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The quantum chemical calculations for the crystal structure of 2-amino-6-methyl pyridinium barbiturate tetrahydrate (2A6MBA) were performed by Density Functional Theory (DFT) with a hybrid functional B3LYP using Gaussian 09 with 6-31G (d,p) basis set. The HOMO-LUMO energies were calculated for 2A6MBA crystal and confirms the suitability of the crystal for NLO applications. The nonlinear optical parameters such as dipole moment, polarizability, anisotropy of polarizability and first order hyperpolarizability of 2A6MBA were calculated. [ABSTRACT FROM AUTHOR]

Density functional theoretical (DFT) studies such as geometry optimization, Hirshfeld surface analysis and Mulliken charge analysis were carried out for 2-amino-6-methyl pyridinium barbiturate tetrahydrate crystals (2A6MBA) with a hybrid functional B3LYP using Gaussian 09 with 6-31G (d,p) basis set. Hirshfeld surface analysis are used to visualize and explore the intermolecular interactions by generating Hirshfeld surfaces and 2-dimensional fingerprint plot. The present work focuses on the study of intermolecular interactions in 2-amino-6-methyl pyridinium barbiturate tetrahydrate crystals and the charge distribution on various atoms of 2A6MBA. [ABSTRACT FROM AUTHOR]

Casting is the cycle of cementing of metal from the form in the ideal shape and is utilized in numerous applications like auto, airplane, and common enterprises. Magnesium is one of the carbide advertisers which can be utilized to build the carbide substance of a material. In this examination, we will contemplate the wear properties and hardness of the projecting in which magnesium is included expansion to the ordinary piece of cast iron. Regularly Magnesium can't be added to the piece of the cast iron, however here the magnesium is added distinctly to expand the carbon substance and expected to build the wear obstruction of the material. Magnesium is added by 0.04% to the typical synthesis of cast iron. The Casting has been created by sand projecting interaction. The wear test has been done in the pin-on-plate device. The wear opposition of the material has been expanded because of the expansion in the carbide substance of the material. [ABSTRACT FROM AUTHOR]

Now a days, mild steel is highly utilized material in the mechanical industry for various applications and the major problem is in enhancing its wear resistance and corrosion resistance. In the current research work, nano structured thin layer of CoW metal alloy is deposited on the surface of mild steel through electroplating technique to enhance the mechanical properties of mild steel. The procedure is carried out at constant current density of 10 mA/cm2, over a period of 60 minutes at the pH value of 6. All the coated samples were subjected to the structural and mechanical characterizations like field emission scanning electron microscope (FESEM), energy dispersive X-ray analysis (EDS), X-ray diffraction pattern (XRD) and wear analysis. The structural analysis of CoW coated mild steel reveals that the CoW coatings are crack free, bright and uniform and all the coatings exhibited the 90% of Cobalt content with 10% of Tungsten content. Through XRD result, it was concluded that all the coatings exhibited crystalline nature and found that the crystalline size was in the few tenths of nanometer with cubic crystalline structure. The wear behavior of CoW coated mild steel was analyzed using pin on disc method and it is concluded that the wear resistance of coated mild steel is greatly enhanced as compared with the uncoated mild steel. The respective frictional force coefficient, wear rate and volume loss have been calculated. The nano crystalline coatings of CoW have significantly enhanced the mechanical properties of mild steel as compared with uncoated mild steel. [ABSTRACT FROM AUTHOR]

The LPAM crystals are grown by solution growth method and are analyzed for XRD data for the lattice constants and monoclinic nature and structural explication and revealed by the elucidated data by software and identified the projection and weak interaction by Halosian and Vanderwall's consequences and shows proper anti-diabetic character based on the amino acid presence in the specimen. [ABSTRACT FROM AUTHOR]

Diabetics is the ailment and a routine medication needed for the remedial measure and DADDTC is a better tool as anti-diabetic agent and is preferred in a nano form than macro/bulk due to its IC50 data and is hygroscopic in nature and is of monoclinic in nature and having good computational symmetrical outfit by using software for the unit cell and 3D effect and Halosian effect and all. [ABSTRACT FROM AUTHOR]

In the topical times diminutive sized modules contributes necessary task in every category of relevances. One of the finest simulated such type of structures is carbon nano-tube. In the present article attempt is made to simulate the various and versatile layer of CNTs using nano-explorer contrivance and enumerate its properties for a variety of range of applications. As performed computational methods to study the structural and vibrant and properties of multiwalled carbon nanotubes (MWCNTs). Force Field Analysis, energy calculation, weak interactions of multiwalled carbon nanotubes (MWCNT) of 6,6 & 8,8 is done by mathematical approach to analyze torsional angle, dipole moment, distance parameters, length parameters and angle parameter of the specimen. [ABSTRACT FROM AUTHOR]

The BNBPP crystals are grown by solvent evaporation way and the crystals of BNBPP is having the molecular formula of C18H20N4O4, molecular weight as 356 and monoclinic system with space group P21/c and beta as 899.71o, a, b and c in Å as 6.0337, 12.9815, 11.4891 and volume as 899.90Å3 and crystals are analyzed for computational way and reported for structural enhancement and space group conformity and analyzed for bio activity for Anti-diabetic (AD) work for macro and nano scale and nano is well superior for AD work. [ABSTRACT FROM AUTHOR]

The perovskite type organic-inorganic hybrid benzyltributyl ammoniumtetrachloro manganate (II) monohydrates (BTBA-Mn) are synthesized and the single crystals are grown by slow evaporation solution growth technique. The structure of the grown crystals are confirmed by using X-ray diffraction (XRD), unit cell parameter analysis, Fourier transform Infrared (FTIR), elemental analysis and 13C-NMR spectral studies. Thermogravimetry (TG), differential thermal analysis (DTA) and differential scanning colorimetric (DSC) analysis were carried out to understand thermal stability and occurrence of phase transition. [ABSTRACT FROM AUTHOR]