Abstract
| Original language | English |
|---|---|
| Article number | 244903 |
| Pages (from-to) | 244903-1/10 |
| Journal | Journal of Chemical Physics |
| Volume | 122 |
| Issue number | 24 |
| DOIs | |
| Publication status | Published - 2005 |
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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 journal › Article › Academic › peer-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 -