Research Proposal – Australian National University FRT Fellowship

Ashutosh Nehete, 3rd-year Undergraduate pursuing Bachelor of Technology with Honors

degree in Chemical Engineering at Indian Institute of Technology Bombay.

I am interested in working with the “Polymers and Soft Condensed Matter” research group under the
esteemed guidance of Professor Edie Marie Sevick. If given a chance, I would like to work on their
current research project “Statistical thermodynamics of Rotaxanes” based on molecular simulation.

After going through the 2016 Nobel-prize winning work in Chemistry on molecular nano-machines, I
realised that the synthesis of molecules featuring a mechanical bond or interlocking of components is
one of the most important advances in chemistry in the last 60 years. Simulations of such molecular
machines have an immense scope of research as they have a direct application in the biomedical
engineering field.

I was fascinated by how we can create a molecular switch by tuning strong enthalpic interactions
within such a molecule. Following Prof Sevick’s current research work in “Triangular cyclic rotaxanes:
Size, fluctuations, and switching properties”, I was enthralled by how her model of cyclic rotaxane can
be used as the host in an inclusion compound, with the potential to switch sizes of the interior pore.
Since the properties of such molecules have not been investigated thoroughly, the development of
theory and its simulation using statistical thermodynamics is something which really amused me.

The work done by “Polymers and Soft Condensed Matter” research group aligns high with my
research. I believe that this will introduce me to an altogether new dimension of computational
methods and enable me to apply my existing knowledge while learning a new skill set. Also, learning
about simulations of molecular machines shall definitely be a step up to my knowledge of Monte-
Carlo molecular simulations based on stochastic methods.

Apart from that, the work done by Prof Christoph Federrath in characterising the velocity structure
in turbulent motions through molecular cloud simulations also interests me. Secondly, the
research on thermodynamics of sea surface by the Geophysical Fluid Dynamics Laboratory is a
highly interdisciplinary area and has an immense scope of research. Lastly, being a part of the
team that focused on the digitalization of the experiment ‘Batch Reactive Distillation’, I was
intrigued in the field of catalysis and hence, the research done by Professor Annie Colebatch
piqued my interest.

Current Research Work and Interests-

My research interests and learning passion lie in the field of thermodynamics, molecular simulation
and computational fluid dynamics. The study of the macroscopic thermo-physical and chemical
properties of a material or a system from the fundamental microscopic level analysis fascinates me
very much. I believe molecular simulations play a pivotal role in creating systems and obtaining data
that is otherwise difficult experimentally. Hence, I worked on the following two projects based on
statistical thermodynamics under the guidance of Prof. Jhumpa Adhikari for which I was awarded the
Undergraduate Research Award 01 for my contribution.

Acetonitrile is a harmful impurity from industrial effluents which pollutes water. Phase separation is
observed experimentally when methylamine is added to this water-acetonitrile mixture. Owing to the
limited data available in the literature, the aim was to study the liquid-liquid equilibria of this mixture
at a molecular level. This was done through Monte-Carlo simulations that use the Metropolis
algorithm on an Open-Source Software MCCCS Towhee. After modifying the OPLS AA forcefield,
simulations in the Gibbs and Isobaric-Isothermal Ensemble were then carried out. The plotted Radial
Distribution Functions verified the higher affinity of amine towards water and multiple equilibrium
thermodynamic properties of the mixture were obtained. Future work of this project involves
simulations for larger number of cycles to get accurate unprecedented thermodynamic data and
comparing the phase separation results by switching methylamine with methanol.

CO2 being one of the major gaseous industrial effluents, it is important to study its separation from
the flue gases. The main aim was to study the Hydrate-Vapor equilibrium phase equilibrium conditions
for Carbon-dioxide Clathrates and observing entrapping of CO2 molecules into the clathrate cage at
different conditions. This involved using 2 boxes; one had CO2 trapped inside the water cage (hydrate
phase) and the other contained a mixture of CO2 and water (vapor phase). A major outcome was the
formulation of an original co-ordinate file for the clathrate phase. After setting up probabilities for
different possible moves, multiple simulations were run parallelly by altering mole fractions of CO2 in
water in the vapor phase at high pressure conditions. The entrapping observed was directly
proportional to the mole fraction of CO2 in the hydrate phase. The future work of this project could
involve switching of the CO2 molecule with some other gaseous impurity of similar size.

I believe that my current skill set, combined with my passion for research in computational science
will enable me to contribute significantly if selected. Should the project entail any prerequisites I don’t
meet yet, I would be glad to prepare myself up for the same. I look forward to a fruitful research
experience in collaboration with a new team. I am sure that this opportunity will definitely give me a
good exposure to help me pursue Masters and doctoral studies after graduation and hold me in good
stead in the future as I progress towards my long-term endeavour of pursuing research as my career.

Research Project Preferences and Collaborators:

Preference Project Title Researcher

1 • Statistical Thermodynamics of Rotaxanes Prof. Edie Marie Sevick

2 • The dynamics and thermodynamics of the Prof. Michael L. Roderick
sea surface
• Designing cooperative transition metal Prof. Annie Colebatch
catalysts
• Quantifying the velocity structure in Prof. Christoph Federrath
turbulent rotating molecular clouds

Background and Details:

Name: Ashutosh Kiran Nehete

Year of Study: Third year
Degree: Bachelor of Technology (4 years)
Department: Chemical Engineering
Year of joining: 2017
Cumulative Performance Index: 8.54
Faculty Advisor of research project: Prof. Jhumpa Adhikari
LOR: It must have been mailed by Prof. Jhumpa Adhikari to arnab.das@iitb.ac.in