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Major Research Areas NCML works on Nanomaterials Science and Technology using experimental and computational approaches. The Major focus is on "materials by design" approach towards novel functional nanomaterials for health and energy.
Nanocatalysis : Energy production and Energy storage Nanoscopically engineered graphene based precious and non-precious metal electrocatalysts are being designed and explored for energy production reactions such as Oxygenevolution, Oxygen reduction and Hydrogen evolution etc., CO2 reduction for fuel generation is being explored for enhanced energy efficieny. (Refer articles published in : Nanoscale, New Journal of Chemistry, ChemElectroChem etc.)
Nanotheranostics : Multifunctional nanodesign for targetted, bioresponsive delivery, combined chemo-photothermal therapy and biomedical imaging Multifunctional nanocomposite systems for combined therapeutics and multimodal diagnositcs are being designed and explored with in-vitro and in-vivo studies for theranostics applications. Biocompatible metal nano particles, mesoporous silica nanoparticles, Graphene nanoflakes, carbon and graphene quantum dots, liposomes are few of the components used in constructing these multifunctional materials. Bioresponsive nanogates are designed with biomolecules and quanutm dots for targetted safe delivery of anticancer drugs such as Doxorubicin. (Refer articles published in : Bioconjugate Chemistry, Nanoscale, ACS, applied bio materials etc.,)
Functional nanocomposites for Biomedical applications 3D scaffolds designed with engineered nanocarbon hydrogel structures along with artificial bone like minerals are investigated for bone tissue engineering. A recent addition is high load bearing bioactive glasses for bone crafts and fillers. Materials synthesis, structure property correlation along with in-vitro and in-vivo studies are carried out yielding to several patents and publications. (Refer articles published in Nanoscale, Carbon etc.,)
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MULFUNDDS: Photothermally triggereable mesoporous inorganic targeted drug delivery system.png) Use of the photothermal properties of metal nanoparticles in nanomedicine has been an emerging area of research in which gold nanorods (AuNRs) with higher aspect ratio is a highly promising. Higher atomic number, non-toxicity, longer circulation time, tunability to suitable aspect ratios are few of the advantages of AuNRs over the other photothermal contrast agents. Using porous inorganic materials as drug delivery systems (DDS) is a parallel area. Mesoporous silica is an excellent candidate for DDS application due to several advantages viz., large surface area, well ordered uniform pore size, high pore volume, high biocompatibility, high inertness, low cytoxicity, accidental release proof, high chemical and thermal stability, and compatibility with ligand biomolecules such as folic acid on its surface. The work combines the above two areas and also adding a novelty by introducing the targeting probability making the material to qualify for advanced photothermally triggerable targeted DDSs in treating cancer.
We work on the fabrication of targeting ligand anchored nanoparticles of mesoporous silica that are integrated with highly monodispersed AuNRs with high aspect ratios (>3). As the light absorbed and scattered by gold nanorods depends on the aspect ratio of gold nano rods and thickness of the sphere, immuno-targeted gold nanorods coated mesoporous inorganic nanoshell is engineered to absorb light in the NIR region (650-900 nm). The fabrication involves following steps (i) selective synthesis of gold nanorods with desirable aspect ratio (ii) integration of AuNR with mesoporous materials synthesis and (iii) functionalizing the silica with linker and targeting ligand molecules. Several optimizations were carried out for he best possible process with high control on reproducibility has been achieved. The product characterizations normally includes physicochemical techniques such as SEM, TEM, EDX, IR, NMR, TG, DTA, BET, NIR etc, at different stages to confirm the development and also overall after the full synthesis. We acquired a much deeper insight of physiochemical nature of the material and its photothermal behavior with the focus in DDS applications
3DGRAFUN: 3D Graphene nano structures for energy storage, electrochemical and electrocatalytic applications Due to its highest degrees of conductivity, strength, transparency and thinness, graphene and its oxides are finding appealing interest in developing new materials. In our group, in combination with morphology controlled high surface area inorganic components, remarkable nanohybrid materials with tunable semi-conductance have been created. A spectrum of characterization reveals their high potential for applications where challenging electrical isolations at nanoscopic domains are demanded such as super/ultra-capacitors. This interesting case of invention of a novel near-ambient way of making 3D graphene material has led to filing a patent recently. This simple and fast method to make 3D graphene has potentiality for its large scale production which is still considered to be a difficult task. An activated self-assembly mechanism (supported through DFT based first principle calculations) observed to make this possible. By this way, it allows to fine tune its electrical conductivity up to about 4 - 5 orders of magnitude. The fabrication through stacking the highly conducting GO and poorly conducting inorganic layer alternatively in nanometric dimensions increases its potential to be used as super/ultra-capacitors. A confinement experiment of magnetic nanoparticles showed a further larger scope for material confinement and isolation at nanoscale. In addition, a great deal of mechanistic understanding has been achieved through a concerted approach using molecular spectroscopies and density functional theory based quantum chemical calculations on the direct dimensional conversions of layered carbon materials that has resulted in high quality publications.
CALIXDFT: Host guest interactions in Calixarene for metal complexing in nuclear applicationsFirst Principle Investigations on Host-Guest Interactions  We study host-guest interactions with various hosts such as Zeolites, Calixarenes, 3D carbons etc., using Density Functional Theory (DFT) based computational approaches. This includes objective such as how the structural aspects of the host and guest can influence their interactions for constructive and non-constructive human exploitation. Zeolites and mesoporous silicates are industrially well-known. However, the information about how its structural features largely influence their performances are yet not fully clear. We do extensive studies on such investigations especially with respect to the charge compensating cation present in the system and its influence on its stability and so on. Similarly, Calixarenes, a unique class of supramolecular compounds and their derivatives are widely employed for the extraction of toxic, heavy and radioactive metals. For instance functionalized systems such as Hexasulphonatedcalix[6]arenes (SCX) are promising systems for metal extraction as they are water soluble. Using DFT studies we understand (i) the structures - stability issues of the ligand-calixarene pairs and (ii) their complexation behavior with various industrially important metals such as Th and Zr. 2D and 3D graphene systems for their chemical functionalizations are of our interest too. The strong pi surface of such systems are characteristics for thei electrochemical and optical performances and they can be functionalized for various applications including catalysis, chemical sensing etc., We study the interactions of ligands such as organic polypyridines or inorganic silanes and silicates on the 2D and 3D graphene systems to understand their influence in changing their electrochemical and mechanical properties. The aim is to find best performing materials for clean energy production and storage.
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