Publications

Publications:

Kapadiya, Prasil, and Jhumpa Adhikari; Solvent Extraction of Levulinic Acid from Its Aqueous Solution: A Monte Carlo Simulation Study; ACS Engineering Au (2025). DOI: https://doi.org/10.1021/acsengineeringau.5c00017

Kapadiya, Prasil, and Jhumpa Adhikari; Prediction of thermodynamic properties of m-cresol: Comparison of TraPPE-UA and OPLS-AA force fields; Journal of Molecular Liquids 425 (2025): 127211. DOI: https://doi.org/10.1016/j.molliq.2025.127211

Bhavesh Moorjani, Jhumpa Adhikari, and Samik Hait; Molecular insights into methane hydrate dissociation under confinement in a hydrophilic silica nanopore; Fluid Phase Equilibria 588 (2025) 114218. DOI: https://doi.org/10.1016/j.fluid.2024.114218

Bhavesh Moorjani, Jhumpa Adhikari, and Samik Hait; Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation; The Journal of Chemical Physics 161, 104703 (2024) DOI: https://doi.org/10.1063/5.0220841

Aratrika Chaudhury, Bhavesh Moorjani, Soumya Chatterjee, Jhumpa Adhikari, and Samik Hait, Molecular insights into the dissociation of carbon dioxide hydrates in the presence of an ionic liquid,[BMIM][PF6]; Chemical Physics (2023): 111943. DOI: https://www.sciencedirect.com/science/article/pii/S0301010423001258

Harini, Madakashira, Suryadip Bhattacharjee, and Jhumpa Adhikari, Vapour–liquid coexistence of natural phenolic monoterpenoid, thymol: comparison with structural isomer, carvacrol; Molecular Physics 120.10 (2022): e2067088.  DOI: https://www.tandfonline.com/doi/full/10.1080/00268976.2022.2067088

Bhattacharjee, Suryadip and Jhumpa Adhikari, Vapor-liquid coexistence of carvacrol: A molecular simulation study, Molecular Physics (2021) 119:14, e1942276 DOI: https://www.tandfonline.com/doi/full/10.1080/00268976.2021.1942276

Shankar, Kaushik Nagaraj; Noronha, S. B. and Jhumpa Adhikari, Computer‐Aided Solvent Selection and Design for the Efficient Extraction of a Pharmaceutical Molecule, The Canadian Journal of Chemical Engineering (2019) 97, 1605-1618 DOI: https://onlinelibrary.wiley.com/doi/full/10.1002/cjce.23395

Chakraborti, Tamaghna; Desouza, Anish and Jhumpa Adhikari, Prediction of Thermodynamic Properties of Levulinic Acid via Molecular Simulation Techniques; ACS omega (2018) 3, 18877-18884 

DOI: https://pubs.acs.org/doi/full/10.1021/acsomega.8b02793

Chakraborti, Tamaghna, and Jhumpa Adhikari, Vapor–Liquid Equilibria of Mixtures of Molecular Fluids Using the Activity Fraction Expanded Ensemble Simulation Method; Industrial & Engineering Chemistry Research 57.36 (2018): 12235-12248. DOI: https://pubs.acs.org/doi/full/10.1021/acs.iecr.8b02067

Chakraborti, Tamaghna and Jhumpa Adhikari, Study of fluid phase equilibria of triangle-well mixtures in bulk and under confinement using grand canonical transition matrix Monte Carlo; Fluid Phase Equilibria (2018) 478, 42-57 DOI: https://www.sciencedirect.com/science/article/pii/S0378381218303613

Bhawangirkar, Dnyaneshwar R;  Adhikari, Jhumpa and Jitendra S Sangwai, Thermodynamic modeling of phase equilibria of clathrate hydrates formed from CH4, CO2, C2H6, N2 and C3H8, with different equations of state; The Journal of Chemical Thermodynamics (2018) 117, 180-192 DOI: https://www.sciencedirect.com/science/article/pii/S0021961417303427

Chakraborti, Tamaghna and Jhumpa Adhikari, Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo; Industrial Engineering Chemistry Research (2017) 56 (22), 6520–6534 DOI: https://pubs.acs.org/doi/full/10.1021/acs.iecr.7b01114

Sengupta, Angan and Jhumpa Adhikari, Fluid phase equilibria of triangle-well fluids confined inside slit pores: A transition matrix Monte Carlo simulation study; Journal of Molecular Liquids (2016) 221, 1184-1196 DOI: https://www.sciencedirect.com/science/article/pii/S0167732216312132

Sengupta, Angan and Jhumpa Adhikari, Prediction of Fluid Phase Equilibria and Interfacial Tension of Triangle-Well Fluids using Transition Matrix Monte Carlo Chemical Physics (2016) 469−470, 16−24 DOI: https://www.sciencedirect.com/science/article/pii/S0301010415300537

Chakraborti, Tamaghna and Jhumpa Adhikari, Prediction of Fluid-Phase Behavior of Symmetrical Binary Yukawa Fluids Using Transition Matrix Monte Carlo Fluid Phase Equilibria (2016) 415, 64−74 DOI: https://www.sciencedirect.com/science/article/pii/S0378381216300474

M. Harini; Jain, Shanu; Adhikari, Jhumpa; Noronha, S. B. and K. Yamuna Rani, Design of an ionic liquid as a solvent for the extraction of a pharmaceutical intermediate Separation and Purification Technology (2015) 155, 45−57: Special issue on the Ionic Liquids in Separation Technology conference ILSEPT-2014 DOI: https://www.sciencedirect.com/science/article/pii/S1383586615301088

Sengupta, Angan and Jhumpa Adhikari, A grand canonical Monte Carlo simulation study of argon and krypton confined inside weakly attractive slit pores Molecular Simulation (2015) 41 (5-6), 402−413: Invited Contribution to the Special Issue on Confined Fluids DOI: https://www.tandfonline.com/doi/full/10.1080/08927022.2014.951352

Desouza, Anish; Krishna Mohan D.; Gondu, Sudheer; Gupta, S. K. and Jhumpa Adhikari, Fluid phase behavior of ethylene glycol + water mixtures (at operating conditions of the first-stage esterification reactors for PET synthesis) by molecular simulations and activity coefficient method Journal of Molecular Liquids (2014) 199, 565−571 DOI: https://www.sciencedirect.com/science/article/pii/S0167732214004565

M. Harini; Adhikari, Jhumpa and K. Yamuna Rani, Prediction of Vapor–Liquid Coexistence Data for p-Cymene Using Equation of State Methods and Monte Carlo Simulations Journal of Chemical & Engineering Data (2014) 59 (10), 2987−2994: Invited Contribution to the Special Issue on Modeling and Simulation of Real Systems DOI: https://pubs.acs.org/doi/full/10.1021/je5001022

Sengupta, Angan; Behera, Pratik and Jhumpa Adhikari, Molecular simulation study of triangle-well fluids confined in slit pores Molecular Physics (2014) 112 (15), 1969–1978 DOI: https://www.tandfonline.com/doi/full/10.1080/00268976.2013.877166

M. Harini; Adhikari, Jhumpa and K. Yamuna Rani, Prediction of vapour-liquid coexistence data of Phenylacetylcarbinol Fluid Phase Equilibria (2014) 364, 6-14 DOI: https://www.sciencedirect.com/science/article/pii/S0378381213007073

M. Harini; Adhikari, Jhumpa and K. Yamuna Rani, A Review on Property Estimation Methods and Computational Schemes for Rational Solvent Design: A Focus on Pharmaceuticals Industrial Engineering Chemistry Research (2013) 52 (21), 6869–6893 DOI: https://pubs.acs.org/doi/full/10.1021/ie301329y

Adhikari, Jhumpa, Thermodynamic modelling of miscibility in (InAs)x(GaAs)1-x solid solutions. Phase Transitions (2013) 86 (5), 516-530 DOI: https://www.tandfonline.com/doi/full/10.1080/01411594.2012.703669

Rathi, Punit; Sikder, Sanjib and Jhumpa Adhikari, Structural characterization of III-V zinc blende compound semiconductors using Monte Carlo simulations Computational Materials Science (2012) 65, 122-126 DOI: https://www.sciencedirect.com/science/article/pii/S0927025612004181

Sikder, Sanjib; Rathi, Punit and Jhumpa Adhikari, Molecular simulation predictions of miscibility characteristics and critical exponents in compound semiconductors Journal Of Crystal Growth (2011) 324 (1), 284-289 DOI: https://www.sciencedirect.com/science/article/pii/S002202481100337X

Sikder, Sanjib; Rathi, Punit and Jhumpa Adhikari, Structural characterization of pseudo-binary semiconducting alloys using molecular simulations Molecular Physics (2010) 108 (24), 3405-3415 DOI: https://www.tandfonline.com/doi/full/10.1080/00268976.2010.512572

Adhikari, Jhumpa, Miscibility of InxGa1-xAs alloys: a study using atomistic simulations Molecular Physics (2009) 107 (16), 1641-1648 DOI: https://www.tandfonline.com/doi/full/10.1080/00268970903008465

Adhikari, Jhumpa, Molecular simulation study of the microstructure of InxGa1-xAs alloys: Comparison between Valence Force Field and Tersoff potential models Computational Materials Science (2008) 43 (4), 616-622 DOI: https://www.sciencedirect.com/science/article/pii/S092702560800013X

Adhikari, Jhumpa and A. Kumar, Study of structural and thermodynamic properties of GaAs and InAs using Monte Carlo simulations Molecular Simulation (2007), 33(8), 623-628 DOI: https://www.tandfonline.com/doi/full/10.1080/08927020701365505

Kwak, S. K.; Singh J. K.and Jhumpa Adhikari, Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids Chemical Product and Process Modeling, Berkeley Press (2007), 2(3), Article 8 

DOI: https://www.degruyter.com/document/doi/10.2202/1934-2659.1097/html

Singh, J. K.; Adhikari, Jhumpa and S. K. Kwak, Interfacial properties of Morse fluids Molecular Physics (2007) 105(8), 981-987 

DOI: https://www.tandfonline.com/doi/full/10.1080/00268970701253149

Singh, J. K.; Adhikari, Jhumpa and S. K.Kwak, Vapor–liquid phase coexistence curves for Morse fluids Fluid Phase Equilibria (2006), 248(1), 1-6 DOI: https://www.sciencedirect.com/science/article/pii/S0378381206003268

Adhikari, Jhumpa and D.A.Kofke, Molecular simulation study of miscibility of ternary and quaternary semiconductor alloys Journal of Applied Physics (2004), 95(11), 6129-6136 DOI: https://pubs.aip.org/aip/jap/article/95/11/6129/471017/Molecular-simulation-study-of-miscibility-of

Adhikari, Jhumpa and D.A.Kofke, Molecular Simulation Study of Miscibility in InGaN Ternary Alloys Journal of Applied Physics (2004), 95(8), 4500-4502 DOI: https://pubs.aip.org/aip/jap/article/95/8/4500/472941/Molecular-simulation-study-of-miscibility-in

Lu, Nandou; Adhikari, Jhumpa and D.A.Kofke, Variational Formula for the Free Energy Based on Incomplete Sampling in a Molecular Simulation Physical Review E: Statistical, Nonlinear, and Soft Matter Physics (2003), 68, 026122 (7 pgs) DOI: https://journals.aps.org/pre/abstract/10.1103/PhysRevE.68.026122

Adhikari, Jhumpa and D.A.Kofke, Monte Carlo and cell-model calculations for the solid-fluid phase behaviour of the triangle-well model Molecular Physics (2002), 100(10) 1543-1550 

DOI: https://www.tandfonline.com/doi/abs/10.1080/00268970110120300