Saptarshi-cv.pdf

PB

Poly

Bio

Saptarshi Majumdar Associate Professor

Dept. of Chemical Engg., IIT-Hyderabad [email protected]

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 17+ Years of Experience 10+ Years in Industrial R&D Projects Worth ~107 lakhs (ongoing)

Develop Conceive

Bird’s Eye View

Solubility Parameter

Simulation - Handling ODEs & PDEs - MD, CG (DPD)

Exp. Analysis - Morphology - Molecular Interactions - Particle Size Distribution

- Kinetic Modeling - Process Modeling

- Various Profiles - Reactions, Selectivity

Fundamentals - Polymer Physics & Chemistry - Intermolecular Forces - Molecular Thermodynamics

Current Engagements & Collaborations Multiscale Design of Biomaterials • Polymer, Biodegradable, Swelling, Release, NanoMeso-Micro : Bottom to top design, Theory, Experiments, Hydrogels, Properties

Experimental Observations

Dr. C S Sharma, IITH

Nano-Fiber Molecular Simulation

Molecular Thermodynamics Dr. D Shee, IITH

Catalysis

Intermolecular Forces

Process Modeling

Biological Engineering Dr. L Giri, IITH

Multiscale Simulations

Multiscale Engineering

• Thermodynamics, Liquid Models, Coarse Graining (CG), Molecular Modeling, Dissipative Particle Dynamics –DPD, Kinetic Modeling

•Lignin, Degradation, Catalysis, BTX •Coal to Coke: Improving Technologies

Multiscale Design of Biomaterials

Multiscale Design: At a Glance Water

Polymer B

Polymer A

Macro

Micro

Rheology, Dispersity, 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

Novel Vehicle

Porosity Solvent Replacement

Influence of nugget weight

Swelling, Coating & Cross-linking

Other Synthetic Vehicles

Drug Loading Efficiency

Soya Nuggets

Drug Release

FT-IR (Drug Stability)

Drug Release 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

60/50

100

.Synthesis

.Effect of Polymer Viscosity

.Characterization

.Effect of Plasticizers

.Sodium Alginate and Gelatin: Key Polymers

.Effect of Plasticizer Mw

PEG2000 PEG4000 PEG600

60 65/35 50

75

70/30

50 57.5/42.4

40 30 20

25 10 50/50

We Study

Biodegradable Hydrogels

Swelling Degree of Hydrogels with PEG

70

Swelling Degree (%)

Equilibrium Swelling Degree(%)

Hydrogels

125

0

0

SA/G Ratios

0

250

500

750

1000

1250

Time (Min)

Characterizations .Swelling Degree and Kinetics .FTIR/ATR .SEM/FESEM

Utkarsh Bhutani Research Scholar

.Dynamic Light Scattering .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) 481488.

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

Engineering Engineering design Details

minutes

Simulazione Process Simulation di processo

seconds

Modellazione Mesoscale di Modeling mesoscala (Coarse (insiemi di Graining) atomi o Meccanica molecole) Molecular molecular Simulations (atomi)

microseconds nanoseconds picoseconds

FEM

DPD

femtoseconds 1Å

1nm

1μm

1mm

1m

Length Scale

Drug Delivery System

that Respects Hydrodynamics

& Tine Scales

***

j i

**

*

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

Stat. Mech. & 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, HUSY), FeMo, Sulphided NiMo, CoMo, Silicates

Aromatic Hydrocarbons (%)

45 to 55

Phenolic derivatives (%)

40 to 50

Cat/Lignin ratio

0.5 to 1

Dr. D Shee, IITH

Deepak, Ph.D Student

Collaboration with Tata Steel Coal • Grades • Models • Characterization • Liberation

Gas Utilization

High Impact

• Better Mass Transfer • Product Range • Possible Alternatives

• Coal Reactivity • Value added Products • Nano-Implications

Coking

Simulations

• Mechanism • Covert to Coking • Waste to Wealth • By-products

• Molecular Modeling • ASPEN PLUS • Kinetic Modeling • 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 Natural Materials Hydrophobic Drugs, RSC Advances, 2015, 5, 92184-92188 • 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, 782786 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

Tinkle, 2012

Utkarsh Himanshu & Jithendra, 2013

Contributions from Few Others Anitha, Ph.D, 2015

Deepak, Research Scholar

Pinaki Utkarsh & Rakesh, 2014

Pradeep, Research Scholar

Anindita

Deepak & Prasanna, 2015

Anshuman, UG

Deepa, 2016 Ishaan, UG

Rucha, 2017

Anshaj, Ongoing

• • • •

31 Journal Publications 12 Journal Articles in Last 3 Years Project worth ~107 Lakhs (ongoing) GYTI-2016 Award (Student)

Anushrut, UG

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