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Author: search.filters.author.Praveena, G

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    EXPLORING THE STRUCTURE AND STABILITY OF Β-DIPEPTIDE – A QUANTUM CHEMICAL AND MOLECULAR DYNAMICS STUDY
    (Indian Journal of Pure & Applied Physics, 2018-07) Abiram, A; Praveena, G
    Density functional theory (DFT) calculations followed by molecular dynamics study has been performed to analyze the structure and stability of β-dipeptide structures in aqueous medium. From DFT study, three local minima with folded conformations and one local minimum with unfolded conformation have been identified. In gas phase, the most stable β-dipeptide has a folded conformation with a weak hydrogen bonding. The interaction of water molecules, approximated from the first solvation shell, also confirms the folded conformation to be the most stable structure. The DFT optimized β-dipeptide conformers have been simulated in explicit water to evaluate the tendency of folded and unfolded state formation. Simulations confirmed the transition of the structure from folded to unfolded and vice versa and further indicated the former to happen rapidly within a few pico second time scale.
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    TAMARIND SEED SKIN-DERIVED FIBER-LIKE CARBON NANOSTRUCTURES AS NOVEL ANODE MATERIAL FOR LITHIUM-ION BATTERY
    (Springer Link, 2018-03-02) Sumit Ranjan, Sahu; Parimala Devi, D; Phanikumar, V V N; Ramesh, T; Rajalakshmi, N; Praveena, G; Prakash, R; Bijoy, Das; Gopalan, R
    Demand of low-cost carbonaceous anode materials for lithium-ion batteries has led to the development of anode materials from different bio-sources. In this regard, tamarind seed (skin) was used as a precursor to prepare disordered carbon as an anode material for lithium-ion batteries. The carbon was prepared through simple hydrothermal method and was characterized by X-ray diffraction (XRD), Raman spectroscopy, Brunauer–Emmett–Teller (BET) measurements, field emission scanning electron microscopy (FE-SEM), and transmission electron microscopy (TEM) techniques. It exhibited amorphous carbon particles arranged in a fiber-like morphology with high surface area of 508 m2 g−1. The binder content was optimized for the carbon to achieve high and stable capacity. Electrochemical performance of the as-prepared carbon with optimized binder content showed a stable reversible specific capacity of 224 mAhg−1 after 300 cycles at 1 C-rate. The stable cycling performance of carbon at high current rate is explained by electrochemical impedance spectroscopy (EIS) and FE-SEM data of cycled electrodes. The low cost and stable specific capacity make the carbon as potential anode material for lithium-ion battery.