Solid–liquid interfacial energy of neopentylglycol solid solution in equilibrium with succinonitrile-neopentylglycol-aminomethylpropanediol liquid

Özer, A.; Bayram, Ümit; Aksöz, Sezen; Maraşlı, Necmetti̇n

doi:10.1016/j.jcrysgro.2012.11.064

Cited by 2 publications

(1 citation statement)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…, where C T is the Turnbull coefficient which was found to be about 0.45 for most metals and 0.32 for semimetals and water. 48 Other studies showed that this coefficient, for metallic alloys, ranges from 0.13 to 1 129 or from 0.21 to 0.77 49 for a variety of molecular materials (camphene, benzene, lauric acid, stearic acid, and dibromobenzene, etc.). 49 Therefore, the value of C T seems to change with the type of materials.…”

Section: Resultsmentioning

confidence: 99%

Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State from Molecular Dynamics Simulations

Gerges

Affouard

2015

J. Phys. Chem. B

View full text Add to dashboard Cite

Molecular dynamics (MD) simulations were used to perform a comparative study of the crystallization tendency from the melt of two model pharmaceutical compounds: felodipine and nifedipine. Two crystalline polymorphs of nifedipine (N(α), N(β)) and felodipine (FI, FII) have been studied. Calculations were performed on liquid and crystal systems separately in order to determine their main physical properties (diffusivity, density, and enthalpy). A fair agreement was found between the simulation and the known experimental data confirming the ability of the force field GAFF to reproduce accurately the experimental data for both compounds. Simulations of the crystal-liquid interface enabled the determination of the melting temperature and the interfacial free energy of the different polymorphs. Guided by the classical nucleation theory (CNT) predictions and different growth mechanism models (normal, two-dimensional, and screw dislocation), the nucleation and growth rates have been determined. The present investigation particularly raises the very important role of the solid-liquid interfacial free energy and its interplay with the driving force during the crystallization. The origin of the higher crystallization tendency of nifedipine with respect to felodipine is discussed from the present computed kinetic and thermodynamical factors.

show abstract

Section: Resultsmentioning

confidence: 99%

Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State from Molecular Dynamics Simulations

Gerges

Affouard

2015

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

Thermophysical properties of NPG solid solution in the NPG–SCN organic system

Karadağ

Öztürk

Aksöz

et al. 2018

International Journal of Materials Research

View full text Add to dashboard Cite

A horizontal linear heat flow apparatus connected to an optical microscope was used to directly observe the grain boundary groove shapes of solid neopentylglycol solution equilibrated with neopentylglycol-succinonitrile eutectic liquid at a constant temperature gradient. The thermal conductivity variations with temperaure for solid neopentylglycol solution and neopentylglycol-succinonitrile eutectic solid were measured with a radial heat flow apparatus. By using the observed grain boundary groove shapes and measured values of temperature gradients and thermal conductivity of solid phase and liquid phase, the values of the Gibbs–Thomson coefficient, solid–liquid interfacial energy and grain boundary energy were determined for the solid neopentylglycol solution equilibrated with the neopentylglycol-succinonitrile eutectic liquid.

show abstract

Solid–liquid interfacial energy of neopentylglycol solid solution in equilibrium with succinonitrile-neopentylglycol-aminomethylpropanediol liquid

Cited by 2 publications

References 38 publications

Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State from Molecular Dynamics Simulations

Predictive Calculation of the Crystallization Tendency of Model Pharmaceuticals in the Supercooled State from Molecular Dynamics Simulations

Thermophysical properties of NPG solid solution in the NPG–SCN organic system

Contact Info

Product

Resources

About