Ionic Liquids for Hydrocarbon/Thiophene Separation: Extensive Analysis of Structure–Property Correlations

Aug 2026

Fuel Desulfurization via Ionic Liquid Extraction: Mechanistic Understanding from PMF Simulations.

Regulatory mandates have imposed strict limits on allowable sulfur content in petroleum fuels to minimize atmospheric pollutants. While conventional desulfurization methods are highly effective at removing simple, reactive sulfur compounds, e.g., thiols and sulfides, they struggle in the removal of refractory sulfur co...

Fuwad M. Kassim, Robert S. Wilson-Kovacs, Orlando Acevedo · Journal of Physical Chemistr... · 0 citations

Conference Aug 2026

Advanced Computational Modeling of CO2 Solubility in Ionic Liquids Using an XAI Methodology

A high-fidelity Quantitative Structure-Property Relationship (QSPR) model is developed, realized through an Artificial Neural Network (ANN) topology, to forecast the degree of CO2 solubility across 14 different IL chemical families and a wide thermodynamic range, relevant for the oil and gas industry.

E. Igbo, A. E. Obot · SPE Nigeria Annual Internati... · 0 citations

Open access Aug 2026

ATOMISTIC-SCALE MODELING OF THE INTERACTION OF A BUTANOIC ACID/THYMOL-BASED DEEP EUTECTIC SOLVENT WITH GLYCEROL

The economic feasibility of biodiesel depends on the proper removal of glycerol, a main byproduct that decreases gasoline quality. Current purification processes can be energy-intensive or produce secondary waste, necessitating the creation of new, efficient solvents. This study uses Density Functional Theory (DFT) at...

B. Akilbekov, A. Amankeldiyeva, Yenglik Amrenova et al. · NNC RK Bulletin · 0 citations

Sep 2026

Thermodynamic and Mechanistic Study of Indole Extraction from Simulated Wash Oil Using Quaternary Ammonium-Based Deep Eutectic Solvents

In this work, three independent single-solute model systems─indole–toluene, naphthalene–toluene, and acenaphthene–toluene─were established to elucidate the component-specific phase-distribution behavior of representative species in simulated wash oil. These simplified systems were designed to isolate the distribution...

Xin-Peng Bi, Qiang Wang, Ding-Kai Hu et al. · Industrial & Engineering... · 0 citations

Open access Sep 2026

Enhancing Solubility Predictions of Plastic Additives in Depolymerization Solvents Using Quantum Chemical Conformer Analysis and COSMO-RS

The success of recycling plastics by means of depolymerization requires the selective purification of regenerated monomers from complex mixtures. This can be assisted by accurate prediction of the phase behavior of large, flexible, and multifunctional additive molecules, which remains a challenge for current thermody...

Amin Shariatmadar Tehrani, Ruben Goeminne, P. Cnudde et al. · ACS Omega · 0 citations

Sep 2026

Experimental investigation and mechanism analysis for the separation of ethyl formate‐ethanol Azeotropic system via liquid–liquid extraction with ionic liquids

Ethyl formate (EF) and Ethanol (EtOH) are essential chemical feedstocks with extensive applications in industrial production, pharmaceuticals, and other critical fields. During production, the formation of an azeotropic mixture of EF and EtOH is inevitable, which is challenging to separate via conventional di...

Ying Xing, Jing-Yi Hou, Qiao-Xin Ye et al. · Journal of Chemical Technolo... · 0 citations