Experimental Measurements, Molecular Dynamics Simulations, and Machine Learning Predictions for the γ-Butyrolactone–N,N-Dimethylacetamide Binary System Aarthi Sai Meghana Munnangi, Hara Krishna Reddy Koppolu, Sk Md Nayeem, Indira Polineni, Srinivasa Reddy Munnangi Chemistryselect, 2025 Binary solvent mixtures are widely used in chemical processes for their adjustable physicochemical properties and potential in sustainable chemistry. In this study, the γ‐butyrolactone (GBL) and N,N ‐dimethylacetamide (DMA) binary system is examined through a combination of experimental measurements, molecular dynamics (MD) simulations, and machine learning (ML) techniques. Key thermophysical properties such as density, speed of sound, and refractive index were measured across a range of compositions and temperatures (298.15–318.15 K). These experimental observations were used to derive important thermodynamic parameters and assess deviations from ideal mixing behavior. MD simulations were employed to explore molecular‐level interactions, while ML models were developed to predict mixture densities. This multidisciplinary approach aims to deepen the understanding of complex solvent systems and demonstrate a framework that bridges experimental insight, computational modeling, and data‐driven prediction relevant for both academic research and industrial applications.
Molecular Interactions and IR Spectral Insights in [Emim][Triflate] and 2-Alkoxyethanol Mixtures: Refractive Index Predictions Using Classical Theories and Machine Learning Aarthi Sai Meghana Munnangi, Sreenivasa Rao Aangothu, V. B. R. K. Krishnan, Lakshmi Tulasi Ravulapalli, Munnangi Srinivasa Reddy Journal of Chemical and Engineering Data, 2025 This work investigates the molecular interactions in binary mixes of the ionic liquid [Emim][triflate] with the organic solvents 2-ethoxyethanol (2-EE) and 2-propoxyethanol (2-PE) by analyzing their refractive indices across varying temperatures and mole fractions. Ionic liquids possess low vapor pressure and thermal stability; when amalgamated with organic solvents, they yield combinations with superior properties, rendering them advantageous for synthesis, catalysis, and separation operations. The refractive index, a sensitive parameter for detecting molecular interactions, was complemented by IR spectral analysis to provide insights into the specific bonding interactions between the ionic liquid and the solvents. Additionally, various refractive index mixing rules such as Arago–Biot, Gladstone–Dale, and Lorentz–Lorenz were evaluated against the experimental data, comparing the accuracy levels. Furthermore, machine learning (ML) techniques were applied to develop a predictive model for the refractive index of these mixtures. The ML models were trained using a polynomial regression and Random Forest approaches, evaluating their performance using standard metrics such as the Root Mean Squared Error (RMSE), Mean Absolute Error (MAE) and R2 using k-fold cross-validation. This combination of experimental data and ML offers a comprehensive method for predicting the behavior of such binary mixtures, helping to further understand their dynamics and applications.
Exploring the molecular interactions of dorzolamide hydrochloride in aqueous solutions: a comprehensive study using thermophysical techniques and molecular simulations across various temperatures Yesupadamu Rayinuthala, David Raju Medepalli, Srinivasa Reddy Munnangi, Sk Md Nayeem, Lakshmi Tulasi Ravulapalli Canadian Journal of Chemistry, 2024 This research begins with the initial assessment of key physical properties—density ( ρ), speed of sound ( u), and refractive index ( nD ) in binary aqueous solutions of dorzolamide hydrochloride. These properties were measured in solutions with varying molalities, ranging from 0.0 to 0.0276, under standard atmospheric conditions and at temperatures between 300.15 and 320.15 K. From these measurements, we were able to calculate a range of important parameters, including the apparent molar volume ( Vϕ), its limiting values ([Formula: see text]), limiting apparent molar expansivity ([Formula: see text]), Helper’s constant ([Formula: see text]), apparent molar isentropic compression ( κϕ), and its limiting values ([Formula: see text]), specific refraction ( RD), molar refraction ( RM), and hydration number ( nh). These calculated values provided insights into the strong interactions between the solute and solvent in the liquid system. They also shed light on the presence of various molecular interactions, such as inter- and intramolecular hydrogen bonds, dipole–dipole, and dipole-induced-dipole interactions, as well as the ability of the solute to influence the structure of the surrounding water molecules. Additionally, we derived the densities of dorzolamide hydrochloride solutions from molecular dynamics (MD) simulations, which showed a strong correlation with our experimental findings, underscoring the reliability of MD simulations in such studies. In the end, our combined study on dorzolamide hydrochloride in water demonstrates that it shapes structures because it has lower volumetric properties and stronger hydrogen bonds in MD simulations. More alchemical free energy calculations show that there are big changes in solvation energies. This is important for understanding how dorzolamide hydrochloride works in water.
AI-assisted, theory-guided electrolyte screening using DFT frontier descriptors and the Rational Discovery Toolkit cheminformatics ASM Munnangi, V Munnangi, SM Nayeem, S Shaik, SMR Arhan, ... Next Materials 12, 102210 , 2026 2026
Exploring molecular interactions through thermophysical properties and molecular dynamics simulations in [Emim][NTf2] and 2-EE mixtures NB Etukuri, SR Aangothu, S Prathipati, SR Munnangi, BMK Khandapu, ... The Journal of Chemical Thermodynamics 210, 107536 , 2025 2025
Integrating experimental data, molecular dynamics, and machine learning for physicochemical insights into γ-butyrolactone and isopropyl acetate binary system ASM Munnangi, SM Nayeem, S Prathipati, SR Munnangi Journal of Molecular Liquids 434, 127983 , 2025 2025
Experimental and molecular dynamics study of molecular interactions in γ-butyrolactone–dimethyl formamide systems with machine learning based density predictions ASM Munnangi, SM Nayeem, P Koppolu, SR Munnangi The Journal of Chemical Thermodynamics, 107545 , 2025 2025 Citations: 1
Characterising molecular interactions of [Emim][triflate] with 2-methoxyethanol and 1-methyl-2-pyrrolidone: a refractive index and IR spectral study SR Aangothu, S Prathipati, VBR Krishnan, SR Ghanta, SR Munnangi Physics and Chemistry of Liquids 63 (4), 520-535 , 2025 2025
Experimental Measurements, Molecular Dynamics Simulations, and Machine Learning Predictions for the γ‐Butyrolactone– N,N ‐Dimethylacetamide Binary System ASM Munnangi, HK Reddy Koppolu, SM Nayeem, I Polineni, ... ChemistrySelect 10 (28), e02391 , 2025 2025 Citations: 1
Molecular Interactions and IR Spectral Insights in [Emim][Triflate] and 2-Alkoxyethanol Mixtures: Refractive Index Predictions Using Classical Theories and Machine Learning ASM Munnangi, SR Aangothu, V Krishnan, LT Ravulapalli, ... Journal of Chemical & Engineering Data 70 (2), 864-877 , 2025 2025 Citations: 5
Fusion of Experimental and Machine Learning: Predicting Refractive Index and Molecular Interactions in (Bmim. Triflate) with 1-Butanol and 1-Pentanol Mixtures HKR Koppolu Jordan Journal of Chemistry , 2025 2025
Thermodynamic insights into moxifloxacin hydrochloride interactions within aqueous solutions: integrating thermophysical measurements and molecular dynamics simulations at … Y Rayinuthala, MD Raju, SR Munnangi, SM Nayeem, I Polineni Chemical Papers 78 (12), 6945-6959 , 2024 2024
Exploring the molecular interactions of dorzolamide hydrochloride in aqueous solutions: a comprehensive study using thermophysical techniques and molecular simulations across … Y Rayinuthala, DR Medepalli, SR Munnangi, SM Nayeem, LT Ravulapalli Canadian Journal of Chemistry 102 (9), 568-580 , 2024 2024
The study of intermolecular interactions in [Bmim][PF6]+ 1-octyl-2-pyrrolidone binary mixtures from volumetric, acoustic, optical and spectroscopic measurements S Prathipati, VS Rao, SR Munnangi, RS Gopisetti, MM Alam, HB Bollikolla The Journal of Chemical Thermodynamics 179, 106952 , 2023 2023 Citations: 2
Investigations on molecular interactions of memantine hydrochloride in aqueous solutions by thermophysical methods and molecular dynamics simulations at different temperatures Y Rayinuthala, D Raju, MS Reddy, NS Md, RAS Md Journal of the Indian Chemical Society 100 (4), 100967 , 2023 2023 Citations: 4
Target SARS-CoV-2: theoretical exploration on clinical suitability of certain drugs S Md Nayeem, EM Sohail, NV Srihari, P Indira, M Srinivasa Reddy Journal of Biomolecular Structure and Dynamics 40 (19), 8905-8912 , 2022 2022 Citations: 6
Target SARS-CoV-2: computation of binding energies with drugs of dexamethasone/umifenovir by molecular dynamics using OPLS-AA force field SM Nayeem, EM Sohail, G Ridhima, MS Reddy Research on Biomedical Engineering 38 (1), 117-126 , 2022 2022 Citations: 37
Target SARS-CoV-2: Machine Learning for the Prediction of Drug Suitability M Nayeem, E Mohammed Sohail, D Sampurna Rao, M Srinivasa Reddy E. and Sampurna Rao, D. and Srinivasa Reddy, M., Target SARS-CoV-2: Machine … , 2021 2021
A molecular interactions study between 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) and N-methylpyrrolidone S Prathipati, SR Vipparla, SR Munnangi, MN Sk, HB Bollikolla The Journal of Chemical Thermodynamics 154, 106330 , 2021 2021 Citations: 10
Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2 SM Nayeem, EM Sohail, GP Sudhir, MS Reddy European Journal of Pharmacology 890, 173642 , 2021 2021 Citations: 11
Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf 2 ] with 2 … S Prathipati, SR Aangothu, SR Munnangi, BM Krishna Khandapu, ... Journal of Chemical & Engineering Data 65 (7), 3566-3578 , 2020 2020 Citations: 14
Thermo physical, optical and spectroscopic perspectives of molecular interactions in binary mixtures of Ethyl Lactate and Dimethyl Adipate at T= 303.15–318.15 K and atmospheric … S Vani Latha, G Little Flower, M Srinivasa Reddy, L Yugandhar Raju, ... Physics and Chemistry of Liquids 57 (6), 816-839 , 2019 2019 Citations: 1
An experimental investigation of molecular interactions between [Emim][triflate] ionic liquid & 2-alkoxyethanols and theoretical comparison by PFP theory SR Aangothu, SR Munnangi, HB Bollikolla The Journal of Chemical Thermodynamics 138, 43-50 , 2019 2019 Citations: 11
MOST CITED SCHOLAR PUBLICATIONS
The study of solute–solvent interactions in 1-ethyl-3-methylimidazolium tetrafluoroborate+ 2-ethoxyethanol from density, speed of sound, and refractive index measurements M Srinivasa Reddy, SM Nayeem, K Raju, B Hari Babu Journal of Thermal Analysis and Calorimetry 124 (2), 959-971 , 2016 2016 Citations: 56
The study of solute–solvent interactions in 1-ethyl-3-methylimidazolium ethylsulfate+ 2-ethoxyethanol from density, speed of sound and refractive index measurements S Reddy, MN Sk Journal of Molecular Liquids 218, 83-94 , 2016 2016 Citations: 41
The study of molecular interactions in 1-ethyl-3-methylimidazolium trifluoromethanesulfonate+ 1-pentanol from density, speed of sound and refractive index measurements MS Reddy, I Khan, KTSS Raju, P Suresh, BH Babu The Journal of Chemical Thermodynamics 98, 298-308 , 2016 2016 Citations: 40
Target SARS-CoV-2: computation of binding energies with drugs of dexamethasone/umifenovir by molecular dynamics using OPLS-AA force field SM Nayeem, EM Sohail, G Ridhima, MS Reddy Research on Biomedical Engineering 38 (1), 117-126 , 2022 2022 Citations: 37
Excess Thermodynamic Properties for Binary Mixtures of Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate and 2-Methoxyethanol from T = (298.15 to 328.15 … MS Reddy, KTSS Raju, SM Nayeem, I Khan, KBM Krishana, BH Babu Journal of Solution Chemistry 45 (5), 675-701 , 2016 2016 Citations: 36
Study of molecular interactions in binary liquid mixtures of [Emim][BF4] with 2-methoxyethanol using thermo acoustic, volumetric and optical properties MS Reddy, SM Nayeem, C Soumini, KTSS Raju, BH Babu Thermochimica Acta 630, 37-49 , 2016 2016 Citations: 30
Study of thermophysical properties of the binary mixtures of ionic liquid 1-ethyl-3-methylimidazolium ethylsulfate and 2-propoxyethanol from T=(298.15 to 328.15) K at … MS Reddy, KTSS Raju, AS Rao, N Sharmila, BH Babu The Journal of Chemical Thermodynamics 101, 139-149 , 2016 2016 Citations: 26
Thermoacoustic, volumetric, and viscometric investigations in the binary mixtures of 1,4-dioxane with n -hexane or n -heptane or n -octane SM Nayeem, M Kondaiah, K Sreekanth, M Srinivasa Reddy, ... Journal of Thermal Analysis and Calorimetry 123 (3), 2241-2255 , 2016 2016 Citations: 22
Molecular interaction studies in the binary mixture of 1-ethyl-3-methylimidazolium trifluoromethanesulphonate+ 1-butanol from density, speed of sound and refractive index … M Srinivasa Reddy, KTSS Raju, S Md Nayeem, K Bala Murali Krishna, ... Physics and Chemistry of Liquids 55 (6), 775-795 , 2017 2017 Citations: 16
Volumetric, Ultrasonic, Spectroscopic, and Molecular Dynamics Simulations Studies of Molecular Interactions in Binary Mixtures of [Emim][NTf 2 ] with 2 … S Prathipati, SR Aangothu, SR Munnangi, BM Krishna Khandapu, ... Journal of Chemical & Engineering Data 65 (7), 3566-3578 , 2020 2020 Citations: 14
Investigation of intermolecular interactions in binary liquid mixtures of [Bmim][NTf2] and propylene carbonate at different temperatures using ultrasonic, optical and FT-IR studies VS Rao, MS Reddy, KTSS Raju, BH Babu Karbala International Journal of Modern Science 3 (4), 279-286 , 2017 2017 Citations: 13
Volumetric, acoustic, optical and spectroscopic studies of binary mixtures of the ionic liquid, 1-butyl-3-methyl imidazolium bis (trifluoromethylsulfonyl) imide and diethyl … V Srinivasa Rao, M Srinivasa Reddy, A Srinivasa Rao, G Pushpa Raju, ... Physics and Chemistry of Liquids 56 (3), 332-352 , 2018 2018 Citations: 12
Computational and theoretical exploration for clinical suitability of Remdesivir drug to SARS-CoV-2 SM Nayeem, EM Sohail, GP Sudhir, MS Reddy European Journal of Pharmacology 890, 173642 , 2021 2021 Citations: 11
An experimental investigation of molecular interactions between [Emim][triflate] ionic liquid & 2-alkoxyethanols and theoretical comparison by PFP theory SR Aangothu, SR Munnangi, HB Bollikolla The Journal of Chemical Thermodynamics 138, 43-50 , 2019 2019 Citations: 11
A molecular interactions study between 1-butyl-3-methylimidazolium hexafluorophosphate ([Bmim][PF6]) and N-methylpyrrolidone S Prathipati, SR Vipparla, SR Munnangi, MN Sk, HB Bollikolla The Journal of Chemical Thermodynamics 154, 106330 , 2021 2021 Citations: 10
Thermophysical investigations and prediction of calorimetric potentials in binary mixture of 1-butyl-3-methylimidazolium trifluoromethanesulfonate with 1-pentanol M SrinivasaReddy, G Srinivasa Rao, SK Md Nayeem, K Raju, ... Journal of Thermal Analysis and Calorimetry 132 (1), 725-739 , 2018 2018 Citations: 10
Elucidation of molecular interactions between ionic liquid [Emim][triflate] with 2-methoxyethanol & N-methylpyrrolidone: experimental and COSMO-RS studies SR Aangothu, I Khan, SR Munnangi, HB Bollikolla Journal of Molecular Liquids 251, 286-295 , 2018 2018 Citations: 10
The study of solute–solvent interactions in 1-butyl-3-methylimidazolium hexafluorophosphate+ 2-pyrrolidone from volumetric, acoustic, optical and spectral properties V Srinivasa Rao, M Srinivasa Reddy, KTSS Raju, BL Rani, B Hari Babu Journal of Solution Chemistry 47 (3), 430-448 , 2018 2018 Citations: 9
Molecular interaction studies of binary mixture formed by 2-methoxyethanol and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide-based ionic liquid RKTSSHB Sreenivasa Rao A., Srinivasa Reddy M., Pushpa Raj G., Sreenivasa Rao M. Physics and Chemistry of Liquids 57 (4), 547-564 , 2018 2018 Citations: 8
Volumetric, acoustic and spectroscopic approaches to understand the molecular interactions between 1-butyl-3-methylimidazolium hexafluorophosphate and N-vinyl-2-pyrrolidinone DR Suneetha, P., T. S. Krishna, M. Gowrisankar, M. Srinivasa Reddy Journal of Thermal Analysis and Calorimetry 134 (2), 1151-1167 , 2018 2018 Citations: 8