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Theoretical investigation on growth kinetics and thermodynamic properties of pyridine-2-carboxylic acid crystals

Manopradha N., Rama S., Gowri S., Kirubavathi K., Selvaraju K.

Mechanics and Mechanical Engineering

2019

Vol. 23, nr 1

23--27

This work illustrates the significance of kinetic parameters of nucleation and thermal decomposition for Pyridine-2-carboxylic acid crystals. In the interest of maximizing the growth condition for the production of single crystals, nucleation parameters such as interfacial energy (σ), volume free energy (ΔGv), critical energy barrier for nucleation (ΔG*), radius of the critical nucleus (r*) and nucleation rate (J) were determined from the classical nucleation theory of solubility-enthalpy relation. The optimized geometry of the compound was computed from the DFTB3LYP gradient calculations employing 6-31G(d,p) basis set and its vibrational frequencies were evaluated. Based on the vibrational analysis, the thermodynamic parameters were obtained and the correlative equations between these thermodynamic properties and variation in temperatures were also reported.

Effect of dicarboxylic acid dopant on ADP crystal by slow evaporation method

Aarthi J., Gowri S., Sornambal M.

Mechanics and Mechanical Engineering

2018

Vol. 22, nr 4

1261--1271

Influence of dicarboxylic acid dopant on growth and characterization of ADP crystal were grown by slow evaporation technique at room temperature. The transparent (ADFU) crystals are yield after a period of 15 days. The X-ray diffraction study reveals that ADFU crystal belongs to tetragonal system. The vibrational modes of grown crystal were confirmed by FTIR spectral analysis. In UV-Vis spectral analysis the absorbance is low than pure ADP which reveals that NLO active of grown crystal is more. The emission spectrum of grown crystal was studied using fluorescence spectral analysis. The nonlinear optical property was analyzed using Kurtz-Perry technique, the SHG effciency of ADFU crystal has much higher than that of pure ADP. The mechanical behavior includes binding nature and strength for the grown crystal was investigated by Vickers microhardness test.