Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods

Y.-G. Tao, W.K. Otter, den, J.T. Padding, J.K.G. Dhont, W.J. Briels

    Research output: Contribution to journalArticleAcademicpeer-review

    41 Citations (Scopus)
    211 Downloads (Pure)

    Abstract

    Recently a microscopic theory for the dynamics of suspensions of long thin rigid rods was presented, confirming and expanding the well-known theory by Doi and Edwards [The Theory of Polymer Dynamics (Clarendon, Oxford, 1986)] and Kuzuu [J. Phys. Soc. Jpn. 52, 3486 (1983)]. Here this theory is put to the test by comparing it against computer simulations. A Brownian dynamics simulation program was developed to follow the dynamics of the rods, with a length over a diameter ratio of 60, on the Smoluchowski time scale. The model accounts for excluded volume interactions between rods, but neglects hydrodynamic interactions. The self-rotational diffusion coefficients Dr (f) of the rods were calculated by standard methods and by a new, more efficient method based on calculating average restoring torques. Collective decay of orientational order was calculated by means of equilibrium and nonequilibrium simulations. Our results show that, for the currently accessible volume fractions, the decay times in both cases are virtually identical. Moreover, the observed decay of diffusion coefficients with volume fraction is much quicker than predicted by the theory, which is attributed to an oversimplification of dynamic correlations in the theory. © 2005 American Institute of Physics.
    Original languageEnglish
    Article number244903
    Pages (from-to)244903-1/10
    JournalJournal of Chemical Physics
    Volume122
    Issue number24
    DOIs
    Publication statusPublished - 2005

    Fingerprint

    rods
    diffusion coefficient
    Computer simulation
    Volume fraction
    simulation
    decay
    Suspensions
    Polymers
    Torque
    Hydrodynamics
    Physics
    torque
    computerized simulation
    hydrodynamics
    interactions
    physics
    polymers

    Cite this

    Tao, Y-G., Otter, den, W. K., Padding, J. T., Dhont, J. K. G., & Briels, W. J. (2005). Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods. Journal of Chemical Physics, 122(24), 244903-1/10. [244903]. https://doi.org/10.1063/1.1940031
    Tao, Y.-G. ; Otter, den, W.K. ; Padding, J.T. ; Dhont, J.K.G. ; Briels, W.J. / Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods. In: Journal of Chemical Physics. 2005 ; Vol. 122, No. 24. pp. 244903-1/10.
    @article{16edc5fd3b9f40e58b0796ff56628175,
    title = "Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods",
    abstract = "Recently a microscopic theory for the dynamics of suspensions of long thin rigid rods was presented, confirming and expanding the well-known theory by Doi and Edwards [The Theory of Polymer Dynamics (Clarendon, Oxford, 1986)] and Kuzuu [J. Phys. Soc. Jpn. 52, 3486 (1983)]. Here this theory is put to the test by comparing it against computer simulations. A Brownian dynamics simulation program was developed to follow the dynamics of the rods, with a length over a diameter ratio of 60, on the Smoluchowski time scale. The model accounts for excluded volume interactions between rods, but neglects hydrodynamic interactions. The self-rotational diffusion coefficients Dr (f) of the rods were calculated by standard methods and by a new, more efficient method based on calculating average restoring torques. Collective decay of orientational order was calculated by means of equilibrium and nonequilibrium simulations. Our results show that, for the currently accessible volume fractions, the decay times in both cases are virtually identical. Moreover, the observed decay of diffusion coefficients with volume fraction is much quicker than predicted by the theory, which is attributed to an oversimplification of dynamic correlations in the theory. {\circledC} 2005 American Institute of Physics.",
    author = "Y.-G. Tao and {Otter, den}, W.K. and J.T. Padding and J.K.G. Dhont and W.J. Briels",
    year = "2005",
    doi = "10.1063/1.1940031",
    language = "English",
    volume = "122",
    pages = "244903--1/10",
    journal = "Journal of Chemical Physics",
    issn = "0021-9606",
    publisher = "American Chemical Society",
    number = "24",

    }

    Tao, Y-G, Otter, den, WK, Padding, JT, Dhont, JKG & Briels, WJ 2005, 'Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods', Journal of Chemical Physics, vol. 122, no. 24, 244903, pp. 244903-1/10. https://doi.org/10.1063/1.1940031

    Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods. / Tao, Y.-G.; Otter, den, W.K.; Padding, J.T.; Dhont, J.K.G.; Briels, W.J.

    In: Journal of Chemical Physics, Vol. 122, No. 24, 244903, 2005, p. 244903-1/10.

    Research output: Contribution to journalArticleAcademicpeer-review

    TY - JOUR

    T1 - Brownian dynamics simulations of the self- and collective rotational diffusion coefficients of rigid long thin rods

    AU - Tao, Y.-G.

    AU - Otter, den, W.K.

    AU - Padding, J.T.

    AU - Dhont, J.K.G.

    AU - Briels, W.J.

    PY - 2005

    Y1 - 2005

    N2 - Recently a microscopic theory for the dynamics of suspensions of long thin rigid rods was presented, confirming and expanding the well-known theory by Doi and Edwards [The Theory of Polymer Dynamics (Clarendon, Oxford, 1986)] and Kuzuu [J. Phys. Soc. Jpn. 52, 3486 (1983)]. Here this theory is put to the test by comparing it against computer simulations. A Brownian dynamics simulation program was developed to follow the dynamics of the rods, with a length over a diameter ratio of 60, on the Smoluchowski time scale. The model accounts for excluded volume interactions between rods, but neglects hydrodynamic interactions. The self-rotational diffusion coefficients Dr (f) of the rods were calculated by standard methods and by a new, more efficient method based on calculating average restoring torques. Collective decay of orientational order was calculated by means of equilibrium and nonequilibrium simulations. Our results show that, for the currently accessible volume fractions, the decay times in both cases are virtually identical. Moreover, the observed decay of diffusion coefficients with volume fraction is much quicker than predicted by the theory, which is attributed to an oversimplification of dynamic correlations in the theory. © 2005 American Institute of Physics.

    AB - Recently a microscopic theory for the dynamics of suspensions of long thin rigid rods was presented, confirming and expanding the well-known theory by Doi and Edwards [The Theory of Polymer Dynamics (Clarendon, Oxford, 1986)] and Kuzuu [J. Phys. Soc. Jpn. 52, 3486 (1983)]. Here this theory is put to the test by comparing it against computer simulations. A Brownian dynamics simulation program was developed to follow the dynamics of the rods, with a length over a diameter ratio of 60, on the Smoluchowski time scale. The model accounts for excluded volume interactions between rods, but neglects hydrodynamic interactions. The self-rotational diffusion coefficients Dr (f) of the rods were calculated by standard methods and by a new, more efficient method based on calculating average restoring torques. Collective decay of orientational order was calculated by means of equilibrium and nonequilibrium simulations. Our results show that, for the currently accessible volume fractions, the decay times in both cases are virtually identical. Moreover, the observed decay of diffusion coefficients with volume fraction is much quicker than predicted by the theory, which is attributed to an oversimplification of dynamic correlations in the theory. © 2005 American Institute of Physics.

    U2 - 10.1063/1.1940031

    DO - 10.1063/1.1940031

    M3 - Article

    C2 - 16035812

    VL - 122

    SP - 244903-1/10

    JO - Journal of Chemical Physics

    JF - Journal of Chemical Physics

    SN - 0021-9606

    IS - 24

    M1 - 244903

    ER -