Brownian Dynamics Simulations of Dendrimers under Shear Flow

Lyulin, Alexey V.; Davies, G. R.; Adolf, David B.

doi:10.1021/ma992128a

Cited by 92 publications

(144 citation statements)

References 28 publications

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“…As in the previous studies [12][13][14][15][16] we consider a bead-rod freely-joint model of a dendrimer and an oppositely charged linear PE chain, Fig. 1.…”

Section: Model Of a Complexmentioning

confidence: 99%

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Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Lyulin

Darinskii

2007

E-Polymers

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Brownian-dynamics simulations have been performed for complexes formed by a charged dendrimer and a long oppositely charged linear polyelectrolyte when overcharging phenomenon is always observed. After complex formation the orientational mobility of the individual dendrimer bonds, the fluctuations of the dendrimer size, and the dendrimer rotational diffusion have been simulated. Corresponding relaxation times do not depend on the linear-chain length in a complex and are close to those for a single neutral dendrimer. At the same time fluctuations of the size of a complex are completely defined by the corresponding fluctuations of a linear polyelectrolyte size. Adsorbed polyelectrolyte practically does not feel the rotation of a dendrimer; simulated complexes may be considered as nuts with light core (dendrimer) and heavy shell (adsorbed linear polymer); the electrostatic contacts between dendrimer and oppositely charged linear polymer are easily broken due to the very fast dendrimer-size fluctuations.

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“…As in the previous studies [12][13][14][15][16] we consider a bead-rod freely-joint model of a dendrimer and an oppositely charged linear PE chain, Fig. 1.…”

Section: Model Of a Complexmentioning

confidence: 99%

“…All beads of a complex are characterized by the friction coefficient ζ . The finite-difference numerical scheme implemented here is based on the Ermak-McCammon equation [12][13][14][15][16]19].…”

Section: Simulation Algorithmmentioning

confidence: 99%

Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Lyulin

Darinskii

2007

E-Polymers

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“…Lyulin et al revealed that simulated intrinsic viscosity values for these dendrimers peak near generation 5 (Nϭ190). 14,39 At each N, HP molecules with DB ϭ0.4, 0.6, and 0.8 were specified. For each of these DBs, at each N, two to three molecules were created having distinct Wiener indices selected according to a systematic procedure ͑detailed below͒.…”

Section: ͑21͒mentioning

confidence: 99%

“…These parameters are in keeping with work of Lyulin et al on similar molecules. 14,39 Simulation runs of 3ϫ10 5 to 1ϫ10 6 timesteps were used for equilibration, depending on molecular size. Typically, production runs spanned 2ϫ10 7 steps for N ϭ94 molecules, 1ϫ10 7 to 2ϫ10 7 steps for Nϭ190 molecules, and 3ϫ10 6 to 6ϫ10 6 steps for Nϭ382 molecules.…”

Section: ͑212͒mentioning

confidence: 99%

Computer simulations of hyperbranched polymers: The influence of the Wiener index on the intrinsic viscosity and radius of gyration

Sheridan

Adolf

Lyulin

et al. 2002

The Journal of Chemical Physics

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The influence of the Wiener index on solution properties of trifunctional hyperbranched polymers has been investigated using Brownian dynamics simulations with excluded volume and hydrodynamic interactions. A range of degrees of polymerization ͑N͒ and degrees of branching ͑DB͒ were used. For each DB and N, several molecules with different Wiener indices ͑W͒ were simulated, where W depends on the arrangement of branch points. The intrinsic viscosity and the radius of gyration (R g ) of HPs were both observed to scale with W at a constant N via a power law relationship, as found in the literature. Through their relationships to W, an expression relating intrinsic viscosity to R g was obtained. This relationship is found to fall centrally between the predictions of Flory and Fox for linear polymers and that of Zimm and Kilb for branched polymers. Molecular shape in solution is also found to depend on W and N, as observed through the W dependence of the ratio of R g to the hydrodynamic radius, R h .

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“…For example, the intrinsic viscosity of a dendrimer with the hydrodynamic interaction shows a maximum as the generation increases, 7,35,36) while for linear and star polymers it increases monotonically with the molecular weight. 2,4,37) Since the intrinsic viscosity is associated with the relaxation modes, 2,6) it is interesting how the picture of the relaxation process discussed in the present study relates to such unique features in the presence of the hydrodynamic interaction.…”

Section: Summary and Discussionmentioning

confidence: 99%

Relaxation of a Single Dendrimer

Iwaoka

Takano

2013

J. Phys. Soc. Jpn.

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Relaxation process of a single dendrimer with excluded volume effects is studied in the free-draining limit for various parameters characterizing the architecture of the dendrimer, which are the functionality of central segment f c , the functionality of branching segments f , the number of generations G and the number of bonds in each spacer between branching segments P. By assuming that the dendrimer relaxes hierarchically from the outermost generation to the central segment after relaxation of the spacers, a scaling law 1 $ f 1À c fð f À 1Þf 1À g GÀ1 P 2 þ1 for the longest relaxation time 1 is derived, where % 0:588 is the Flory exponent. Another scaling law for relaxation times of other antisymmetric relaxation modes is also derived. In order to verify the scaling laws, Brownian dynamics simulations of a single dendrimer are performed and relaxation times are estimated by the relaxation mode analysis method. The scaled relaxation time 1 =ð f 1À c P 2 þ1 Þ is proportional to fð f À 1Þf 1Àx g GÀ1 , where the exponent x corresponding to is estimated as x % 0:66 for f ¼ 3 and 0.63 for f ¼ 4. It is found that 1 =ð f 1À c fð f À 1Þf 1Àx g GÀ1 Þ / P 2yþ1 , where the exponent y that corresponds to is estimated as y % 0:58. The agreement with the predicted scaling law becomes better as G and f becomes larger, where the concentration of segments becomes larger. The other scaling law for other antisymmetric relaxation modes is also verified.

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Brownian Dynamics Simulations of Dendrimers under Shear Flow

Cited by 92 publications

References 28 publications

Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Dynamics of Complexation of a Charged Dendrimer by Linear Polyelectrolyte: Computer Modelling

Computer simulations of hyperbranched polymers: The influence of the Wiener index on the intrinsic viscosity and radius of gyration

Relaxation of a Single Dendrimer

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