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.

New Method for the Synthesis of 2D Vanadium Nitride (MXene) and Its Application as a Supercapacitor Electrode.

Abstract: MXenes are the class of two-dimensional transition metal carbides and nitrides that exhibit unique properties and are used in a multitude of applications such as biosensors, water purification, electromagnetic interference shielding, electrocatalysis, supercapacitors, and so forth. Carbide-based MXenes are being widely explored, whereas investigations on nitride-based ones are seldom. Among the nitride-based MXenes obtained from their MAX phases, only Ti4N3 and Ti2N are reported so far. Herein, we report a novel synthesis of V2NT x (T x is the surface termination) obtained by the selective removal of "Al" from V2AlN by immersing powders of V2AlN in the LiF-HCl mixture (salt-acid etching) followed by sonication to obtain V2NT x (T x = -F, -O) MXene which is then delaminated using the dimethyl sulfoxide solvent. The V2NT x MXene is characterized by X-ray diffraction studies, field emission scanning electron microscope imaging, energy-dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, and high-resolution transmission electron microscope imaging. Supercapacitor electrodes are prepared using V2NT x MXenes and their electrochemical performances are examined by cyclic voltammetry, galvanostatic charge/discharge measurement, and electrochemical impedance spectroscopy. The V2NT x MXene electrode exhibits a specific capacitance of 112.8 F/g at a current density of 1.85 mA/cm2 with an energy and power density of 15.66 W h/kg and 3748.4 W/kg, respectively, in 3.5 M KOH aqueous electrolyte. The electrode exhibits an excellent capacitance retention of 96% even after 10,000 charge/discharge cycles. An asymmetric supercapacitor fabricated with V2NT x as a negative electrode and Mn3O4 nanowalls as a positive electrode helps obtain a cell voltage of 1.8 V in aqueous KOH electrolyte.

Facile Synthesis and Electrochemical Properties of Co3S4-Nitrogen-Doped Graphene Nanocomposites for Supercapacitor Applications

Abstract: Nanocomposites of Co3S4 grown on nitrogen-doped graphene (NG) (Co3S4-NG) have been prepared at various concentrations of NG. The supercapacitive behaviors of the developed nanocomposites were assessed with cyclic voltammetry and galvanostatic charge discharge techniques. The nanocomposites exhibit excellent capacitive behavior with a high specific capacitance of 2427 F/g at 2 mV/s in Co3S4-NG-7 composite (7 indicates the percentage weight ratio of NG). The superior electrochemical performances could be due to synergistic effects between Co3S4 and NG, high charge mobility and good flexibility of graphene structures. These results indicate that the developed hybrid materials are promising candidates for high performance energy applications.

Thermostatic properties of nitrate molten salts and their solar and eutectic mixtures.

Abstract: Nitrate molten salts are extensively used for sensible heat storage in Concentrated Solar Power (CSP) plants and thermal energy storage (TES) systems They are the most promising materials for latent heat storage applications By combining classical molecular dynamics and differential scanning calorimetry experiments, we present a systematic study of all thermostatic, high temperature properties of pure KNO3 and NaNO3 salts and their eutectic and "solar salt" mixtures, technologically relevant We first study, in solid and liquid regimes, their mass densities, enthalpies, thermal expansion coefficients and isothermal compressibilities We then analyze the cP and cV specific heats of the pure salts and of the liquid phase of the mixtures Our theoretical results allow to resolve a long-standing experimental uncertainty about the cP(T) thermal behaviour of these systems In particular, they revisit empirical laws on the cP(T) behaviour, extensively used at industrial level in the design of TES components employing the "solar salt" as main storage material Our findings, numerically precise and internally consistent, can be used as a reference for the development of innovative nanomaterials based on nitrate molten salts, crucial in technologies as CSP, waste heat recovery, and advanced adiabatic compressed air energy storage

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.