Andrews Nirmala Grace

Bio: Andrews Nirmala Grace is an academic researcher from VIT University. The author has contributed to research in topics: Graphene & Cyclic voltammetry. The author has an hindex of 31, co-authored 97 publications receiving 3183 citations.

Magnesium oxide nanocubes deposited on an overhead projector sheet: synthesis and resistivity-based hydrogen sensing capability

Abstract: This work reports the growth of magnesium oxide (MgO) nanocubes by thermal chemical vapor deposition at various temperatures. The MgO nanocubes were investigated by X-ray diffraction, FESEM, EDAX, TEM and FTIR studies to study its various properties. The material is well-dispersed and has a cubical shape with an average size of 16 nm. XRD shows a face cubic centered structure, and SEM and TEM reveal nanocube morphology. The mechanism of the growth process is briefly detailed. The MgO nanocubes, if deposited on an overhead projector sheet, can be used as a chemoresistive sensor for hydrogen at a constant temperature of typically 200 °C and an applied voltage of 5 V. The sensor can detect hydrogen in the 3000 to 5000 ppm concentration range, and the lowest detectable concentration (at a signal-to-noise ratio of 3) is 3000 ppm.

Transesterification of Jatropha Oil over Ceria-Impregnated ZSM-5 for the Production of Bio-Diesel

Abstract: In this study transesterification of Triglycerides (TG) from Jatropha curcas oil (JCO) with methanol for production of biodiesel was investigated over cerium impregnated ZSM-5 catalysts. NaZSM-5 was synthesized in an alkaline medium and impregnated with cerium oxide by wet method using cerium nitrate as a source for cerium. They were characterized by X-ray diffraction (XRD), Thermogravimeteric analysis (TGA), -temperature programmed desorption, and adsorption/desorption analysis. XRD analysis showed decrease in intensity of the patterns with the increase in the ceria loading but crystallization of ceria to larger size is an evident for 10 and 15% loading. The optimal yield of transesterification process was found to be 90% under the following conditions: oil to methanol molar ratio: 1:12; temperature: ; time: 1 h; catalyst: 5 wt %. Here the yield of fatty acid methyl ester (FAME) was calculated through NMR analysis. The investigation on catalyst loading, temperature, time and reusability illustrated that these ceria impregnated NaZSM-5's were found to be selective, recyclable and could yield biodiesel at low temperature with low methanol to oil ratio due to the presence of both Lewis and Bronsted basicity. Hence, from the above study it is concluded that ceria impregnated ZSM-5 could be recognized as a potential catalysts for biodiesel production in industrial processes.

I and i

Abstract: There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality. Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Mn3O4-Graphene Hybrid as a High Capacity Anode Material for Lithium Ion Batteries

Abstract: We developed two-step solution-phase reactions to form hybrid materials of Mn3O4 nanoparticles on reduced graphene oxide (RGO) sheets for lithium ion battery applications. Mn3O4 nanoparticles grown selectively on RGO sheets over free particle growth in solution allowed for the electrically insulating Mn3O4 nanoparticles wired up to a current collector through the underlying conducting graphene network. The Mn3O4 nanoparticles formed on RGO show a high specific capacity up to ~900mAh/g near its theoretical capacity with good rate capability and cycling stability, owing to the intimate interactions between the graphene substrates and the Mn3O4 nanoparticles grown atop. The Mn3O4/RGO hybrid could be a promising candidate material for high-capacity, low-cost, and environmentally friendly anode for lithium ion batteries. Our growth-on-graphene approach should offer a new technique for design and synthesis of battery electrodes based on highly insulating materials.

Recent Advances in Inorganic Heterogeneous Electrocatalysts for Reduction of Carbon Dioxide

Abstract: In view of the climate changes caused by the continuously rising levels of atmospheric CO2 , advanced technologies associated with CO2 conversion are highly desirable. In recent decades, electrochemical reduction of CO2 has been extensively studied since it can reduce CO2 to value-added chemicals and fuels. Considering the sluggish reaction kinetics of the CO2 molecule, efficient and robust electrocatalysts are required to promote this conversion reaction. Here, recent progress and opportunities in inorganic heterogeneous electrocatalysts for CO2 reduction are discussed, from the viewpoint of both experimental and computational aspects. Based on elemental composition, the inorganic catalysts presented here are classified into four groups: metals, transition-metal oxides, transition-metal chalcogenides, and carbon-based materials. However, despite encouraging accomplishments made in this area, substantial advances in CO2 electrolysis are still needed to meet the criteria for practical applications. Therefore, in the last part, several promising strategies, including surface engineering, chemical modification, nanostructured catalysts, and composite materials, are proposed to facilitate the future development of CO2 electroreduction.