Welcome to Compuational Molecule and Macromolecules Lab

Our lab conducts the research by employing molecular modeling and simulations on soft materials and a detailed understanding of the properties of complex chemical systems involving various molecules and macromolecules. The primary focus is investigating various structure, dynamic and thermodynamic properties using molecular simulation techniques to design new chemical systems for different technological applications.

The objective is to gain detailed molecular-level insights to understand complex chemical processes using state-of-the-art molecular simulation techniques such as Density Functional Theory (DFT) calculations, Monte Carlo, and Molecular Dynamics Simulations

Research Areas:



Charged Polymers

Ionic Liquids

Molecular Simulations

Statistical Thermodynamics

Separations









Current Research Focus



Polymers and Ionic Liquids for Sustainable Engineering Applications



Ionic Liquids (ILs) are green solvents for their unique physical and chemical properties, such as thermal stability, low vapor pressures, chemical stability, and higher ionic conductivity. Because of these characteristics, ILs show attention in various technological applications. ILs form preferential binding with a polymeric material due to their pendant charge. Hence, the possibility of tailoring the chemical structure of the constitutive ions in IL (including mixtures of ILs) for a targeted application is yet to be fully understood in more detail. Despite numerous experimental studies, it has been difficult to convincingly demonstrate a microscopic picture of polymer-ionic liquids aggregation phenomenon. We aim to address this microscopic phenomenon using various molecular simulation tools.











Separation of Value-Added Chemicals:



Separation of value-added chemicals such as biofuels, petroleum feedstocks, and other chemical intermediates from the lignocellulosic biomass(LCB) is challenging. Solvent extraction showed an effective method to separate or isolate the individual lignin-derived chemicals from the (LCB). However, the extraction method has some limitations, such as efficiency and solvent selection. We aim to utilize molecular simulation techniques to understand and design suitable solvents and ionic liquid combinations for the separation.











Separation Trace contaminants and VOC from Industrial Waste:



Separation and extraction of metal ions and volatile organic components from contaminated water and gas is a critical and challenging problem in the world. For example, pharmaceutical wastewater contains high-level VOCs. One commonly used separation method is liquid-liquid extraction, where a suitable extractant is used to bind the metal ion in complexation. For example, the thermodynamics of metal ions binding onto the resin grafted on the surface of soft materials in organic solvents affects the separation efficiency of metal ions using a liquid-liquid extraction process. These findings may play a vital role in the selectivity of suitable resins and other molecules in the solution. The selection of suitable ligands and resin for the extraction of metal present in the solution is a challenging task, and it is usually very costly and risky to perform the experiments at the lab scale. The recent advancement of computational power would enable us to perform molecular simulations for these material screenings and further lead to designing.











Understanding the Structure and Dynamics of Polymers:



Polymer Science and Engineering is always exciting. However, the molecular design of various polymers and their composites for targeted applications is challenging due to multiple limitations such as chemical and physical state, chain dimensions, and solubility. The structure and dynamical properties of polymers in concentrated and in the melts differ when compared to their dilute states. Many factors influence the polymer structure and dynamics, such as diffusion coefficients, relaxation times, and polymer chain length. In this area, we aim to perform the molecular understanding of various polymers dissolved in polar, apolar, and ionic systems.











Modeling of Electrolytes for Metal-ion Batteries:



Developing sustainable electrolytes for battery applications is essential. Computer simulation methods will help tailor the electrolytes with desired physical properties for Metal-ion batteries and simplify the routes for experimental work. The complexity of experimentation is significantly reduced, laying the foundations for the specific electrolytes design with the better electrochemical stability window.









Group Members





Dr. Praveen Kumar Sappidi (PI)

Google Scholar | ORCID

Assistant Professor (Chemical Engineering)-Indian Institute of Technology (IIT) Jodhpur, India (Dec 2020-onwords)

Postdoc (Chemical Engineering)-University of Alabama, Tuscaloosa, USA (2019-2020)

Postdoc (Chemical Engineering)-Indian Institute of Technology (IIT) Kanpur, India (2017-2019)

Ph.D (Chemical Engineeing)-Indian Institute of Technology (IIT) Madras India (2011-2017)

M.Tech (Chemical Engineering)-Indian Institute of Technology (IIT) Kharagpur, India (2009-2011)

B.Tech (Chemical engineering)- Bapatla Engineeing College, Bapatla, India (2005-2009)





Mr. Chaitanya D Gandhi


M.Tech-Ph.D Student

B.Tech (Chemical Engineering)-Gujarat Technological University

Research Topic: Molecular simulation of conducting polymer and its composites for the desalination applications

Ms. Sweta Jha


Ph.D Student

M.Tech (Chemical Engineering)-Thapar Institute Engineering & Technology

B.Tech (Chemical Engineering)-Sant Longowal Institute of Engineering & Technology

Research Topic: Molecular simulation of seperation of value added chemicals from biomass

Mr. Sammed Patil


M.Tech Student

B.Tech (Chemical Engineering)-Visvesvaraya Technological University

Research Topic: Investigation of novel zwitterionic polymers for the energy applications

Previous Group Members


Mr. Manish Kumar-M.Tech Student(2024)-Present Position-Reliance Industries Ltd

Mr. Raunak Katiyar-M.Tech Student (2024)-Present Position-

Mr. Shrayansh Gupta-B.Tech Student (2024)-Present Position-M.Tech student, IIT Delhi

Mr. Utkarsh Gupta-B.Tech Student (2024)-Present Position-Quantitative Researcher, Quantizer, New Delhi

Ms. Anjali D Thakare-JRF Student (2024)-Present Position-Ph.D student, IIT Delhi





Publications



32. S. Jha, P. Sappidi. Structure, Dynamics, and Free Energy Analysis of 5-Hydroxymethylfurfural in Aprotic Solvents and Imidazolium Ionic Liquids using All Atom Molecular Dynamics Simulations Physical Chemistry Chemical Physics 2024. (Just Accepted).

31. C.D. Gandhi, P. Sappidi.Molecular Dynamics Simulations Study on Structural and Thermodynamic Analysis of Oxidized and Unoxidized Forms of Polyaniline The Journal of Physical Chemistry B 2024. (Just Accepted).

30. A.D. Thakare, P. Sappidi."Molecular Insights of Separation of Lanthanide Metals from Aqueous Waste by Using Directional Solvent Extraction"Industrial & Engineering Chemistry Research 2024. (Just Accepted).

29. R. Katiyar, P. Sappidi.Molecular Simulations of Understanding the Zn2+ ion Structure, Dynamics and Thermodynamic Properties in Water in Ionic Liquids. Chemical Physics 2024. (Just Accepted). https://doi.org/10.1016/j.chemphys.2024.112424

28. M. Kumar, P. Sappidi.Molecular Simulation of Understanding the Structure and Separation Thermodynamics of BTX (Benzene, Toluene, Xylene) Using Amino Acid Based Ionic Liquids. Journal of Molecular Liquids 2024. (Just Accepted). https://doi.org/10.1016/j.molliq.2024.125656

27. S. Jha, P. Sappidi. Molecular Insights of 5-Hydroxymethylfurfural in a Mixture of Ionic Liquids and Alkylated Phenolic Solvents. ChemPhysChem 2024. https://doi.org/10.1002/cphc.202400437

26. G. Uwaya, P.Sappidi, K. Bisetty. Development of a Co3O4/rGO modified electrochemical sensor for highly sensitive riboflavin detection. ChemEletroChem 2024. https://doi.org/10.1002/celc.202400290

25. S. Gupta, P.Sappidi. Molecular Dynamics Simulations for Understanding Structure and Dynamics of Na+ ion in Water mixed Ionic Liquid Electrolytes: Role of Anions. Journal of Chemical & Engineering Data 2024, 69(5), 1928-1938. https://doi.org/10.1021/acs.jced.4c00080

24. C.D Gandhi, P. Sappidi. Exploring the Structural and Intermolecular motifs of a Conducting Polymer Immersed in Ionic Liquids using all atom molecular dynamics simulations: Role of Anions. Journal of Molecular Liquids, 2024, 402, 124748.

23. S. Gupta, U. Gupta, P. Sappidi. Molecular Dynamics Simulation Study of Sodium Ion Structure & Dynamics In Water In Ionic Liquids Electrolytes Using 1-Butyl-3-Methyl Imidazolium Tetrafloroborate and 1-Butyl-3-Methyl Imidazolium Hexaflorophaspate. Journal of Molecular Graphics and Modelling, 2024, 130, 108775.

22. P. Sappidi, P.K. Gupta. Molecular Simulations of Understanding the Na+ ion Structure, Dynamic and Thermodynamic Behavior in Ionic liquids: Butyl Ammonium Hydrogen Bisulfate and Tri-Butyl Ammonium Hydrogen Bisulfate. Journal of Molecular Graphics and Modelling 2023, 125, 108610. https://doi.org/10.1016/j.jmgm.2023.108610.

21. S. Jha, P. Sappidi. Molecular Simulations of Understanding the Structure and Separation Thermodynamics of 5-Hydroxymethylfurfural from 1-Butyl-3-Methyl Imidazolium Tetrafluoroborate. Journal of Molecular Liquids, 2023, 291, 123354. https://doi.org/10.1016/j.molliq.2023.123354

20. C.D Gandhi, P. Sappidi. Structure and Conformational Properties of Short Polyaniline chain in a mixture of water and Ionic liquid [1-ethyl-3-methyl-imidazolium] [bistriflimide] investigated by all-atom molecular dynamics simulations. Journal of Physical Chemistry B 2023. 127, 37, 8019–8031. https://doi.org/10.1021/acs.jpcb.3c03009.

19. P. Sappidi, R.P Rai. Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Wastewater Using Directional Solvent Extraction. Industrial & Engineering. Chemistry Research, 2023, 62, 33, 13096–13106. https://doi.org/10.1021/acs.iecr.3c01329

18. S. Gupta, P. Sappidi. Understanding the Molecular-Level Structure and Dynamics of Sodium Ions in Water in Ionic Liquid Electrolytes by Molecular Dynamics Simulations. Journal of Chemical & Engineering Data 2023, 68, 1, 162–172

17. M. Mourya, P. Sappidi, K.E. O’Harra, J. E. Bara, C. H. Turner. Tuning Conformational Structures of Imidazolium Ionenes with 1-ethyl-3-methylimidazolium Ionic Liquid Solvents. Chemical Engineering Science, 2022, 117456.

16. P. Sappidi, M. Mourya, K.E. O’Harra, J. E. Bara, C. H. Turner. Molecular simulations and experimental studies of the structural properties of imidazolium ionenes with butyl and decyl spacers solvated in 1-ethyl-3-methylimidazolium bistriflimide. Journal of Ionic Liquids 2022, 2 (1), 100013

15. P. Sappidi, Molecular Simulation of Separation of Gadolinium ions from Aqueous Waste using Directional Solvent Extraction. Journal of Molecular Liquids, 2021, 341, 117330

14. P. Sappidi, S. T. Weinman, B. D. Rabideau, C. H. Turner. Molecular Simulation of High Salinity Brines in Contact with Diisopropylamine and Tripropylamine Solvents. Industrial & Engineering Chemistry Research, 2021, 60(21), 7917–7925

13. P. Sappidi, X. Liu, K.E. O’Harra, J. E. Bara, C. H. Turner. How Do Ionic Liquids “Fold” Ionenes? Computational and Experimental Analysis of Imidazolium Polymers Based on Ether and Alkyl Chain Variations Dissolved in an Ionic Liquid. Macromolecules, 2021, 54(4), 1611–1622 (Selected as Cover Article)

12. P. Sappidi, J. E. Bara, C. H. Turner. Molecular-Level behavior of imidazolium-based ionic liquid mixtures. Chemical Engineering Science . 2021, 229, 116073. (Featured Cover Article)

11. P. Sappidi, B. D. Rabideau, C. H. Turner. Molecular simulation of the separation of toluene and p-xylene with the thermally-robust ionic liquid triphenyl-p-phenyl sulfonyl phenyl phosphonium. Chemical Engineering Science. 2020, 224, 115790.

10. M. Mourya, P. Sappidi, J. K. Singh. Selective Separation of CO2 from Flue Gas using Carbon and Boron Nitride Nanotubes as a Membrane. Energy & Fuels (ACS) 2020, 34, 7223–7231.

9. P. Sappidi, J. K. Singh. A molecular dynamics study on the adsorption of uo22+ from an aqueous phase: effect of grafting dibenzo crown ether and dicyclohexano crown ether on the polystyrene surface. Journal of Chemical and Engineering Data, 2020, 65, 1051-1059

8. P. Sappidi, A. Boda, SK.M. Ali, J. K. Singh. Adsorption of gadolinium (Gd3+) ions on the di benzo crown ether (DBCE) and di cyclo hexano crown ether (DCHCE) grafted on the polystyrene surface: Insights from all-atom molecular dynamics simulations and experiments. Journal of Physical Chemistry C 2019, 123, 12276-12285.

7. P. Sappidi, N.Sadanandam, SK. M. Ali, J. K. Singh. Extraction of Gd3+ and UO22+ ions using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study. Journal of Physical Chemistry B 2018, 122, 1334-1344.

6. P. Sappidi, S.H. Mir, J. K. Singh. Effect of polystyrene length for the extraction of Gd3+ and UO2+2 ions using dicyclohexano crown ether (DCH18C6) with octanol and nitrobenzene: A molecular dynamics study. Journal of Molecular Liquids 2018, 271, 166-174.

5. P. Sappidi, U. Natarajan. Factors responsible for the self-association of hydrophobic polyelectrolyte poly(ethacrylic acid) PEA in aqueous solution revealed by molecular dynamics simulations. Journal of Molecular Graphics and Modelling 2017, 75, 306-315.

4. P. Sappidi, U. Natarajan. Polyelectrolyte conformational transition in aqueous solvent mixture influenced by hydrophobic interactions and hydrogen bonding effects: PAA–water–ethanol. Journal of Molecular Graphics and Modelling 2016, 64, 60-74.

3. P. Sappidi, U. Natarajan. Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na+ - Polyethacrylate aqueous solution. Journal of Molecular Modeling 2016, 22, 274.

2. P. Sappidi, U. Natarajan. Influence of hydrogen bonding on the structural transition of poly (methacrylic acid) chain in water–ethanol solution by molecular dynamics simulations. Molecular Simulation 2015, 41(18), 1476-1487.

1. P. Sappidi, M.S.Sulatha,U. Natarajan. Conformations and hydration structure of hydrophobic polyelectrolyte atactic poly (ethacrylic acid) in dilute aqueous solution as a function of neutralisation. Molecular Simulation 2014, 40(4), 295-305.





Teaching


MEL2020: Thermodynamics

CHL7020: Advanced Mathematical Methods in Chemical Engineering

CHL7040: Advanced Chemical Engineering Thermodynamics

CHL3080: Process Plant Design & Economics

CHL7390: Molecular Simulation

CHL7240: Advanced Wastewater Treatment







Contact us


Computational Molecule & Macromolecules Lab

Berm E8

Department of Chemical Engineering

Indian Institute of Technology (IIT) Jodhpur India

Ph:0291-280-1712

Email: praveenks[at]iitj[dot]ac[dot]in