Size dependence and effect of potential parameters on properties of nano-cavities in liquid xenon using molecular dynamics simulation

Akbarzadeh, H ; Sharif University of Technology | 2011

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  1. Type of Document: Article
  2. DOI: 10.1016/j.chemphys.2011.01.007
  3. Publisher: 2011
  4. Abstract:
  5. We have investigated the size dependence of a nano-cavity properties produced in a Xe fluid using molecular dynamics simulations. We have created a nano-cavity of different sizes at 170 and 200 K (cavities diameters are within 1-10 nm). Liquid pressure, vapor pressure and surface tension of the nano-cavity for some given values of diameter are calculated. Within 1-10 nm cavity diameter, we have observed two opposite behavior for dependency of surface tension on the cavity diameter: for the range of 1-5 nm, it increases with the diameter, while, for the range of 5-10 nm remains constant. Also, the value of liquid pressure becomes less negative, when the size of cavity increases. Vapor pressure in the cavity was found to be independent of cavity size. In this paper, we have also studied the effects of Lennard-Jones potential parameters on the surface tension (while temperature and cavity radius are held constant)
  6. Keywords:
  7. Lennard-Jones liquid ; Molecular-dynamics ; Nano-cavity
  8. Source: Chemical Physics ; Volume 381, Issue 1-3 , March , 2011 , Pages 44-48 ; 03010104 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0301010411000255