Experimental and predictive analysis of deep eutectic solvent gel membranes for efficient CO2 separation Remya Ranjith, Bharti Saini, Swapnil Dharaskar, Tushar Patil, Grishma Pindolia, Satyam Shinde, Rama Rao Karri Scientific Reports, 2025 The capture of Carbon Dioxide (CO2) is very relevant nowadays as global warming hits its peak. The separation of CO2 using membranes has received wide recognition by researchers because of its energy efficiency. Various Ionic Liquid supported membranes have been proven effective in this regard; however, their higher cost and toxicity are limitations, which opens possibilities for Deep Eutectic Solvents (DES). This work explains how DES gel membrane fabrication separates CO2 from CO2/CH4 mixtures. DES, composed of choline chloride and glycerol, is mixed with Pebax1657 polymer, and Polyvinylidene fluoride sheets are used as supports for casting. Fourier transform infrared spectroscopy has been used to confirm the synthesis of DES. X-ray Diffraction and Scanning Electron Microscopy analysis were used to analyse the membrane structure and cross-section. The physicochemical properties of DES are measured at a temperature range from 293.15 to 343.15 K. Pure and mixed gas permeabilities of CO2 and CH4 with increased pressure have been calculated. The highest permeability values obtained for pure and mixed gas CO2 were 138.98 Barrer and 93.17 Barrer, respectively. Density Functional Theory (DFT) is also applied to predict the interaction energy between DES and gas molecules. The efficacy of the DES-gel membrane was evaluated against other DES-supported liquid Membranes, revealing that DES may serve as a viable substitute for hazardous and costly ionic liquids.
An Integrated DFT and Experimental Approach to Investigate the Structural, Electronic, and Spectroscopic Properties of Nobiletin and Its Derivatives Vaishnavi A. Khalas, Satyam Shinde, Prahlad Baruah Journal of Physical Chemistry A, 2025 Nobiletin, a polymethoxylated flavonoid with known antioxidant, anti-inflammatory, and anticancer potentials, is investigated, along with three derivatives, using an integrated experimental and computational approach. Density Functional Theory (DFT) is employed to evaluate the structural, electronic, and vibrational spectroscopic properties. To determine the most suitable computational conditions, we compared three functionals─B3LYP, M06-2X, and PBE0 using basis sets 6-31++G(d,p), def2-TZVP, and cc-PVDZ. The B3LYP/6-31++G(d,p) level was identified as the most reliable in terms of accuracy and computational efficiency and was subsequently used in combination with experimental infrared and Raman spectroscopic analyses. Vibrational mode assignments are carried out using the Potential Energy Distribution analysis, and theoretical spectra are validated against experimental results. Solvent effects in water and dimethyl sulfoxide are examined by using the Integral Equation Formalism Polarizable Continuum Model to assess the environmental influences on molecular properties. Frontier molecular orbital analysis suggests that the demethylated derivatives exhibit enhanced electronic behavior, including increased electron affinity, ionization, and electronegativity, indicating greater potential for molecular interaction. Potential (MESP) mapping identifies C═O and hydroxyl-substituted regions as key reactive sites susceptible to nucleophilic and electrophilic attack, respectively. Furthermore, a DFT guided derivatization scheme is proposed to generate NM1-NM3 from the parent compound with intermediate states evaluated through Gibbs free energy calculations to confirm thermodynamic feasibility. The findings offer comprehensive insights into the physicochemical behavior of Nobiletin and its derivatives and support their potential utility in anticancer drug development and biophysical research.
Thermodynamical and Optical Properties of Atmospheric Prenucleation Cluster Containing Sea Salt, Water, and Sulfuric Acid: A Density Functional Theory Study Dhyani Vadgama, Rohit Srivastava, Satyam Shinde IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing, 2025 Sea salts are one of the natural aerosols that are abundantly found in the atmosphere. Their interactions with other atmospheric molecules, particularly H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>O and H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>SO<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub>, are important, as they can alter the chemical compositions of the atmosphere, impacting nucleation processes and aerosol growth. A comprehensive quantum-chemical study has been performed to analyse the structural stability and thermodynamics using M06-2X/6-311++G(3df,3pd) and optical characteristics with M06-2X and ωB97XD. NaCl and MgCl<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> are treated with basis set 6-311++G(3df,3pd) and aug-cc-pVTZ, while KCl is treated with def2-TZVPP. Among these, ωB97X-D/6-311++G(3df,3pd) demonstrate the best performance. A thermodynamic study reveals that these clusters have the potential to form stable clusters in the atmosphere. Analysis of cluster growth with H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>O and H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>SO<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> molecules suggests that the successive cluster formation is thermodynamically favourable at standard conditions. It is inferred from optical properties that a H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>SO<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> molecule increases the Rayleigh scattering intensities more (∼200%) compared to the H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>O molecule (∼48%). This indicates that the more H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>SO<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub> molecules in clusters, the higher contributions to the extinction properties and an enhanced cooling effect of aerosols by reflecting more sunlight to space. The anisotropy and depolarisation calculation suggests H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>O-rich clusters have a similar trend between these parameters, and H<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub>SO<sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</sub>-rich clusters do not show such a trend. By linking the molecular-scale properties of scattering to large-scale radiative effects, it can improve the representation of aerosols in climate models, ultimately reducing uncertainties in climate predictions.
Computational Study of the Formation of Atmospheric Aerosol Precursors Under Ambient Conditions: A Case Study of the Interaction Between Sea Salt, Water, and Sulfuric Acid Molecules Dhyani Vadgama, Rohit Srivastava, Satyam Shinde International Journal of Quantum Chemistry, 2024 Cluster formation has significant implications in atmospheric science and environmental chemistry. These clusters are characterized by complex interactions between their constituents, which influence their structure, stability, and growth. Experimental investigations are difficult for the initial stages of prenucleation cluster formation, which leads to larger aerosols. To understand the formation of clusters, the interactions between sea salts (NaCl, KCl, and MgCl2), water, and sulfuric acid molecules have been investigated. Each step has been comprehensively examined and thermodynamic parameters have been computed using DLPNO‐CCSD(T)/CBS//M06‐2X/6‐311++G(3df,3pd) to find the stabilities of the molecular complexes. Among all complexes, the binding energies of cluster (SS)1(W)1(SA)3 are found to be the lowest due to the formation of HCl, hydrogen bonding, and weak van der Waal forces. Sea salts have shown a more favorable interaction with H2SO4 compared to H2O molecules. The addition of H2SO4 increases the reactivity of the cluster (SS)1(W)n, while the addition of H2O molecules reduces the reactivity of the cluster (SS)1(SA)n. However, further addition of H2SO4 or H2O to the existing cluster (SS)1(W)n(SA)n increases the free energy of formation. Furthermore, the influence of temperature was also investigated, suggesting that complex formation is slightly more favorable at lower temperatures than at higher temperatures. The negative values of thermodynamic parameters indicate, that these complexes are spontaneous and exothermic over the colder regions.
Specific heat capacity and lattice thermal conductivity of Aluminum based phase change materials AlSi and AlGe: A Quantum Mechanical Calculation International Conference on Thermal Engineering, 2019
Integrated gravity forward and inversion modeling for subsurface characterization in conductive zones of Gujarat, India KP Dalsania, A Sircar, S Shinde Acta Geodaetica et Geophysica, 1-19 , 2026 2026
Development & Performance Evaluation of Deep Eutectic Solvent Membranes for CO2/CH4 Gas Seperation: Experimental And Theoretical Insights R Ranjith, S Dharaskar, B Saini, S Tank, M Bandyopadhyay, G Pindolia, ... Journal of Environmental Chemical Engineering, 120345 , 2025 2025
An Integrated DFT and Experimental Approach to Investigate the Structural, Electronic, and Spectroscopic Properties of Nobiletin and Its Derivatives VA Khalas, S Shinde, P Baruah The Journal of Physical Chemistry A 129 (41), 9548-9558 , 2025 2025
Thermodynamical and Optical Properties of Atmospheric pre-nucleation Cluster Containing Sea Salt, Water and Sulfuric Acid: A Density Functional Theory Study D Vadgama, R Srivastava, S Shinde IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing , 2025 2025 Citations: 1
Experimental and predictive analysis of deep eutectic solvent gel membranes for efficient CO 2 separation R Ranjith, B Saini, S Dharaskar, T Patil, G Pindolia, S Shinde, RR Karri Scientific Reports 15 (1), 29677 , 2025 2025 Citations: 1
Investigation of structural, electronic and toxicity profiles of pyrene, benzo [e] pyrene, and their ozonolysis products by using computational methods D Vadgama, H Shah, S Shinde, R Srivastava Journal of Molecular Modeling 31 (7), 198 , 2025 2025 Citations: 1
Tailoring CO 2 /CH 4 Separation Efficiency with [THTDP][Cl]/Pebax-1657 Supported Ionic Liquid Membranes: Design, Characterization, and Theoretical Insights T Patil, S Patel, MK Sinha, S Dharaskar, J Pandya, S Shinde, M Sillanpaa, ... Topics in Catalysis 68 (3), 290-306 , 2025 2025 Citations: 3
Computational study of the formation of atmospheric aerosol precursors under ambient conditions: a case study of the interaction between sea salt, water, and sulfuric acid … D Vadgama, R Srivastava, S Shinde International Journal of Quantum Chemistry 124 (20), e27489 , 2024 2024 Citations: 2
Prediction of Efficiency for KSnI 3 Perovskite Solar Cells Using Supervised Machine Learning Algorithms G Pindolia, SM Shinde Journal of Electronic Materials 53 (6), 3268-3275 , 2024 2024 Citations: 20
Comparative study of alkali (Li, Rb and Cs) halide doped KDP single crystals MB Solanki, S Shinde, T Akhani, BB Parekh Journal of Materials Science: Materials in Electronics 35 (8), 558 , 2024 2024 Citations: 11
A study of theoretical mechanism on wastewater components of paper industry with process generated radicals in gaseous and aqueous phase D Vadgama, R Srivastava, S Shinde Materials Today: Proceedings , 2024 2024
Unleaded all-inorganic KSnI3 perovskite solar cell: a computational study G Pindolia, SM Shinde Optik 295, 171470 , 2023 2023 Citations: 25
Potassium tin mixed iodide-bromide KSn (I1-xBrx) 3 [x= 0.25, 0.5, 0.75, 1] perovskites for solar cell absorbers: a computational study G Pindolia, SM Shinde Materials Science and Engineering: B 297, 116795 , 2023 2023 Citations: 16
P3CPenT as an organic hole transport layer for perovskite solar cells G Pindolia, S Shinde, PK Jha International Journal of Quantum Chemistry 123 (18), e27149 , 2023 2023 Citations: 12
Effect of organic charge transport layers on unleaded KSnI3 based perovskite solar cell G Pindolia, SM Shinde Results in Optics 12, 100469 , 2023 2023 Citations: 30
Study on water and gas permeation characteristics with ZIF-8 mixed matrix membranes A Gawali, S Gawali, SS Jampa, MK Sinha, J Pandya, S Shinde, S Khuntia AQUA—Water Infrastructure, Ecosystems and Society 72 (7), 1097-1114 , 2023 2023 Citations: 8
Effect of phthalocyanine-based charge transport layers on unleaded KSnI 3 perovskite solar cell G Pindolia, SM Shinde Physica Scripta 98 (6), 065520 , 2023 2023 Citations: 27
Impact of viscosity of liquid on nanoparticles synthesized by laser ablation in liquid: An experimental and theoretical investigation K Mehta, S Soumyashree, J Pandya, P Singh, RK Kushawaha, P Kumar, ... Applied Physics A 129 (5), 388 , 2023 2023 Citations: 13
Void of lead and non-carcinogenic germanium based RbGeI 3 PSC using organic charge transport layers: towards a clean and green future G Pindolia, SM Shinde, PK Jha Journal of Materials Science: Materials in Electronics 34 (9), 804 , 2023 2023 Citations: 24
Efficient CO2/CH4 separation using [Bmim][Ac]/Pebax-1657 supported ionic liquid membranes and its prediction by density functional theory T Patil, S Dharaskar, M kumar Sinha, J Pandya, S Shinde, ... International Journal of Greenhouse Gas Control 124, 103856 , 2023 2023 Citations: 23
MOST CITED SCHOLAR PUBLICATIONS
Optimization of an inorganic lead free RbGeI3 based perovskite solar cell by SCAPS-1D simulation G Pindolia, SM Shinde, PK Jha Solar Energy 236, 802-821 , 2022 2022 Citations: 358
Non-leaded, KSnI3 based perovskite solar cell: A DFT study along with SCAPS simulation G Pindolia, SM Shinde, PK Jha Materials Chemistry and Physics 297, 127426 , 2023 2023 Citations: 106
Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study PD Patel, SB Pillai, SM Shinde, SD Gupta, PK Jha Physica B: Condensed Matter 550, 376-382 , 2018 2018 Citations: 59
Strain and layer modulated electronic and optical properties of low dimensional perovskite methylammonium lead iodide: Implications to solar cells NN Som, P Sampath, SD Dabhi, V Mankad, S Shinde, MLC Attygalle, ... Solar Energy 173, 1315-1322 , 2018 2018 Citations: 54
The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler … PD Patel, S Shinde, SD Gupta, SD Dabhi, PK Jha Computational Condensed Matter 15, 61-68 , 2018 2018 Citations: 54
Recent trends in MXene/Metal chalcogenides for electro-/photocatalytic hydrogen evolution reactions K Mistry, R Lakhani, B Tripathi, S Shinde, P Chandra International Journal of Hydrogen Energy 47 (99), 41711-41732 , 2022 2022 Citations: 49
Investigation of Full-Heusler compound Mn2MgGe for magnetism, spintronics and thermoelectric applications: DFT study PD Patel, JB Pandya, SM Shinde, SD Gupta, S Narayan, PK Jha Computational Condensed Matter 23, e00472 , 2020 2020 Citations: 43
Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell G Pindolia, J Pandya, S Shinde, PK Jha International Journal of Energy Research 46 (11), 15127-15142 , 2022 2022 Citations: 42
A promising thermoelectric response of fully compensated ferrimagnetic spin gapless semiconducting Heusler alloy Zr 2 MnAl at high temperature: DFT study PD Patel, SM Shinde, SD Gupta, PK Jha Materials Research Express 6 (7), 076307 , 2019 2019 Citations: 32
Effect of organic charge transport layers on unleaded KSnI3 based perovskite solar cell G Pindolia, SM Shinde Results in Optics 12, 100469 , 2023 2023 Citations: 30
Investigation of Structural and Elastic Stability, Electronic, Magnetic, Thermoelectric, Lattice-Dynamical and Thermodynamical Properties of Spin Gapless Semiconducting Heusler … PD Patel, S Shinde, SD Gupta, PK Jha Journal of Electronic Materials 48 (3), 1634-1642 , 2019 2019 Citations: 28
Effect of phthalocyanine-based charge transport layers on unleaded KSnI 3 perovskite solar cell G Pindolia, SM Shinde Physica Scripta 98 (6), 065520 , 2023 2023 Citations: 27
Unleaded all-inorganic KSnI3 perovskite solar cell: a computational study G Pindolia, SM Shinde Optik 295, 171470 , 2023 2023 Citations: 25
Growth and characterization of lithium chloride doped KDP crystals: a DFT and experimental approach MB Solanki, P Patel, S Shinde, BB Parekh, M Joshi Ferroelectrics 571 (1), 1-25 , 2021 2021 Citations: 25
Void of lead and non-carcinogenic germanium based RbGeI 3 PSC using organic charge transport layers: towards a clean and green future G Pindolia, SM Shinde, PK Jha Journal of Materials Science: Materials in Electronics 34 (9), 804 , 2023 2023 Citations: 24
Efficient CO2/CH4 separation using [Bmim][Ac]/Pebax-1657 supported ionic liquid membranes and its prediction by density functional theory T Patil, S Dharaskar, M kumar Sinha, J Pandya, S Shinde, ... International Journal of Greenhouse Gas Control 124, 103856 , 2023 2023 Citations: 23
Ultrasound-assisted extractive/oxidative desulfurization of oil using environmentally benign trihexyl tetradecyl phosphonium chloride K Desai, S Dharaskar, J Pandya, S Shinde Environmental Technology & Innovation 24, 101965 , 2021 2021 Citations: 23
Experimental investigation and validation of ultrasound-assisted extractive/oxidative desulfurization of oil using environmentally benign ionic liquid K Desai, S Dharaskar, J Pandya, S Shinde, V Vakharia Process Safety and Environmental Protection 166, 512-523 , 2022 2022 Citations: 22
Prediction of Efficiency for KSnI 3 Perovskite Solar Cells Using Supervised Machine Learning Algorithms G Pindolia, SM Shinde Journal of Electronic Materials 53 (6), 3268-3275 , 2024 2024 Citations: 20
First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor material MB Solanki, S Shinde, BB Parekh Materials Today: Proceedings 67, 943-947 , 2022 2022 Citations: 18
