A Review on Solubility Studies of Industrially Important Compounds in Supercritical CO2 Aditya Sinha, Anand Bharti, Pradip Munshi Chemistryselect, 2025 Supercritical carbon dioxide (scCO 2 ) has proven to be a green and benign solvent for industrial applications in various domains including material processing, pharmaceutical, petrochemical, food, and agriculture because of its tunable solubility property. Till date, extensive research has been carried out generating solubility data, phase equilibria study, model equations, and measurement techniques which are important for industrial process development. But literature lacks a consolidated report having all these studies together at one place which is helpful to users to explore further. The present review summarizes the solubilities of important pharmaceutical compounds, namely fine chemicals, biological compounds, inorganic compounds, metal complexes and catalysts, their measurement techniques and correlation of solubility data with theoretical models. Collection of 254 molecules with aforementioned studies in addition to the list of 17 industries running worldwide using scCO 2 provide a clear foresight to the industrial usefulness of scCO 2 as green solvent. The review projects the future research prospects, mitigating the gaps of solubility data and theoretical studies needed for scCO 2 to be more applicable to reaction chemistry for the industrial practices.
Molecular simulation insights into glycerol extraction from biodiesel using deep eutectic solvents Neha, A Bharti, P Padmanabhan Journal of Molecular Modeling 32, 162 , 2026 2026
Rational design of hydrophobic eutectic solvents for selective 1,3-propanediol extraction: Insights from COSMO-RS and molecular simulations R Akshat, S Hait, U Mahanta, A Bharti, P Padmanabhan Chemical Engineering Science 331, 123909 , 2026 2026
Mass transfer driven electro-oxidation of polyethylene terephthalate microplastics using a rotating parallel electrode system PG Gangadharan, A Bharti, A Deb, A Mondal Polymer Degradation and Stability 247, 111990 , 2026 2026
An integrated experimental and computational investigation into CO2 capture using Thymol derived deep eutectic solvents S Hait, R Akshat, A Bharti, U Mahanta Journal of Environmental Chemical Engineering, 120520 , 2025 2025 Citations: 1
Enhancing the degradation of polystyrene and polyethylene terephthalate microplastics in water using electrochemical treatment at neutral pH. GP Gokul, A Bharti, S Sengupta, A Mondal 2025
Enhancing the degradation of polystyrene and polyethylene terephthalate microplastics in water using electrochemical treatment at neutral pH G Gangadharan P, A Bharti, S Sengupta, A Mondal Journal of Environmental Management 394, 127401 , 2025 2025 Citations: 5
Molecular dynamics insights into the selective extraction of 1,3-propanediol from fermentation broth using eutectic solvent R Akshat, K Kumari, A Bharti, P Padmanabhan Journal of Molecular Liquids 437 (Part B), 128460 , 2025 2025
A Review on Solubility Studies of Industrially Important Compounds in Supercritical CO2 A Sinha, A Bharti, P Munshi Chemistry Select 10 (38) , 2025 2025 Citations: 2
In-silico investigation of acetic acid extraction from aqueous solution using hydrophobic ionic liquids: A molecular dynamics simulation and COSMO-SAC approach K Kumari, R Akshat, A Bharti, P Padmanabhan Molecular Simulation 51 (13), 878–897 , 2025 2025
Molecular Dynamics Simulation study on the selective extraction of 1,3 propanediol from fermentation broth using imidazolium-based hydrophobic ionic liquids R Akshat, A Bharti, P Padmanabhan Fluid Phase Equilibria 599, 114530 , 2025 2025 Citations: 2
Chemical Upcycling of Waste Polyethylene Terephthalate via Cosolvent-Assisted Alkaline Hydrolysis G Kumar, A Bharti Journal of the Mexican Chemical Society 69 (3), 555-570 , 2025 2025
Exploring the degradation of polyethylene terephthalate microplastics from water and synthetic marine water by the electrochemical method PG Gangadharan, A Bharti, A Mondal Journal of Water Process Engineering 76, 108101 , 2025 2025 Citations: 13
1, 3-Propanediol extraction from aqueous phase using hydrophobic eutectic solvents: Insights from experiments and molecular dynamics simulations R Akshat, A Bharti, P Padmanabhan Journal of Molecular Liquids 423, 127026 , 2025 2025 Citations: 6
Electrochemical degradation strategies for polystyrene microplastic: Current trends and future prospects G Gangadharan P, A Bharti, A Mondal Polymer Degradation and Stability 238, 111351 , 2025 2025 Citations: 22
Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1, 3-propanediol extraction with imidazolium-based ionic liquids R Akshat, A Bharti, P Padmanabhan Journal of Molecular Modeling 30 (6), 164 , 2024 2024 Citations: 9
Energy and Environmental Metrics-Based Comparison of Ionic Liquids/Deep Eutectic Solvents-Assisted Chemical Recycling of Waste Poly (ethylene terephthalate) G Kumar, K Kumar, A Bharti Industrial & Engineering Chemistry Research 63 (14), 6024–6046 , 2024 2024 Citations: 18
Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents G Kumar, K Kumar, A Bharti Journal of Solution Chemistry , 2024 2024 Citations: 4
Choline based deep eutectic solvent for denitrogenation of liquid fuel: A molecular dynamics study K Kumar, A Bharti, A Kumar, SK Ghosh, A Kumar Journal of Molecular Liquids 382, 121862 , 2023 2023 Citations: 9
Solubility of Gases in Choline Chloride-Based Deep Eutectic Solvents from Molecular Dynamics Simulation K Kumar, S Keshri, A Bharti, S Kumar, S Mogurampelly Industrial & Engineering Chemistry Research 61 (13), 4659–4671 , 2022 2022 Citations: 20
Liquid-liquid equilibria and alcohol valorization in aqueous alcoholic systems using hydrophobic eutectic solvents (Book Chapter) R Verma, A Bharti, PK Naik, T Banerjee Current Developments in Biotechnology and Bioengineering, 205-222 , 2022 2022
MOST CITED SCHOLAR PUBLICATIONS
Reactive force field simulation studies on the combustion behavior of n-octanol A Bharti, T Banerjee Fuel Processing Technology 152, 132-139 , 2016 2016 Citations: 58
Enhancement of bio-oil derived chemicals in aqueous phase using ionic liquids: Experimental and COSMO-SAC predictions using a modified hydrogen bonding expression TB Anand Bharti Fluid Phase Equilibria 400, 27-37 , 2015 2015 Citations: 39
Phase equilibria in ionic liquid facilitated liquid-liquid extractions (Book) A Bharti, D Kundu, D Rabari, T Banerjee CRC Press , 2017 2017 Citations: 34
Liquid-liquid extraction, COSMO-SAC predictions and process flow sheeting of 1-butanol enhancement using mesitylene and oleyl alcohol R Verma, P Dehury, A Bharti, T Banerjee Journal of Molecular Liquids 265, 824-839 , 2018 2018 Citations: 31
Electrochemical degradation strategies for polystyrene microplastic: Current trends and future prospects G Gangadharan P, A Bharti, A Mondal Polymer Degradation and Stability 238, 111351 , 2025 2025 Citations: 22
Liquid-liquid equilibria and COSMO-SAC modeling of organic solvent/ionic liquid-hydroxyacetone-water mixtures A Bharti, R Verma, S Namdeo, A Malviya, T Banerjee, SI Sandler Fluid Phase Equilibria 462, 73-84 , 2018 2018 Citations: 21
Solubility of Gases in Choline Chloride-Based Deep Eutectic Solvents from Molecular Dynamics Simulation K Kumar, S Keshri, A Bharti, S Kumar, S Mogurampelly Industrial & Engineering Chemistry Research 61 (13), 4659–4671 , 2022 2022 Citations: 20
Energy and Environmental Metrics-Based Comparison of Ionic Liquids/Deep Eutectic Solvents-Assisted Chemical Recycling of Waste Poly (ethylene terephthalate) G Kumar, K Kumar, A Bharti Industrial & Engineering Chemistry Research 63 (14), 6024–6046 , 2024 2024 Citations: 18
Exploring the degradation of polyethylene terephthalate microplastics from water and synthetic marine water by the electrochemical method PG Gangadharan, A Bharti, A Mondal Journal of Water Process Engineering 76, 108101 , 2025 2025 Citations: 13
Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study K Kishant, A Bharti, S Mogurampelly Journal of Molecular Modeling 28 (30), doi.org/10.1007/s00894-021-05017-3 , 2022 2022 Citations: 11
Applicability of Cuckoo Search Algorithm for the Prediction of Multicomponent Liquid–Liquid Equilibria for Imidazolium and Phosphonium Based Ionic Liquids A Bharti, Prerna, T Banerjee Industrial & Engineering Chemistry Research 54 (49), 12393-12407 , 2015 2015 Citations: 11
Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1, 3-propanediol extraction with imidazolium-based ionic liquids R Akshat, A Bharti, P Padmanabhan Journal of Molecular Modeling 30 (6), 164 , 2024 2024 Citations: 9
Choline based deep eutectic solvent for denitrogenation of liquid fuel: A molecular dynamics study K Kumar, A Bharti, A Kumar, SK Ghosh, A Kumar Journal of Molecular Liquids 382, 121862 , 2023 2023 Citations: 9
Molecular insight into the structure and dynamics of LiTf 2 N/deep eutectic solvent: an electrolyte for Li-ion batteries K Kumar, A Bharti, R Kumar Molecular Simulation 47 (18), 1477-1492 , 2021 2021 Citations: 8
1, 3-Propanediol extraction from aqueous phase using hydrophobic eutectic solvents: Insights from experiments and molecular dynamics simulations R Akshat, A Bharti, P Padmanabhan Journal of Molecular Liquids 423, 127026 , 2025 2025 Citations: 6
Enhancing the degradation of polystyrene and polyethylene terephthalate microplastics in water using electrochemical treatment at neutral pH G Gangadharan P, A Bharti, S Sengupta, A Mondal Journal of Environmental Management 394, 127401 , 2025 2025 Citations: 5
Solubility prediction of bio-oil derived chemicals in aqueous media by Localized Molecular Orbital-Energy Decomposition Analysis (LMO-EDA) and COSMO-RS predictions A Bharti, T Banerjee Computational and Theoretical Chemistry 1067, 48-59 , 2015 2015 Citations: 5
Quantum Chemistry-Based Approach for Density Prediction of non-ionic Hydrophobic Eutectic Solvents G Kumar, K Kumar, A Bharti Journal of Solution Chemistry , 2024 2024 Citations: 4
A Review on Solubility Studies of Industrially Important Compounds in Supercritical CO2 A Sinha, A Bharti, P Munshi Chemistry Select 10 (38) , 2025 2025 Citations: 2
Molecular Dynamics Simulation study on the selective extraction of 1,3 propanediol from fermentation broth using imidazolium-based hydrophobic ionic liquids R Akshat, A Bharti, P Padmanabhan Fluid Phase Equilibria 599, 114530 , 2025 2025 Citations: 2