PB Poly

Saptarshi Majumdar
Associate Professor
Bio

Dept. of Chemical Engg., IIT-Hyderabad

saptarshi@iith.ac.in
 Our Group
1. Multiscale: Scaling from molecular interactions to large scale processes
2. Areas related with polymers &/or nano-science &/or biological applications
3. Fundamental understanding to application detailing
4. Combining experiments, theory and simulations
5. Inquisitiveness, Inspiration and Involvement
Implement

Analyze

Test

• 31 Journal Publications Develop

• 17+ Years of Experience
• 10+ Years in Industrial R&D Conceive
• Projects Worth ~107 lakhs (ongoing)
Bird’s Eye View

Solubility Parameter Exp. Analysis

Simulation
- Morphology
- Handling ODEs & PDEs
- Molecular Interactions
- MD, CG (DPD)
- Particle Size Distribution
- Kinetic Modeling
- Various Profiles
- Process Modeling
- Reactions, Selectivity

Fundamentals
- Polymer Physics & Chemistry
- Intermolecular Forces
- Molecular Thermodynamics
Current Engagements & Collaborations
Multiscale Design of Biomaterials
• Polymer, Biodegradable, Swelling, Release, Nano-
Meso-Micro : Bottom to top design, Theory,
Experiments, Hydrogels, Properties

Experimental Dr. C S Sharma, IITH

Observations
Nano-Fiber
Molecular Molecular
Thermodynamics
Simulation

Dr. D Shee, IITH

Intermolecular
Process
Catalysis Forces
Modeling
Biological
Engineering
Dr. L Giri, IITH

Multiscale Simulations Multiscale Engineering

• Thermodynamics, Liquid Models, Coarse Graining •Lignin, Degradation, Catalysis, BTX
(CG), Molecular Modeling, Dissipative Particle
Dynamics –DPD, Kinetic Modeling
•Coal to Coke: Improving Technologies
Multiscale Design of Biomaterials
Multiscale Design: At a Glance

Water
Polymer B

Polymer A

Macro
Rheology, Dispersity,
Micro Degradation, Swelling
Morphology, Crystallinity,
Networks, Surface Interactions
Nano
Particle size, Distribution,
Radius of Gyration, Charges,
Forces, Molecular Interactions
Soya nuggets – A Potential Carrier: Swelling Kinetics
and Release of Hydrophobic Drugs
Porosity of Soya Nuggets Drug Loading Efficiency

Porosity Other
Novel Vehicle Solvent Synthetic Soya Nuggets
Replacement Vehicles

Swelling,
Influence of
Coating &
nugget weight
Cross-linking
Drug Release

FT-IR Drug Release

(Drug Stability) Multiple Drugs

GYTI-2016 Award
RSC Advances, 2015, 5, 92184-92188 Utkarsh Bhutani
Research Scholar
Sodium Alginate and Gelatin Hydrogels: Effect of Polymer
Viscosity & Plasticizers

Swelling Degree of Hydrogels W/O PEG Swelling Degree of Hydrogels with PEG
125 70
Hydrogels PEG2000
PEG4000
60/50 60 PEG600

Equilibrium Swelling Degree(%)

100 65/35
50

Swelling Degree (%)

75
70/30 40

30
50

57.5/42.4 20

25
10
50/50
Biodegradable We Study
0 0
Hydrogels .Effect of Polymer SA/G Ratios 0 250 500 750 1000 1250
Time (Min)
.Synthesis Viscosity
.Characterization .Effect of Plasticizers
.Sodium Alginate and .Effect of Plasticizer
Gelatin: Key Polymers Mw

Characterizations
.Swelling Degree and Kinetics
.FTIR/ATR
.SEM/FESEM Utkarsh Bhutani
.Dynamic Light Scattering Research Scholar

.SAXs PEG 2000 PEG 4000

Expected Molecular Arrangement

Swelling Kinetics Drug Release Kinetics Mat Lett, 2016, 164, 76–79
Approach to Fabricate Nanofiber based Novel Drug Carrier

Dr. C.S. Sharma

Anindita Laha
Research Scholar

1. Mater. Manuf.
Processes, (2015)
223-230.

2. Biochem. Eng. J.
105 (2016) 481-
488.

3. MRS Advances,
1(29) (2016) 2107–
2113.

4. Materials Today:
Proceedings 3
(2016) 3484–3491

5. Mater. Sci. Eng. C

76 (2017) 782-786
Multiscale Simulations
 MULTISCALE APPROACH

Time Scale
hours
Drug Delivery
Engineering
Engineering System
minutes design
Details

Simulazione
Process
seconds di processo
Simulation
Modellazione
Mesoscale FEM
microseconds di
Modeling
mesoscala
(Coarse
(insiemi di
Graining)
DPD
nanoseconds atomi o
Meccanica molecole)
molecular
Molecular
(atomi)
Simulations
picoseconds

femtoseconds

1Å 1nm 1μm 1mm 1m

Length Scale
 Multi-scale Modeling: Interfacial Tensions (DPD Application)
 C  D  R
f i   f ij  f ij  f ij Thermostat Higher Length Relation with

***
**
that Respects & Tine Scales Stat. Mech. &

*
j i
Hydrodynamics Exp.
Findings
How to approximate the bead size and
property in predictive fashion?

Can we reduce some assumption?

Is it better to use different experimental (or

MD) findings for parametrization?

Molecular Dynamics DPD

Himanshu Rakesh Prof. P Ray, CU

Chem. Phys. Lett. 600, 62 (2014)

Biomolecular Simulations
 Principles of equilibrium statistical mechanics
 Polymer physics
 Molecular dynamics simulation

G-protein translocation rate depends on ϒ-subunits

Possibilities
Effects of Crowding

Hydrophobic Interactions

Variety of Protein Subunits

Pinaki, Research Scholar Dr. L Giri, IITH

Karunarathne et. al., Biochem Biophys Res Commun. 2012

MULTISCALE
ENGINEERING
 Industrial Research: Lignin Depolymerization

DST Project
Z. Ma et al. / Applied Catalysis A: General 423– 424 (2012) 130– 136

Performance Benchmark

Max C- conversion (%) 60 to 70

Temperature (°C) 200 (sol) to 500 (pyro)

Pressure (MPa) 2 to 8

Liquid yield (%) 65 to 75

Solvent BuOH, MeOH, EtOH, THF

Catalyst Zeolites (e.g. H-ZSM 5, H-

USY), FeMo, Sulphided
NiMo, CoMo, Silicates Dr. D Shee, IITH
Aromatic Hydrocarbons (%) 45 to 55

Phenolic derivatives (%) 40 to 50

Cat/Lignin ratio 0.5 to 1

Deepak, Ph.D Student

 Collaboration with Tata Steel
Coal
• Grades
Gas Utilization High Impact
• Models • Better Mass Transfer • Coal Reactivity
• Characterization • Product Range • Value added Products
• Liberation • Possible Alternatives • Nano-Implications

Coking Simulations
• Mechanism • Molecular Modeling
• Covert to Coking • ASPEN PLUS
• Waste to Wealth • Kinetic Modeling
• By-products • Transport Modeling

Coal≈Collapsed Polymer, Kinetics, Mass Transfer, Simulations, Nano-Science, Applications

 Polymer Branching
Scientific & Technological Content
• First validated mechanistic kinetic model for PP long chain branching
• Optimal variable space to control polymer architecture in PP
• Meta-modelling framework for computationally expensive kinetic models of polymer
- Enhancing the scope of on-line global optimization of polymer reactors

Cat1 Cat2

Toulene
MMAO

LCB PP by dual catalyst system

4 journal, 4 conference articles

Molecular Weight
Molecular weight of the iPP copolymer found to depend on the cocatalyst concentration (due to chain transfer
reaction) and the cocatalyst/catalyst ratio (due to the bimolecular deactivation).
Grafting Density Dr. K Mitra, IITH
Grafting density depends on the second catalyst addition time, Fe/Zr ratio and copolymerization time.

Optimization
Optimization routine provided wide variety of solutions in entire terrain of search for this twin catalyst system.
4 Journal Publications, 6 Conference Publications, PES: Wider Circulation; CEJ: ~300 downloads (~10 months) Anitha, Ph.D
Few Selected Recent Scientific Contributions
• Utkarsh Bhutani, Anindita Laha, Kishalay Mitra, Saptarshi Majumdar, Sodium alginate and gelatin hydrogels:
Viscosity effect on hydrophobic drug release, Materials Letters, 2016, 164, 76–79 Hydrogels
• Utkarsh Bhutani, Saptarshi Majumdar, Soya Nuggets – A Potential Carrier: Swelling Kinetics and Release of
Hydrophobic Drugs, RSC Advances, 2015, 5, 92184-92188 Natural Materials
• Anindita Laha, Shital Yadav, Saptarshi Majumdar, Chandra S. Sharma, In-vitro release study of hydrophobic
drug using electrospun cross-linked gelatin nanofibers, Biochemical Engineering Journal, 2015, 105, 481 Nano-Fibers
• Anindita Laha, Chandra S. Sharma, Saptarshi Majumdar, Sustained drug release from multi-layered
sequentially crosslinked electrospun gelatin nanofiber mesh, Materials Science and Engineering C, 2017, 76, 782-
786 Multilayers
• Anitha Mogilicharla, Kishalay Mitra, Saptarshi Majumdar, Modeling of propylene polymerization with long
chain branching, Chemical Engineering Journal, 2014, 246, 175-183. Kinetic Modeling
• Himanshu Goel, Rakesh P. Chandran, Kishalay Mitra, Saptarshi Majumdar, Partha Ray, Estimation of Interfacial
Tension for Miscible and Partially Miscible Liquid Systems by Dissipative Particle Dynamics Chemical Physics
Letters, 2014, 600, 62-67. Coarse Graining

Few Selected Scientific Contributions from Past

• Majumdar, S., Mitra, K. and Raha, S. (2005) Optimized Species Growth in Epoxy Polymerization with Real Coded NSGA II, Polymer, Vol.
46, No 25, Page 11858-11869.
• Mitra, K. and Majumdar, S. (2006), Selection of Catalyst for the Esterification Step of the PPT Polymerization Process, Macromolecular
Theory and Simulations, Vol. 15, Page 497-506.
• Majumdar S., Ray P. S., Kargupta K., Ganguly S. (2010), Ionic Ingress and Charge Neutralization Phenomena of Conducting Polymer
Films, CHEMPHYSCHEM, Vol. 11, Page 211-219.
• Majumdar S., Kargupta K. Ganguly S., Ray P. (2011), Studies on the Performance of Conducting Polymer Based Molecular Release
Device, Polymer Engineering & Science, Vol. 51, No, 10, Page 2001-2012
• Manigandan S., Majumder S., Suresh A., Ganguly S., Kargupta K., Banerjee D. (2010), Electric Field Induced Dewetting and Pattern
Formations in Thin Conducting Polymer Films, Sensors and Actuators B, Vol. 144, Page 170-175.
• Asai S., Majumdar S., Gupta A., Ganguly S., Kargupta K. (2009), Spinodal Decomposition Based Dyamics of Polymer-Solvent Systems,
Computational Materials Science, Vol. 47, Page 193-205.
 Remembering Contributions

Few M.Tech Students Current Research Scholars Contributions from Few Others

Tinkle, 2012
Anitha, Ph.D, 2015
Utkarsh

Himanshu &
Jithendra, 2013
Deepak, Research Scholar
Pinaki
Utkarsh &
Rakesh, 2014 Pradeep, Research Scholar

Anindita
Deepak &
Prasanna, 2015 Anshuman, UG

Deepa, 2016
Ishaan, UG

Rucha, 2017 • 31 Journal Publications

Anushrut, UG
• 12 Journal Articles in Last 3 Years
• Project worth ~107 Lakhs (ongoing)
• GYTI-2016 Award (Student)
Anshaj, Ongoing
 May we all be protected
May we all be nourished
May we work together with great energy
May our intellect be sharpened
Let there be no animosity amongst us
Peace (in me), peace (in nature), peace (in divine forces)
- Upanishad

Thank You