Dealloyed gold nanoparticles can be synthesized by selectively dissolving Ag from gold-silver alloy nanoparticles through the well-known process of dealloying. These nanoparticles exhibit remarkable catalytic activity towards the CO oxidation reaction owing to their large specific surface area, presence of rough surfaces that contain a high density of catalytically-active sites, and synergistic effects arising from the residual Ag leftover from the dealloying process.

Microkinetic modeling is powerful tool in heterogeneous catalysis, as it quantitatively merges fundamental surface chemistry principles with experimental data, avoiding the need for prior assumptions about rate-determining steps (RDS), quasi-equilibrated steps, or most abundant reaction intermediates (MARI). This project focuses on modeling of green, heterogeneously catalyzed reactions that generate H2 and syngas (H2 + CO), such as dry reforming of methane (DRM).

Utilization of CO2 as a renewable feedstock to produce fuels/chemicals is a potential way to mitigate the effects of anthropogenic climate change. However, CO2 conversion technologies are still at a nascent stage and are limited by several technical challenges. Development of active, selective, and stable heterogeneous catalysts is key to the development of such technologies. This project will focus on the synthesis of tailor-made catalysts for the catalytic conversion of carbon dioxide into value-added chemicals or syngas or solid carbon with/without light irradiation.

Utilization of CO2 as a renewable feedstock to produce fuels/chemicals is a potential way to mitigate the effects of anthropogenic climate change. However, CO2 conversion technologies are still at a nascent stage and are limited by several technical challenges. Development of active, selective, and stable heterogeneous catalysts is key to the development of such technologies. This project will focus on the synthesis of tailor-made catalysts for the catalytic conversion of carbon dioxide into value-added chemicals or syngas or solid carbon with/without light irradiation.

In this project, the aim is to model deformation of synthetic biomimetic hydrogels – in the presence of loaded with animal cells. The hydrogel acts as an extracellular matrix. computational and theoretical analyses of the molecular deformation of polymer networks in the presence of solvent. The required background is Basic ChE or similar background sound college level Mathematics, with a good understanding in Thermodynamics and Statistical Mechanics. Background in Polymers would be good, but is not required.

(Theoretical and Computational)

In this project, the aim is to understand quantitatively the molecular elasticity of biopolymers with potential engineering applications. The first example is Spider Dragline Silk, which may be several times stronger than steel (after normalizing the density). The work involves computational and theoretical analyses of the molecular structure of the biopolymer system. The work involves some coding, but is mostly theory development.

We develop usable, closed form, but accurate molecular models as well as elasticity relationships for real polymers, incorporating structural aspects. The applications include synthetic as well as high performance Bio-sourced polymers. The required background is Basic ChE or similar background, with a good understanding in Thermodynamics and Statistical Mechanics. Background in Polymers would be good, but is not required.

(Theoretical and Computational)

We have developed a house-hold scale (16 litre), water purification device, based on nanoparticle-impregnated activated carbon (AC) composite, for disinfection of drinking water. It works by killing of microorganisms by metallic nanoparticles in the composite, whilst the AC part of the composite removes other organic and inorganic pollutants from water. This gives clean, drinking water, in our gravity-driven device, which does not need any electricity to flow water or kill microbes, as in a UV-lamp of a traditional filter, thereby saving energy.

Continuous monitoring of water quality parameters, like total dissolved solids, heavy metals, inorganic ions, organic pollutants etc.is an important measurement, to ascertain quality and use of a water body. This is critical for both a flowing water-stream (river, canal) or a stagnant water-pool, like a lake. To that end, in this project, one has to work with chemical reagants, which have been tested with both synthetic and field-water samples, for various species, like arsenic, fluoride, chromium, iron etc.

Here, molecular dynamics simulations are performed using open source software package GROMACS to investigate the use of phase change materials for capture of carbon dioxide.