Liquid-vapor coexistence for nanoparticles of various size

• Published in: The Journal of chemical physics Vol. 129; no. 16; p. 164504
• Main Authors: In' t Veld, Pieter J, Horsch, Mark A, Lechman, Jeremy B, Grest, Gary S
• Format: Journal Article
• Language: English
• Published: United States 28.10.2008
• ISSN: 1089-7690
• DOI: 10.1063/1.2996513

We present molecular dynamics simulations of the liquid-vapor phase coexistence of pure nanoparticle systems with three different model nanoparticle interactions. Our simulations show that the form of the interaction potential between nanoparticles strongly influences their coexistence behavior. For nanoparticles interacting with an integrated Lennard-Jones potential, the critical temperature and critical density increase with increasing particle size. In contrast, nanoparticles interacting via a Lennard-Jones potential shifted to the surface of the nanoparticle do not exhibit the expected size dependence of the phase diagram. For this model, the critical temperature decreases with increasing nanoparticle size. Similar results were observed for composite nanoparticles, with the interactions truncated at a finite distance.