extractive desulfurization solvent, Song et al found that only 831 of the initial 36,260 cation-anion combinations meet the thermodynamic property requirements, among which only 15 satisfy the physical property constraints. 16 Conceivably, if more restrictions such as easy preparation, commercial availability, low cost, and so on of ILs are considered, the number of feasible solvents will be further reduced...

show abstract

“…Process design and optimization [10], process integration [11], control [12], molecular design [13][14][15] and integrated process and molecular design [16] are examples of systematic computer-aided methods with applications in diverse process systems.…”

Section: Introductionmentioning

confidence: 99%

Systematic Methods for Working Fluid Selection and the Design, Integration and Control of Organic Rankine Cycles—A Review

2015

View full text Add to dashboard Cite

Efficient power generation from low to medium grade heat is an important challenge to be addressed to ensure a sustainable energy future. Organic Rankine Cycles (ORCs) constitute an important enabling technology and their research and development has emerged as a very active research field over the past decade. Particular focus areas include working fluid selection and cycle design to achieve efficient heat to power conversions for diverse hot fluid streams associated with geothermal, solar or waste heat sources. Recently, a number of approaches have been developed that address the systematic selection of efficient working fluids as well as the design, integration and control of ORCs. This paper presents a review of emerging approaches with a particular emphasis on computer-aided design methods.

show abstract

Challenges and opportunities in computer-aided molecular design

Cited by 106 publications

References 116 publications

Polyketide synthases as a platform for chemical product design

Polyketide synthases as a platform for chemical product design

Rational design of double salt ionic liquids as extraction solvents: Separation of thiophene/n‐octane as example

Systematic Methods for Working Fluid Selection and the Design, Integration and Control of Organic Rankine Cycles—A Review

Contact Info

Product

Resources

About