Surface Science

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

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

Topic 1: Functional Nanoparticles: Experiments, modeling, simulation

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

The phase behavior of connected hard and soft particles.

A surprising new development in materials science and chemical engineering is the finding that mixtures of hard (colloidal), and soft (polymeric, or micellar) particles can self organize in length scale much larger than the diameter of either species.  In this project we explore the behavior of connected hard- and soft particles.  An elementary knowledge of coding is sufficient.

Proposing Faculty
Research Area
  • Biomaterials
  • Colloids
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Polymer Physics
  • Statistical Themodynamics
  • Surface Science
Swati Bhattacharya

Theory for liquids at interfaces

Thin films and interfaces have become very important areas in modern materials science.  This project involves the development of a theory for interfacial liquids.

Proposing Faculty
Research Area
  • Molecular Simulations
  • Statistical Themodynamics
  • Surface Science
  • Thin films

Simulaition study of Enhance Oil Recovery

In the secondary and tertiary phase of oil recovery, the crude oil in direct contact with mineral surface needs to be displaced using external medium, mostly water. The mechanism of replacement is governed by the structural and energetic behaviour of interfacial water versus hydrocarbon oil at the mineral surface. This project is aimed at understanding the interfacial behaviour of crude oil-water at mineral interface. The obtained understanding will be used to enhance the oil recovery.

For further information, contact me.

Proposing Faculty
Research Area
  • Adsorption
  • Coatings
  • Colloids
  • Energy Integration
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Polymer Physics
  • Porous Media
  • Rheology
  • Separations
  • Statistical Themodynamics
  • Surface Science
  • Surfactants
  • Thin films

Structure and Dynamics of Interfacial Water

Water is one of the most abundant, ubiquitous and essential material to sustain all biological life on earth. Most of the water exists in large bodies (bulk quantities) in the ocean, river and lakes. However, in many industrial and scientifically relevant conditions, water is associated with other surfaces. Understanding its structure and dynamics at molecular length-scale is useful in catalysis,corrosion, adsorption and atmospheric sciences. 

For further information contact me.

 

 

Proposing Faculty
Research Area
  • Adsorption
  • Aerosols
  • Biomaterials
  • Catalysis
  • Climate Change
  • Coatings
  • Colloids
  • Molecular Simulations
  • Nano-composites
  • Nanoparticles
  • Pollution
  • Rheology
  • Separations
  • Statistical Themodynamics
  • Surface Science
  • Thin films

Multiscale Analyses of Filled Elastomers - Applications as Solid Propellant (TA/FA)

Filled elastomers or filled rubbers have found
extensive uses - particularly as Solid Propellant. The fillers provide advantageous properties over
unfilled systems - including providing an oxygen sourse for combustion in Rocket Motors, as well as various other applications. One important property that
bears investigation is the stress-strain relationship of the elastomers and its
relationship to the primary molecular architecture. Experimental data and
theoretical developments have been presented earlier. The current investigation  read more »

Proposing Faculty
Research Area
  • Molecular Simulations
  • Polymer Physics
  • Statistical Themodynamics
  • Surface Science