Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
3.1. Thermodynamic Properties of the Models
3.1.1. Thermodynamics of Pure Alkanes
3.1.2. Thermodynamics of Alkane–Water Systems
3.2. Interfacial Orientation of Liquid Alkanes is Controlled by the Strength of Attraction to the Other Phase
3.3. Strength of the Alkane–Solvent Attraction Determines Whether Alkanes Crystallize through Heterogeneous or Homogeneous Nucleation
3.4. The Sign and Magnitude of the Binding Free Energy of the Alkane Crystal to the Surface Determine Whether the Crystal Nucleation is Homogeneous, Heterogeneous, or There Is Surface Freezing
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Alkane | Tm (K) a | Exp. Tm (K) | γlv (mJ·m−2) | Exp. γlv (mJ·m−2) | γlw (mJ·m−2) | Exp. γlw (mJ·m−2) |
---|---|---|---|---|---|---|
Nonane | 219 ± 2 | 219.5 ± 0.5 b | 14 ± 1 c | 22.70 e | 54 ± 1 c | 52.4 e |
Hexadecane | 289 ± 2 | 291 ± 1 b | 18 ± 1 d | 26.26 f | 55 ± 1 c | 55.2 e |
Eicosane | 309 ± 2 | 310 ± 1 b | 19 ± 1 d | 27.62 f | 58 ± 1 c | 56.7 g |
Nonane Model | Tm (K) | γlv (mJ·m−2) | ΔHvap (kcal·mol−1) | ΔHm (kcal·mol−1) | ΔSm (cal K−1·mol−1) |
---|---|---|---|---|---|
OPLS | 307 ± 2 a | 23 ± 1 c | 12.70 e | 4.25 g | 13.9 |
PYS | 219 ± 2 a | 14 ± 1 c | 11.19 e | 3.50 h | 15.9 |
Experiment | 219.5 ± 0.5 b | 22.7 d | 11.16 f | 3.59 i | 16.4 |
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Qiu, Y.; Molinero, V. Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms. Crystals 2017, 7, 86. https://doi.org/10.3390/cryst7030086
Qiu Y, Molinero V. Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms. Crystals. 2017; 7(3):86. https://doi.org/10.3390/cryst7030086
Chicago/Turabian StyleQiu, Yuqing, and Valeria Molinero. 2017. "Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms" Crystals 7, no. 3: 86. https://doi.org/10.3390/cryst7030086