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

• Autorzy: Manopradha N. , Rama S. , Gowri S. , Kirubavathi K. , Selvaraju K.

Identyfikatory

DOI

10.2478/mme-2019-0004

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

nucleation kinetics; growth from solution; DFT

PL

kinetyka zarodkowania; wzrost z roztworu; DFT

• Wydawca: Wydawnictwo Politechniki Łódzkiej
• Czasopismo: Mechanics and Mechanical Engineering
• Rocznik: 2019
• Tom: Vol. 23, nr 1
• Strony: 23--27
• Opis fizyczny: Bibliogr. 25 poz., il. kolor., wykr.

Twórcy

autor

Manopradha N.

• Department of Physics, Cauvery College for Women, Tiruchirappalli - 620 018, India

autor

Rama S.

• Department of Physics, Agni College of Technology, Chennai - 600 130, India

autor

Gowri S.

• Department of Physics, Cauvery College for Women, Tiruchirappalli - 620 018, India

autor

Kirubavathi K.

• PG & Research Department of Physics, Govt. Arts College, Ariyalur - 621 713, India

autor

Selvaraju K.

• PG & Research Department of Physics, Govt. Arts College, Ariyalur - 621 713, India

Bibliografia

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Uwagi

Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).