Molecular Simulations

Molecular simulations of lithium insertion/deinsertion processes in novel lithium ion battery anode materials

Metal oxides, e.g., SiOx and SnOx, and Si are regarded a prime candidate materials for high energy batteries. However, many challenges need to be addressed, including issues related to the large volume variation during the discharging/charging process, poor electrical conductivity, and  unstable solid electrolyte interphase films, which restrict its stable cycle life as well as commercial viability. Here, we will use theory to first understand the Li insertion/deinsertion process and then design silicon and SnOx nanostructures that attempts to resolve such challenges.

Proposing Faculty
Research Area
  • Catalysis
  • Green Engineering
  • Molecular Simulations
  • Multiphase Reaction
  • Reaction Engineering
  • Reactor Modelling
  • Renewable Resources
  • Surface Science

Flow Assurance of Waxy Crudes in Pipelines

Crystallisation and subsequent deposition of waxes in pipelines transporting crude oil, water is a long standing concern in the petroleum industry. Waxes may nucleate and grow at the pipe walls or may be transported while growing in the bulk. Propensity of the waxes to block the pipe cross-section depends on whether the crystals are in close enough proximity to touch, and perhaps, bond with the other crystals so that a space-spanning network, like that in a truss, can be formed.  read more »

Proposing Faculty
Research Area
  • Microscopy
  • Molecular Simulations
  • Nanoparticles
  • Polymer Physics
  • Product Development
  • Surface Science

Flow Assurance of Waxy Crudes in Pipelines

Crystallisation and subsequent deposition of waxes in pipelines transporting crude oil, water is a long standing concern in the petroleum industry. Waxes may nucleate and grow at the pipe walls or may be transported while growing in the bulk. Propensity of the waxes to block the pipe cross-section depends on whether the crystals are in close enough proximity to touch, and perhaps, bond with the other crystals so that a space-spanning network, like that in a truss, can be formed.  read more »

Proposing Faculty
Research Area
  • Microscopy
  • Molecular Simulations
  • Nanoparticles
  • Polymer Physics
  • Product Development
  • Surface Science

Design of nanoporous materials for gas separation (TA or FA only)

Natural gas meets around 20-25% of world energy demands. Overall the world has around 200 trillion cubic meters of natural gas reserve and new reservoirs are being found. Methane gas constitutes around 80-90% of natural gas and for economical utilization of methane as fuel, efficient separation technology is required. The aim of this project is to design new nanoporous materials for methane separation and storage from natural gas.

Proposing Faculty
Research Area
  • Energy Integration
  • Green Engineering
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Pollution
  • Statistical Themodynamics

Materials for water purification and desalination (TA or FA only)

Although earth is covered with 70% of water, only 2% of it is available as fresh drinkable water. Access to this fresh water is scarce in many parts of the country. The groundwater contamination due to industrial pollution and geological minerals leads to many health issues, especially in childrens and women. Conversion of sea-water to fresh water is an expensive and energy-intensive process. The aim of this project is to find organic and inorganic porous materials for water purification.

Proposing Faculty
Research Area
  • Energy Integration
  • Green Engineering
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Pollution
  • Statistical Themodynamics

Simulation of Electroporation process using Dissipative particle dynamics for cancer treatment

Electroporation involves punching of holes of the size of few 10s of nanometers into bilayer membranes to put across
polar drugs (often used in chemotherapy) such as bleomycin and cisplatin for anti-cancer treatment. The long time and
length scales associated with the pores merits a meso-scopic method such as Dissipative particle dynamics. With an exclusive aim to looking into a mechanism of membrane electroporation on mesoscopic
length and time scales, we recently reported the dissipative particle dynamics (DPD) simulation results for  read more »

Proposing Faculty
Research Area
  • Biochemical Engineering
  • Biomaterials
  • Drug Delivery
  • Molecular Simulations
  • Statistical Themodynamics
  • Surface Science

Mechanisms of failure in lithium ion battery

Lithium ion batteries are used with a number of electronics gadgets.
Extending their application to high power applications is a major
research problem due to the rapid loss in capacity in these batteries. The goal is to investigate mechanisms that lead to the detoriation in
battery performance primarily using computer simulations and comparing
with experimental results obtained in our group.

Students are encouraged to approach Prof. Chatterjee for more information. 

 

Proposing Faculty
Research Area
  • Catalysis
  • Molecular Simulations
  • Multiphase Reaction
  • Nanoparticles
  • Reaction Engineering
  • Renewable Resources

Simulations for studying self-assembly in polymeric systems

Unlike neutral polymers, charged polymers (polyelectrolytes) such as DNA, and proteins are promising nanomaterials for designing bioengineering platforms required for controlled drug delivery, tissue engineering/cell attachment, bio-conjugation, etc. Synthetic polyelectrolytes have also been used for above-mentioned applications due to their ease of availability and low cost. They have also been utilized in textiles, cosmetics, detergents, pharmaceutical, paints and pigments industries.  read more »

Proposing Faculty
Research Area
  • Biomaterials
  • Colloids
  • Drug Delivery
  • Molecular Simulations
  • Polymer Physics
  • Rheology

Functional Nanoparticles: Experiments, modeling, simulation (TA or FA topic)

Nanoparticles and their clusters show new and interesting properties different from bulk
materials due to their extremely small size (diameter) and large specific
surface area. It is thus critical to understand the variables that control
its formation leading to a desired property. Control of nanoparticle size,  read more »

Proposing Faculty
Research Area
  • Colloids
  • Computational Flow Modelling (CFD)
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Reactor Modelling
  • Surface Science
  • Surfactants

Molecular Simulation Study of Natural Products: Application to Separation Processes

Study of the thermodynamics of separations in natural product extraction via molecular simulations.

Proposing Faculty
Research Area
  • Molecular Simulations
  • Statistical Themodynamics