TY - JOUR
T1 - Effect of bending flexibility on the phase behavior and dynamics of rods
AU - Naderi, M.
AU - Schoot, van der, P.P.A.M.
PY - 2014
Y1 - 2014
N2 - We study by means of molecular and Brownian dynamics simulations the influence of bending flexibility on the phase behavior and dynamics of monodisperse hard filamentous particles with an aspect ratio of 8 and persistence lengths equal to 3 and 11 times the particle length. Although our particles are much shorter, the latter corresponds to the values for wild-type and mutant fd virus particles that have been subject of a recent experimental study, where the diffusion of these particles in the nematic and smectic-A phase was investigated by means of video fluorescence microscopy [E. Pouget, E. Grelet, and M. P. Lettinga, Phys. Rev. E84, 041704 (2011)]. In agreement with theoretical predictions and simulations, we find that for the more flexible particles (shorter persistence length) the nematic (N) to smectic-A (Sm-A) phase transition shifts to larger values of the particle density. Interestingly, we find that for the more rigid particles (larger persistence length), the smectic layer-to-layer distance decreases monotonically with increasing density, whereas for the more flexible ones, it first increases, reaches a maximum and then decreases. For our more flexible particles, we find a smectic-B phase at sufficiently high densities. Moreover, in line with experimental observations and theoretical predictions, we find heterogeneous dynamics in the Sm-A phase, in which particles hop between the smectic layers. We compare the diffusion of our two types of particle at identical values of smectic order parameter, and find that flexibility does not change the diffusive behavior of particles along the director yet significantly slows down the diffusion perpendicular to it. In our simulations, the ratio of diffusion constants along and perpendicular to the director decreases just beyond the N-Sm-A phase transition for both our stiff and more flexible particles.
AB - We study by means of molecular and Brownian dynamics simulations the influence of bending flexibility on the phase behavior and dynamics of monodisperse hard filamentous particles with an aspect ratio of 8 and persistence lengths equal to 3 and 11 times the particle length. Although our particles are much shorter, the latter corresponds to the values for wild-type and mutant fd virus particles that have been subject of a recent experimental study, where the diffusion of these particles in the nematic and smectic-A phase was investigated by means of video fluorescence microscopy [E. Pouget, E. Grelet, and M. P. Lettinga, Phys. Rev. E84, 041704 (2011)]. In agreement with theoretical predictions and simulations, we find that for the more flexible particles (shorter persistence length) the nematic (N) to smectic-A (Sm-A) phase transition shifts to larger values of the particle density. Interestingly, we find that for the more rigid particles (larger persistence length), the smectic layer-to-layer distance decreases monotonically with increasing density, whereas for the more flexible ones, it first increases, reaches a maximum and then decreases. For our more flexible particles, we find a smectic-B phase at sufficiently high densities. Moreover, in line with experimental observations and theoretical predictions, we find heterogeneous dynamics in the Sm-A phase, in which particles hop between the smectic layers. We compare the diffusion of our two types of particle at identical values of smectic order parameter, and find that flexibility does not change the diffusive behavior of particles along the director yet significantly slows down the diffusion perpendicular to it. In our simulations, the ratio of diffusion constants along and perpendicular to the director decreases just beyond the N-Sm-A phase transition for both our stiff and more flexible particles.
U2 - 10.1063/1.4895730
DO - 10.1063/1.4895730
M3 - Article
C2 - 25273468
VL - 141
SP - 1
EP - 10
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
M1 - 124901
ER -