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.

Synthesis of NiS–Graphene Nanocomposites and its Electrochemical Performance for Supercapacitors

Abstract: The aim of this work is to synthesize nickel sulfide–graphene (NiS/G) nanocomposites with different compositions and to analyze the structural and electrochemical capacity and compatibility for the...

Temperature Optimized Ammonia and Ethanol Sensing Using Ce Doped Tin Oxide Thin Films in a Novel Flow Metric Gas Sensing Chamber

Abstract: A simple process of gas sensing is represented here using Ce doped tin oxide nanomaterial based thin film sensor. A novel flow metric gas chamber has been designed and utilized for gas sensing. Doping plays a vital role in enhancing the sensing properties of nanomaterials. Ce doped tin oxide was prepared by hydrothermal method and the same has been used to fabricate a thin film for sensing. The microstructure and morphology of the prepared materials were analysed by SEM, XRD, and FTIR analysis. The SEM images clearly show that doping can clamp down the growth of the large crystallites and can lead to large agglomeration spheres. Thin film gas sensors were formed from undoped pure SnO2 and Ce doped SnO2. The sensors were exposed to ammonia and ethanol gases. The responses of the sensors to different concentrations (50–500 ppm) of ammonia and ethanol at different operating temperatures (225°C–500°C) were studied. Results show that a good sensitivity towards ammonia was obtained with Ce doped SnO2 thin film sensor at an optimal operating temperature of 325°C. The Ce doped sensor also showed good selectivity towards ammonia when compared with ethanol. Pure SnO2 showed good sensitivity with ethanol when compared with Ce doped SnO2 thin film sensor. Response time of the sensor and its stability were also studied.

Nano-MOF-5 (Zn) Derived Porous Carbon as Support Electrocatalyst for Hydrogen Evolution Reaction

Abstract: The design of an efficient electrocatalyst with controlled morphology and structural characteristics remain a challenging task for advanced electrochemical hydrogen evolution reaction (HER). Herein a simple method is utilized to improve the HER activity by introducing Fe/Pt bimetallic nanoparticles supported on highly porous carbon (PC) viz. one step carbonization of Nano‐MOF‐5(Zn) as precursor (metal organic framework). The as prepared Nano MOF‐5(Zn), Fe/Pt−PC and PC derived from MOF were characterized by various techniques like X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, BET (nitrogen adsorption/desorption isotherms) and Field emission scanning electron microscopy (FE‐SEM). The developed Fe−Pt/PC exhibits an optimal HER performance with low overpotential (85.4 mV) and a Tafel slope of 42.4 mV dec−1. The electrochemical results show that the developed material provides a viable approach for developing inexpensive Pt‐based catalyst for HER.

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.