JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 121 / Issue 22 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 121, 11395 (2004); http://dx.doi.org/10.1063/1.1818679 (7 pages)

Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory

Daniel Duque, Josep C. Pàmies, and Lourdes F. Vega

Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, Campus de la Universitat, Autònoma de Barcelona, 08193 Bellaterra, Spain

(Received 16 July 2004; accepted 23 September 2004)

We perform a series of molecular dynamics simulations of Lennard-Jones chains systems, up to tetramers, in order to investigate the influence of temperature and chain length on their phase separation and interfacial properties. Simulation results serve as a test to check the accuracy of a statistical associated fluid theory (soft-SAFT) coupled with the density gradient theory. We focus on surface tension and density profiles. The simulations allow us to discuss the success and limitations of the theory and how to estimate the only adjustable parameter, the influence parameter. This parameter is obtained by fitting the surface tension, and then used to obtain the density profiles in a predictive manner. A good agreement is found if the temperature dependence of this parameter is neglected.© 2004 American Institute of Physics.

© 2004 American Institute of Physics

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

surface tension, liquid structure, liquid theory, molecular dynamics method, Lennard-Jones potential, statistical mechanics, phase separation

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1818679

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. Evans, in Fundamentals of Inhomogenous Fluids, edited by D. Henderson (Dekker, New York, 1992).

    J. W. Cahn and J. E. Hilliard, J. Chem. Phys. 28, 258 (1958)JCPSA6000028000002000258000001.

    V. P. Carey, J. Chem. Phys. 118, 5053 (2003)JCPSA6000118000011005053000001.

    J. Alejandre, Y. Duda, and S. Sokolowski, J. Chem. Phys. 118, 5635 (2003)JCPSA6000118000012005635000001.

    F. J. Blas and L. F. Vega, J. Chem. Phys. 115, 4355 (2001)JCPSA6000115000009004355000001.

    C. Herdes, J. C. Pàmies, R. M. Marcos, and L. F. Vega, J. Chem. Phys. 120, 9822 (2004)JCPSA6000120000020009822000001.

    A. Trokhymchuk and J. Alejandre, J. Chem. Phys. 111, 8510 (1999)JCPSA6000111000018008510000001.

    D. Duque and L. F. Vega, J. Chem. Phys. 121, 8611 (2004)JCPSA6000121000017008611000001.

    M. Mecke, J. Winkelmann, and J. Fischer, J. Chem. Phys. 107, 9264 (1997)JCPSA6000107000021009264000001.

    P. Orea, Y. Duda, and J. Alejandre, J. Chem. Phys. 118, 5635 (2003)JCPSA6000118000012005635000001.

    J. K. Singh, D. A. Kofke, and J. R. Errington, J. Chem. Phys. 119, 3405 (2003)JCPSA6000119000006003405000001.

    F. Goujon, P. Malfreyt, A. Boutin, and A. H. Fuchs, J. Chem. Phys. 116, 8106 (2002)JCPSA6000116000018008106000001.

    J. L. Rivera, C. McCabe, and P. T. Cummings, Phys. Rev. E 67, 011603 (2003).

    F. J. Blas and L. F. Vega, J. Chem. Phys. 109, 7405 (1998)JCPSA6000109000017007405000001.

    P. M. W. Cornelisse, C. J. Peters, and J. de Swaan Arons, J. Chem. Phys. 106, 9820 (1997)JCPSA6000106000023009820000001.

    F. Llovell, J. C. Pàmies, and L. F. Vega, J. Chem. Phys. 121, 10715 (2004)JCPSA6000121000021010715000001.

    E. Chacón, M. Reinaldo-Falagán, E. Velasco, and P. Tarazona, Phys. Rev. Lett. 87, 166101 (2001).


For access to citing articles, you need to log in.


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory
  2. Diffusion at the liquid-vapor interface
  3. Some issues on the calculation of interfacial properties by molecular simulation
  4. Self-consistent field theory of twist grain boundaries in block copolymers
  5. Sulfur hexafluoride’s liquid-vapor coexistence curve, interfacial properties, and diffusion coefficients as predicted by a simple rigid model
Go to AIP Home
Copyright © American Institute of Physics
close