Prof. Jhumpa Adhikari

The focus of research in Prof. Jhumpa Adhikari’s group is the study of phase behaviour using molecular simulation techniques. The molecular simulation approach is a cost-effective tool to predict thermodynamic and physical properties, especially, where performing experiments is challenging, unsafe, expensive or unfeasible. We also gain insights into the microscopic origins of the observed macroscopic phenomena such as phase behaviour. Understanding phase behaviour is necessary for the design and modelling of various processes including separation, adsorption, extraction, carbon dioxide sequestration, etc. Thus, the motivation for the research in Prof. Adhikari’s group is molecular simulation guided solutions to engineering problems such as the design of solvents for the efficient extraction of natural products and to gain insights into their interactions with the cell membrane; simultaneous extraction of methane from and sequestration of carbon dioxide in gas hydrates; synthesis of high value chemicals via biomass valorization; etc.

Currently, we are working on the following projects:

Understanding the thermodynamics of economical methane recovery from gas hydrates by carbon dioxide injection

Methane gas hydrates are naturally occurring gas hydrates found in permafrost regions and seafloor. This natural gas hydrate holds a very high amount of carbon reserve, almost twice of conventional fossil fuel. Because of such a huge amount of energy reserve in it, gas hydrates have gained attention in the past few decades. This Project in collaboration with IOCL via Centre of Excellence in Oil, Gas & Energy, IIT Bombay aims to understand the thermodynamics and mechanistic aspect of the CH4-CO2 replacement process in the hydrate reservoir. Both MD and MC techniques are used in this study and post-processing is done using in-house codes. The findings of simulations will be validated through experiments at the IOCL R&D facility.

Molecular simulation study on the thermodynamics of high value chemicals derived from lignocellulosic biomass

In this study, we will employ molecular simulation techniques to investigate the solution thermodynamics and reaction equilibrium involved in the synthesis of high value chemicals derived from lignocellulosic biomass. The chemicals obtained from biomass depend on whether derived from cellulose, hemicellulose and lignin fractions of the biomass; and this particular study focuses on mixtures of levulinic acid (derived from cellulose) and mixtures of guaiacol (obtained from lignin). The motivation for this study is the fact that conventional fossil fuel resources are diminishing and in the Indian context lignocellulosic biomass is an environment friendly alternate resource available abundantly in the form of agricultural and forestry residue though experiments are difficult to perform. Here, also, molecular simulation techniques implemented will be employed to both predict phase and reaction equilibrium data, and gain insights into the microscopic origins of the observations.

Understanding solution thermodynamics of natural products separation via molecular simulations techniques

This project involves development of a computational scheme for molecular simulation based rational solvent design for separation of natural products. This study is necessary as natural products find applications or have potential applications in diverse fields including drug discovery, biosynthesis, development of functional nanomaterials, etc.; though a small yield of natural products requires collection and processing of large amounts of raw materials. Experimental studies, thus, may be time-consuming and expensive. Computational schemes are a suitable alternative which allow one to gain an understanding of the solution thermodynamics involved and based on this understanding design efficient and novel solvents for extraction of natural products. Project will involve use of open source packages for MD and MC such as LAMMPS, GROMACS, NAMD, MCCCS Towhee and in-house codes.

Molecular simulation and experimental studies on the high value chemicals derived from biomass valorization

This project is in collaboration with IOCL via Centre of Excellence in Oil, Gas & Energy, IIT Bombay. Fossil fuel derived chemicals are considered to be negatively impacting the environment. Lignocellulosic biomass is a promising alternative to fossil fuels as a raw material for the production of fuels and chemicals. In this project, we will use molecular simulation techniques (both MD and MC via open source software packages such as LAMMPS, GROMACS MCCCS Towhee and in-house codes), which are a cost effective tool to study phenomena such as phase equilibria of the individual components as well as their mixtures, and also to understand and gain insights into the molecular-level origins of the observable macroscopic properties. Experiments will be performed in conjunction with the molecular simulations, and the organic product stream and purified products will be characterized by utilizing state-of-the-art analytical techniques at IOC R & D.

Applications are invited from candidates who are interested in pursuing a PhD:

PhD Fellowship (Rs 35000 *24 + Rs 39000*12) via CoE: OGE, IIT Bombay

Please apply via https://www.iitb.ac.in/newacadhome/phd.jsp

Page updated

Google Sites

Report abuse

Understanding the thermodynamics of economical methane recovery from gas hydrates by carbon dioxide injection

Molecular simulation study on the thermodynamics of high value chemicals derived from lignocellulosic biomass

Understanding solution thermodynamics of natural products separation via molecular simulations techniques

Molecular simulation and experimental studies on the high value chemicals derived from biomass valorization

Department of Chemical Engineering,

Indian Insitute of Technology, Bombay,

Powai, Maharashtra-400076

Email ID: adhikari@che.iitb.ac.in