IDEAS home Printed from https://ideas.repec.org/a/eee/phsmap/v350y2005i2p315-337.html
   My bibliography  Save this article

Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients

Author

Listed:
  • Galliero, Guillaume
  • Medvedev, Oleg O.
  • Shapiro, Alexander A.

Abstract

Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard–Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, are consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled fluctuation theory and molecular dynamics scheme exhibit consistent trends and average deviations from experimental data around 10–20%.

Suggested Citation

  • Galliero, Guillaume & Medvedev, Oleg O. & Shapiro, Alexander A., 2005. "Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 350(2), pages 315-337.
    • Handle: RePEc:eee:phsmap:v:350:y:2005:i:2:p:315-337
    DOI: 10.1016/j.physa.2004.11.011
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0378437104014177
    Download Restriction: Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000
    File URL: https://libkey.io/10.1016/j.physa.2004.11.011?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    References listed on IDEAS

    as
    1. Buijs, R. & Sluijs, E. M. & Verhaak, P. F. M., 1984. "Byrne and Long: A classification for rating the interview style of doctors," Social Science & Medicine, Elsevier, vol. 19(7), pages 683-690, January.
    2. Hutchinson, Bertram, 1973. "Social Status in Dublin: Marriage, Mobility and First Employment," Research Series, Economic and Social Research Institute (ESRI), number GRS67.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Whelan, Christopher T. & Whelan, Brendan J., 1984. "Social Mobility in the Republic of Ireland: A Comparative Perspective," Research Series, Economic and Social Research Institute (ESRI), number GRS116.
    2. Stanley, H.E. & Angell, C.A. & Essmann, U. & Hemmati, M. & Poole, P.H. & Sciortino, F., 1994. "Is there a second critical point in liquid water?," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 205(1), pages 122-139.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:phsmap:v:350:y:2005:i:2:p:315-337. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/physica-a-statistical-mechpplications/ .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.