A software program to investigate the nucleation kinetics of solution grown crystals using MATLAB platform

Rama, S.; Dilip, C. Surendra; Perumal, Rajesh Narayana

doi:10.1016/j.cpc.2013.10.010

Cited by 8 publications

(6 citation statements)

References 19 publications

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“…In the Taylor-Couette system of butyl paraben in ethanol, the nucleation experimental work under stirring rates from 100 to 400 rpm shows that the induction time in the isothermal method decreases with increasing stirring rate, and indicates a linear correlation between the pre-exponential factor and the stirring rate, 34 A = 12.86 × stirring rate − 511.5 (15) Combining eqn (12) with the pre-exponential factor 34 (as well as stirring rates from 45 rpm to 100 rpm) extrapolated from eqn (15), the influence of the stirring rate on the metastable zone width of butyl paraben in ethanol (other factors are constant, shown in the last row of Table 2) is estimated and shown in Fig. 7(d).…”

Section: Influence Of the Experimental Conditions On The Metastable Z...mentioning

confidence: 99%

“…9 Recently the MSZW has been investigated by the polythermal method by using probability theory, [10][11][12] correlating with the isothermal method, 9,[12][13][14] and simulating with software programs. 15 MSZW is influenced by various experimental conditions such as cooling rate, 16 saturation temperature, 17,18 stirring rate 19 and solution volume. 10,11 Almost all these experimental or theoretical studies of the metastable zone width are based on approach equations, 8 with a similar form J = b 1 ΔC b 2 or J = b 1 ΔT b 2 , where the nucleation rate, J, is assumed to be linear, proportional to b 2 order of supersaturation or supercooling temperature, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Relation between metastable zone width and induction time of butyl paraben in ethanol

Yang

2015

CrystEngComm

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Section: Influence Of the Experimental Conditions On The Metastable Z...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Relation between metastable zone width and induction time of butyl paraben in ethanol

Yang

2015

CrystEngComm

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“…Using the third rank tensor, the 27 components of 3D matrix can be reduced to 10 components due to the Kleinmann symmetry. [18,19] The output from Gaussian 09 provides ten components of this matrix as βxxx, βyxx, βxyy, βyyy, βzxx, βxyz, βzyy, βxzz, βyzz, βzzz, respectively. The following equation renders the results of components of first hyperpolarizability:…”

Section: Methodsmentioning

confidence: 99%

Theoretical Investigation on Growth Kinetics and Thermodynamic Properties of Pyridine-2-Carboxylic Acid Crystals

Manopradha¹,

Rama²,

Gowri³

et al. 2019

Mechanics and Mechanical Engineering

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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 DFT-B3LYP 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.

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“…The solubility data of LF crystal is fitted to a second-order polynomial equation. [12] Correlative equation used to calculate the saturation concentration of LF crystals at any given temperature is given as…”

Section: Equilibrium Concentration Of Lf Crystalsmentioning

confidence: 99%

Studies on the Nucleation, Photoluminescence, and Photoconductivity of Semi‐Organic Lithium Fumarate Crystals

Padmasree,

Rao,

Anuradha

et al. 2023

Cryst. Res. Technol.

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Semi‐organic materials consisting of organic and inorganic semiconductors, exhibit the characteristic properties like strong optical nonlinearity and thermal stability. Lithium Fumarate (LF) is grown as a semi‐organic single crystal using lithium hydroxide and fumaric acid employing a slow evaporation method with de‐ionized water as the solvent. Classical NucleationTheory (CNT) is used to calculate the speed of LF nucleation. By altering the temperature, the thermogravimetric (TG) models, namely Coats–Redfern and Piloyan–Novikova equations are used to calculate the kinetic parameters such as enthalpy, Gibbs free energy, real heat power, and entropy of activation values. The width of the metastable zone in the LF crystal is determined by evaluating the relationship between supersaturation and temperature and it is found to exhibit a linear dependence on temperature and possess positive solubility. Lithium Fumarate's (LF) photoconductivity test shows that the grown crystal has positive photoconductivity. Photoluminescence studies conclude that Correlated Colour Temperature (CCT) values and color purity of LF crystal are suited to the green light emitting devices and flat panel displays.

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A software program to investigate the nucleation kinetics of solution grown crystals using MATLAB platform

Cited by 8 publications

References 19 publications

Relation between metastable zone width and induction time of butyl paraben in ethanol

Relation between metastable zone width and induction time of butyl paraben in ethanol

Theoretical Investigation on Growth Kinetics and Thermodynamic Properties of Pyridine-2-Carboxylic Acid Crystals

Studies on the Nucleation, Photoluminescence, and Photoconductivity of Semi‐Organic Lithium Fumarate Crystals

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