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

Abstract

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.

Characterizing the bifurcating configuration of hydrogen bonding network in interfacial liquid water and its adhesion on solid surfaces

“…Eqn (9) bridges the gap between the macroscopic interfacial property of W adh , which is experimentally accessible, and the microscopic parameter 3 SL of the depth of the Lennard-Jones potential well. Following the standard algorithm to calculate each component of interfacial tensions, 46 we calculated W adh for different 3 SL . Fig.…”

Wetting Transition of Ionic Substrate by Modulating Surface Charge Distribution

“…The value of interfacial tension determines the surface wettability. When the interfacial tension is greater than zero, the substrate surface is solvophobic; otherwise, it is solvophilic. − Here, three representative charge values are considered, i.e., Q = 0.4, 0.5, and 0.6. It appears that disregarding the magnitude of charge quantity, the interfacial tensions present similar oscillative behaviors when varying the charge interval.…”

Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability

“…Whereas the calculation of the liquid-vapor and liquid-liquid interfacial tensions is now under control, 19 the prediction of the solid-liquid interfacial tension by molecular simulations is much more challenging and as a result much less widespread. [20][21][22][23][24] Indeed, the calculation of the interfacial tension from two-phase simulations has been applied to different liquid-vapour [25][26][27][28] and liquid-liquid 29 planar interfaces through the mechanical 30,31 and thermodynamical 32 routes, and the dependencies of the surface tension on the temperature, pressure, and composition have been successfully reproduced by the two-phase simulations. 33 We propose here to apply the thermodynamics definition of the interfacial tension to predict the graphene-methane surface tension.…”