COSMO-RS Based Prediction for Alpha-Linolenic Acid (ALA) Extraction from Microalgae Biomass Using Room Temperature...

Area of Science:

• Biomass processing
• Green chemistry
• Computational chemistry

Background:

• Omega-3 polyunsaturated fatty acids (PUFA) are essential nutrients with significant health benefits.
• Traditional solvents for biomass lipid extraction present environmental and efficiency challenges.
• Ionic liquids (ILs) offer a promising alternative due to their tunable properties.

Purpose of the Study:

• To predict the extraction capacity of various ionic liquids (ILs) for biomass lipid extraction using computational methods.
• To identify optimal cation-anion combinations in ILs for efficient extraction of omega-3 PUFAs.
• To validate computational predictions with experimental results.

Main Methods:

• Utilized the conductive screening model for real solvents (COSMO-RS) to estimate capacity values at infinite dilution for 352 IL combinations.
• Screened ILs based on cation/anion structures for solid-liquid extraction efficiency.
• Experimentally validated the predictive capability of COSMO-RS using selected ILs for alpha-linolenic acid (ALA) extraction from microalgae.

Main Results:

• ILs' extraction capacity is highly dependent on both cation and anion selection.
• Short alkyl chain cations combined with inorganic anions (sulfate, chloride, bromide) demonstrated superior extraction efficiency.
• Ethyl-based cations with propanoate anions showed extraordinary extraction capacity.
• [EMIM][Cl], [TMAm][Cl], and [EMPyrro][Br] were identified as effective ILs.

Conclusions:

• COSMO-RS is a valuable tool for predicting IL performance in biomass lipid extraction, reducing the need for extensive experimental screening.
• Optimized IL selection, particularly those with short alkyl chain cations and inorganic anions, can significantly enhance omega-3 PUFA extraction efficiency.
• The study validates the computational approach for guiding the development of novel ILs for sustainable lipid extraction processes.