Overview
The physical sciences research area combines the fields of material design, discovery, and deployment with advanced information systems. This inter-disciplinary research group contributes to material sciences at every stage by conducting experiments, creating models based on the observations, and then building on these models to simulate various scenarios.
One of the major research agendas of the group is to develop modeling paradigms to study the behavior of materials at the lower length scale, and correlate the observations to the micro, meso, and macro scales in order to design and develop novel, better materials.
Fields
The groups working as part of this research area include:
Biomimesis: This team is currently engaged in the creation of: in-silico human skin for the virtual testing of pharmaceutical and personal care products; mechanical modelling of human skin to study muscle movement; and a data- and physics-based model of taste sensing in humans for the design and development of taste enhancers and flavors
Materials informatics: This group combines data-driven and physics-based approaches for the development of comprehensive platforms that can leverage large amounts of simulated and experimental data for the design of a specific class of materials
Integrated computational materials engineering (ICME): The ICME team is working on research for the screening and design of novel corrosion inhibitors and multi-scale models of polymer nanocomposites
Recovery of rare earths from e-waste: As part of a collaborative project between India and France, this team is working on the development of an in-silico tool for the screening and design of extractants and solvents for separation of rare earth metals from electronic waste
Functional coating: This group is working on a data-based screening paradigm to help design and develop coatings with the required functionality in a shorter period of time
Li-ion battery: This team is designing a modeling framework to estimate the state of health and charge of Li-ion batteries deployed in electric vehicles
People & Patents
Research team: Led by Principal Scientist Beena Rai, the team includes Rakesh Gupta; Naga Neehar Dingari; Soumyadipta Maiti; Sriram G.; Shankar Kausley; and Mahesh Mynam
Academic partners: IIT Bombay, India; IIT Kanpur, India; National Metallurgical Laboratory Jamshedpur, India; Institut de Chimie Séparative de Marcoule, France; Georgia Institute of Technology, USA; University of Florida, USA; and Harvard University, USA
Patents: This research group has secured two patents and applied for 25
Key Publications since 2016
Molecular Simulations: Small Manipulations for Larger Gains
Invited Talk
30/06/2016
Beena Rai,
Gupta R and Rai B. Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability
Nature Scientific Reports
20/02/2017
Rakesh Gupta
Multiscale Skin Modeling for in-silico Testing of Pharmaceuticals and Cosmetics
Annual Meeting of Skin Forum
06/05/2016
Rakesh Gupta, Balarama Sridhar, Beena Rai,
Multi-Scale Modelling in Materials Science and Engineering
National Metallurgists' Day Annual Technical Meeting
30/10/2016
Beena Rai
Modelling & Simulations based in-silico Platform for Design, Development & Testing of Drug Delivery Systems
Annual International Symposium on Drug Delivery Systems
31/01/2017
Rakesh Gupta, Balarama Sridhar, Beena Rai,
Multi-scale Modelling of Drug Release through Polymer Hydrogels
Controlled Release Society
04/05/2016
Aditya Pareek, Balarama Sridhar, Rakesh Gupta, Beena Rai, Venkataramana Runkana,
Molecular Dynamics Simulation of Skin Lipids: Effect of Chain Length of Ceramide over Bilayer Properties
The Journal of Physical Chemistry B
02/11/2016
Rakesh Gupta, Balarama Sridhar, Beena Rai
Molecular Dynamics Simulation Study of Permeation of Molecules through Skin Lipid Bilayer
The Journal of Physical Chemistry B
02/08/2016
Rakesh Gupta, Balarama Sridhar, Beena Rai
Penetration of Gold Nanoparticles through Human Skin: Unraveling Its Mechanisms at the Molecular Scale
The Journal of Physical Chemistry B
18/06/2016
Rakesh Gupta, Beena Rai
In-silico Skin Model: A Tool for Virtual Testing of Formulations
IEEE International Conference on High Performance Computing
15/11/2016
Rakesh Gupta, Balarama Sridhar, Beena Rai,
Molecular Dynamics Simulation Study of Translocation of Fullerene C60 through Skin Bilayer
Royal Society of Chemistry Nanoscale
18/02/2017
Rakesh Gupta, Beena Rai
Transdermal Cellular Membrane Penetration of Protein with Gold Nanoparticle: A Molecular Dynamics Study
Royal Society of Chemistry Physical Chemistry Chemical Physics Journal
18/02/2017
Rakesh Gupta, Beena Rai
In-Silico Skin Model: A Multiscale Simulation Study of Drug Transport
Journal of Chemical Information and Modeling
18/07/2017
Kishore Gajula, Rakesh Gupta, Balarama Sridhar, Beena Rai
Molecular mechanism of transdermal co delivery of interferon alpha protein with gold nanoparticle a molecular dynamics study
Journal of Molecular Simulation
08/08/2017
Rakesh Gupta, Beena Rai
In-silico skin: Model development, validation and predictions
Gordan Research Conference - Barrier Function of Mammalian skin
22/06/2017
Rakesh Gupta, Balarama Sridhar, Kishore Gajula, Beena Rai
An Integrated Platform for in-silico Design and Development of Transdermal Drug Delivery Systems
Annual International Symposium on Drug Delivery Systems
15/04/2017
Beena Rai, Rakesh Gupta, Balarama Sridhar, Kishore Gajula
In-silico skin: Model development, validation and predictions
Martini Summer Workshop
31/07/2017
Balarama Sridhar, Rakesh Gupta, Kishore Gajula, Beena Rai
QSAR Modeling for Prediction of Sweetness of Compounds
Indian Chemical Engineering Congress
23/11/2017
Anukrati Goel, Kishore Gajula, Rakesh Gupta, Beena Rai
Effect of Ceramide types on Bilayer Structure and Transport Properties
CompFlu
05/10/2017
Yogesh Badhe, Rakesh Gupta, Beena Rai
Multiscale Modeling of Drug Transport through Human Skin Stratum Corneum
AIChE Annual Meeting
24/08/2017
Beena Rai, Balarama Sridhar, Rakesh Gupta, Kishore Gajula
A Multi-Scale Modelling Framework of Skin: Application in Drug Transport
CompFlu
16/11/2017
Beena Rai, Rakesh Gupta, Balarama Sridhar, Kishore Gajula, Yogesh Badhe
In-silico skin: Model development and predictions
AIChE Annual Meeting
22/09/2017
Kishore Gajula, Balarama Sridhar, Rakesh Gupta, Beena Rai,
Nanocoolants for Engine Cooling System, Accepted for presentation in International conference on Heat Transfer
Fluid mechanics and Thermodynamics
14/04/2016
Deepak Shyamsunder Jain, Santosh Vasant, Beena Rai
Large Scale Synthesis of Nanocoolant,Asian Particle Technology Symposium
31/03/2017
Santosh Vasant, Deepak Shyamsunder Jain, Beena Rai
Quantitative Phase Estimation of Iron Ores Using Chemical Assays and Thermo-Gravimetric DataNational Seminar on Characterization - Importance in Mineral Industry
04/07/2016
Beena Rai, Tammishetti Venugopal, Sivakumar Subramanian, Dharmendr Kumar, Pradip,
Numerical simulations study to understand the settling behavior of iron ore slimes for effective beneficiations
Indian Chemical Engineering Congress
15/11/2016
Tammishetti Venugopal, Aditya Pareek, Venkataramana Runkana, Beena Rai,
QUANTITATIVE ESTIMATION OF MINERALS IN IRON ORES USING CHEMICAL ASSAYS AND THERMO-GRAVIMETRY ANALYSIS DATA
International Mineral Processing Congress
04/05/2016
Tammishetti Venugopal, Sivakumar Subramanian, Dharmendr Kumar, Beena Rai, Pradip
EFFECT OF GRINDING CONDITIONS ON SELECTIVE DISPERSION FLOCCULATION OF HIGH ALUMINA CONTAINING IRON ORE SLIMES
International Mineral Processing Congress
04/05/2016
Dharmendr Kumar, Tammishetti Venugopal, Beena Rai, Pradip
Design and development of Reagents for the Beneficiation of High Alumina Containing Indian Iron Ore Slimes: A Density Functional Theory Approach
International Seminar on Mineral Processing Technology
10/10/2016
Dharmendr Kumar, Vinay Jain, Pradip, Beena Rai
Selective Flocculation of Iron Ore Slimes: Results of Successful Pilot Plant Trials at Tata Steel, Noamundi
Transactions of Indian Institute of Metals
16/11/2016
Tammishetti Venugopal, Dharmendr Kumar, Beena Rai, Pradip
Modeling self-assembly of surfactants at interfaces
Current Opinion in Chemical Engineering
04/01/2017
Beena Rai, Pradip
Beneficiation of Alumina Rich Indian Iron Ore Slimes: Exploring the Selective Dispersion-Flocculation Route
National Metallurgists' Day Annual Technical Meeting
01/09/2017
Beena Rai, Vinay Jain, Tammishetti Venugopal, Dharmendr Kumar, Pradip
Evaluation of commercial reagent as selective flocculant for beneficiation of iron ore slimes
National Metallurgists' Day Annual Technical Meeting
01/09/2017
Dharmendr Kumar, Tammishetti Venugopal, Beena Rai
CHITOSAN AS A SELECTIVE FLOCCULANT FOR BENEFICIATION OF HIGH ALUMINA CONTAINING INDIAN IRON ORE SLIMES: A THEORETICAL AND EXPERIMENTAL STUDY
International Mineral Processing Congress
21/06/2018
Dharmendr Kumar, Vinay Jain, Beena Rai, Tammishetti Venugopal
EVALUATION OF A COMMERCIAL REAGENT IN THE SELECTIVE FLOCCULATION OF INDIAN IRON ORE SLIMES
International Mineral Processing Congress
21/06/2018
Dharmendr Kumar, Beena Rai, Tammishetti Venugopal
Can carboxymethyl cellulose be used as a selective flocculant for beneficiating alumina-rich iron ore slimes A density functional theory and experimental studyMinerals Engineering
22/02/2018
Dharmendr Kumar, Beena Rai, Vinay Jain
Guar gum as a selective flocculant for the beneficiation of alumina rich iron ore slimes: Density functional theory and experimental studies
Minerals Engineering
20/03/2017
Vinay Jain, Beena Rai, Pradip, Dharmendr Kumar, Tammishetti Venugopal,
Carboxymethyl Cellulose as a Green Corrosion Inhibitor for Steels- A Density Functional Theory Study
National Metallurgists' Day Annual Technical Meeting
09/04/2016
Dharmendr Kumar, Vinay Jain, Beena Rai
Search for Novel Green Corrosion Inhibitors for Copper- A Density Functional Theory Study
National Metallurgists' Day Annual Technical Meeting
04/04/2016
Vinay Jain, Beena Rai
Unravelling the mechanisms of corrosion inhibition of iron by henna extract: A density functional theory study
Corrosion Science
10/07/2018
Dharmendr Kumar, Vinay Jain, Beena Rai
Unravelling the Corrosion Inhibition Mechanism of Carboxymethyl Cellulose on Iron Surface Using DFT
CORCON
03/08/2017
Dharmendr Kumar, Vinay Jain, Beena Rai
Design and Development of Novel Corrosion Inhibitors: A Quantum Chemical and Molecular Dynamics Study
CORCON
21/08/2018
Dharmendr Kumar, Vinay Jain, Beena Rai
In-Silico Model for Predicting the Corrosion Inhibition Efficiency of Steel Inhibitors
CORROSION
31/12/2018
Abhishek Agarwal
Thiourea Derivatives as Steel Corrosion Inhibitors: Density Functional Theory and Experimental Studies
CORROSION
31/12/2018
Venkata Muralidhar K
Understanding Synergistic Effects between Corrosion Inhibitor Molecules using Density Functional Theory
CORROSION
16/12/2019
Dharmendr Kumar, Vinay Jain, Beena Rai,
Reduction of toxic thiourea usage by green and abundant guar gum for steel corrosion inhibition
CORCON
30/07/2018
Venkata Muralidhar K, Vinay Jain, Beena Rai
Materials Design in Digital Era: Challenges and Opportunities
Transactions of Indian Institute of Metals
28/04/2019
Deepak Shyamsunder Jain, Vinay Jain, Dharmendr Kumar, Beena Rai
Amino Acids as Copper Corrosion Inhibitors: A Density Functional Theory Approach
Applied Surface Science
25/02/2020
Dharmendr Kumar, Beena Rai, Vinay Jain
Operability Analysis using Manifold Computation for High Dimensional Process Systems – Steel Making (Ladle)
National Metallurgists' Day Annual Technical Meeting
03/10/2016
Jayanth Mondi, Rishabh Shukla, Sivakumar Subramanian
Process Operability Analysis of High Dimensional Systems
AIChE Annual Meeting
14/07/2017
Jayanth Mondi, Abhishek Baikadi, Sivakumar Subramanian
Design and Evaluation of Medium Gravity Separator
Asian Particle Technology Symposium
31/03/2017
Arjun P, Sivakumar Subramanian, Raviraju Vysyaraju,
Optimization of selective flocculation through particle size distribution measurements
National Metallurgists' Day Annual Technical Meeting
04/09/2017
Raviraju Vysyaraju, Arjun P, Sivakumar Subramanian,
Computational Fluid Dynamics (CFD) and Experiments Based Design of an Efficient Mixing System
Asian Particle Technology Symposium
31/03/2017
Arjun P, Beena Rai, Sivakumar Subramanian, Tammishetti Venugopal, Raviraju Vysyaraju
CFD Based Performance Comparison of Medium Gravity Closed Spiral Separator and Hydrocyclone Separator
Thermal and Fluids Engineering Conference
31/08/2017
Arjun P, Raviraju Vysyaraju, Sivakumar Subramanian
Design and Evaluation of Novel Spiral separator for beneficiation of Iron ore slime
International Seminar on Mineral Processing Technology
09/01/2018
Raviraju Vysyaraju, Arjun P, Sivakumar Subramanian
Molecular Modelling of Electrolytes for Lithium-Ion Batteries
Indian Chemical Engineering Congress
21/09/2017
Bharath R, Mahesh Mynam, Beena Rai,
Molecular Modelling of Electrolytes for Lithium-Ion Batter
Indian Chemical Engineering Congress
30/08/2017
Bharath R, Beena Rai, Mahesh Mynam
Study of Lithium Ion Battery Electrolytes: Effect of Salt Concentration
Indian Chemical Engineering Congress
30/08/2018
Sravani Repaka, Bharath R, Mahesh Mynam, Beena Rai
The Effects of External Electric Field on the Structural and Transport Properties of Electrolyte for Lithium-Ion Batteries: A Molecular Dynamics Study
Conference on Materials & Technologies for Energy Conversion and Storage
01/05/2018
Bharath R, Mahesh Mynam, Beena Rai
Effect of Temperature and Salt Concentration on Solution Behaviour of Electrolyte in Lithium Ion Battery
Conference on Materials & Technologies for Energy Conversion and Storage
01/05/2018
Mahesh Mynam, Bharath R, Beena Rai
Molecular Modelling of Lithium ion battery electrolytes
CompFlu
01/11/2019
Mahesh Mynam,
Role of Structural Symmetricity of Co-solvents in the Design of Lithium Ion Battery Electrolytes
International Conference on Advances in Chemical Engineering
22/11/2019
SURBHI KUMARI Ashutosh KUMAR, Beena Rai, Mahesh Mynam, Bharath R
Effect of temperature and salt concentration on the properties of electrolyte for sodium ion batteries
International Conference on Advances in Energy Research
01/09/2019
Bharath R, SURBHI KUMARI Ashutosh KUMAR, Mahesh Mynam, Beena Rai
Augmented Total-FETI Algorithm for Computationally Efficient Micromechanical Analysis of a Representative Volume Element
World Congress on Computational Mechanics
15/02/2018
Nagesh Hari Kulkarni, B P Gautham
In-silico design of nanoparticles for transdermal drug delivery application
Royal Society of Chemistry Nanoscale
05/02/2018
Rakesh Gupta, Beena Rai,
Impact of the ceramide subspecies on the nanostructure of stratum corneum lipids using neutron scattering and molecular dynamics simulations
Indian Chemical Engineering Congress
14/11/2018
Kishore Gajula, Rakesh Gupta, Beena Rai,
Development of molecular model of human skin ceramides and its applications in understanding the neutron diffraction experiments
Indian Chemical Engineering Congress
15/10/2018
Beena Rai, Rakesh Gupta, Yogesh Badhe
In Silico Prediction of novel Sweeteners
Indian Chemical Engineering Congress
16/10/2018
Anukrati Goel, Kishore Gajula, Rakesh Gupta, Beena Rai
In Silico Skin Model A Platform for Design and Testing of Nanomaterials
CompFlu
05/10/2018
Rakesh Gupta, Beena Rai,
Effect of surface coverage and chemistry on self-assembly of monolayer protected gold nanoparticles: a molecular dynamics simulation study
Royal Society of Chemistry Physical Chemistry Chemical Physics Journal
17/09/2018
Balarama Sridhar, Rakesh Gupta, Beena Rai
Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
Scientific Reports
12/12/2018
Rakesh Gupta, Balarama Sridhar, Beena Rai,
In-Silico Design of Permeation Enhancers for Topical & Transdermal Drug Delivery Applications
Gordan Research Conference - Barrier Function of Mammalian skin
06/06/2019
Beena Rai, Rakesh Gupta, Balarama Sridhar,
Computer-Aided Design of Nanoparticles for Transdermal Drug Delivery
Springer
22/08/2019
Rakesh Gupta, Beena Rai,
In-Silico Design of Nanoparticles/Permeation Enhancers for Topical and Transdermal Drug Delivery Applications
Gordan Research Conference - Barrier Function of Mammalian skin15/04/2019
Rakesh Gupta, Beena Rai,
Dynamic modelling of Li ion battery for SOC estimation
Indian Chemical Engineering Congress
16/10/2018
Naga Neehar Dingari, Beena Rai, Mahesh Mynam,
Rheological model for cosmetic formulation design of polymers
Indian Chemical Engineering Congress
16/10/2018
Hemalatha Jayabal, Beena Rai, Naga Neehar Dingari,
A linear viscoelastic model to understand skin mechanical behavior and for cosmetic formulation design
International Journal of Cosmetic Science
24/04/2019
Hemalatha Jayabal, Naga Neehar Dingari, Beena Rai,
Computation of critical resolved shear stress at various temperatures for Tantalum using Molecular Dynamics simulations
National Metallurgists' Day Annual Technical Meeting
01/11/2018
Shashank Mishra, Beena Rai, Soumyadipta Maiti,
Multiscale analysis of large-strain deformation behaviour of random cross-linked elastomers
Journal of Molecular Simulation
16/10/2018
Beena Rai, Soumyadipta Maiti, Shashank Mishra, Suryanaman Chaube,
Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques
Nature Scientific Reports
12/10/2019
Shashank Mishra, Soumyadipta Maiti, Balarama Sridhar, Beena Rai,
Study of Strengthening Effect due to Solid Solution and Short Range Ordering in High Entropy Alloys using Molecular Dynamics Simulations
World Congress on Integrated Computational Materials Engineering Conference
28/03/2019
Soumyadipta Maiti, Shashank Mishra, Beena Rai,
Differential Stabilization of the Metal Ligand Complexes between Organic and Aqueous Phases Drives the Selectivity of Phosphoric Acid Ligands toward Heavier Rare Earth Elements
Industrial and Engineering Chemistry Research
19/11/2018
Sriram Goverapet Srinivasan, Balarama Sridhar, Shally Gupta, Santosh Vasant, Beena Rai
Bulk and Surface DFT investigations of Inorganic Halide Perovskites Screened Using Machine Learning and Materials Property Databases
Royal Society of Chemistry Physical Chemistry Chemical Physics Journal09/08/2019
Deepak Shyamsunder Jain, Suryanaman Chaube, Prerna Khullar, Sriram Goverapet Srinivasan, Beena Rai,
Femtosecond laser fabrication of silver nanostructures on glass for surface enhanced Raman spectroscopy
Nature Scientific Reports
19/11/2019
Parama Pal,
Automated surface feature detection using fringe projection: An autoregressive modeling-based approach
Optics and Lasers in Engineering
14/05/2019
Parama Pal, Earu Banoth,
Material Recognition on an Embedded Platform Using Laser Speckle
IEEE Sensors
10/08/2019
Parama Pal, Aishwarya S N, Kartik Muralidharan,
Materials Design in Digital Era: Challenges and Opportunities
Transactions of Indian Institute of Metals
06/06/2019
Deepak Shyamsunder Jain, Rakesh Gupta, Dharmendr Kumar, Shashank Mishra, Bharath R, Mahesh Mynam, Vinay Jain, Sriram Goverapet Srinivasan, Soumyadip Mait, Beena Rai, Balarama Sridhar,
Organelle Specific Intracellular Localization of Bare PDMS Nanoparticles for Drug Delivery Applications
International Conference on Biomaterial-Based Therapeutic Engineering and Regenerative Medicine
03/07/2019
Auhin Kumar Maparu, Beena Rai,
Naturally Bio-Printed Scaffolds for Skin Tissue Engineering Applications
International Conference on Biomaterial-Based Therapeutic Engineering and Regenerative Medicine
03/07/2019
Auhin Kumar Maparu, Beena Rai
A Simple Route for Large-Scale Synthesis of Stable PDMS Nanoparticles
International Conference on Advances in Polymeric Materials and Human Healthcare
13/06/2019
Auhin Kumar Maparu, Beena Rai,
Artificial Skin: An Inspiration from Nature
International Conference on Advances in Polymeric Materials and Human Healthcare
13/06/2019
Auhin Kumar Maparu, Beena Rai,
Silicone Nanoparticles for Drug Delivery Applications
CompFlu
22/09/2018
Auhin Kumar Maparu, Beena Rai,
Synthesis of PDMS Nanoparticles for Drug Delivery Applications
Nanobioteck
21/09/2018
Auhin Kumar Maparu, Beena Rai,
Cytotoxicity and Cellular Uptake Study of Silicone Nanoparticles
Symposium on Chemical Biology and Drug Discovery
21/10/2017
Auhin Kumar Maparu, Beena Rai,
Nanoemulsion based Synthesis of Polymer Nanofibers
Asian Particle Technology Symposium
31/03/2017
Auhin Kumar Maparu, Beena Rai,
Silica-Templated Synthesis of PDMS Nanoparticles for Drug Delivery Applications
India Nano
24/11/2017
Auhin Kumar Maparu, Beena Rai,
Organelle Specific Localization of Ultra-Soft PDMS Nanoparticles for Drug Delivery
Innovation in Materials Science & Technology
24/09/2019
Auhin Kumar Maparu, Beena Rai,
Naturally Bio-Printed Artificial Skin: A Cross-Kingdom Approach
Innovation in Materials Science & Technology
24/09/2019
Auhin Kumar Maparu, Beena Rai
Prediction of ripening duration and shelf life estimation of climacteric fruits using sensing technology, AI ML models and transfer learning
International Union of Food Science and Technology and World Congress of Food Science and Technology
17/08/2020
Jayita Dutta
Metanets- Accelerated discovery and design of photonic metamaterials using deep learning
Neural Information Processing Systems
11/12/2020
P Prajith, Parama Pal, Deepak Jain3, Rinu Chacko, Beena Rai
