A molecular dynamics study to determine the solid-liquid interfacial tension using test area simulation method (TASM)

AR Nair and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 137, 084702 (2012).

DOI: 10.1063/1.4746750

Molecular dynamics (MD) studies on heat transfer from a heated nanoparticle into the surrounding fluid have indicated that the fluid next to a spherical nanoparticle can get heated well above its boiling point without observing a phase change, while a contradicting behavior was observed for a flat surface-fluid interface. Another interesting observation is that the critical heat flux was found to increase with increase in the wetting characteristics of solid. Thus, the interfacial tension or free energy of solid-liquid interface could play a pivotal role in the mechanism of heat transfer. A recent study by Gloor et al. J. Chem. Phys. 123, 134703 (2005) has proposed test area simulation method (TASM) for the determination of interfacial tension. The present study involves the determination and the comparison of solid-liquid interfacial tension for planar and spherical interfaces using MD based on TASM and analyze the results. A higher interfacial tension value is observed for spherical nanoparticle fluid interface compared to flat surface fluid interface. The results also indicate that the solid-liquid interfacial tension is a size and temperature dependent property. The results from this study are also expected to give better insights into the possible reasons for the observed differences in the thermal transport for spherical nanoparticle-liquid interface compared to planar-liquid interface. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4746750

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