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Structure of poly(propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering
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10.1063/1.2194538
/content/aip/journal/jcp/124/20/10.1063/1.2194538
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2194538

Figures

Image of FIG. 1.
FIG. 1.

Two-dimensional schematic representation of fourth generation (32 acid groups) PETIM dendrimer.

Image of FIG. 2.
FIG. 2.

Variation of the radius of gyration with time (ps) for generations 1–6 (upwards).

Image of FIG. 3.
FIG. 3.

Log-linear plots of the vs for (a) PETIM generation 2, (b) PETIM generation 3, and (c) PETIM generation 4. The thin black lines are from the experiment and the dashed lines from MD simulation. The thick black lines are Guinier fits to the experimental data.

Image of FIG. 4.
FIG. 4.

Theoretical guinier plot ( vs ) for different generations of PETIM dendrimer. The black lines are the linier least squares fitting for the lower value.

Image of FIG. 5.
FIG. 5.

Plot of the root mean square radius of gyration vs generation. All the averaging has been taken over after the equilibration of gyration calculated from Eq. (4). of gyration obtained from the theoretical Guinier plot (Fig. 4). of gyration obtained from the experimental Guinier plot (Fig. 3).

Image of FIG. 6.
FIG. 6.

Radius of gyration as the function of the number of monomers (atom) (in log-log scale), (a) G1–G3 and (b) G3–G6.

Image of FIG. 7.
FIG. 7.

(a) Aspect ratio as the function of generation, and . (b) Asphericity has been plotted as the function of generation.

Image of FIG. 8.
FIG. 8.

Instantaneous snapshots of G1–G6 PETIM dendrimers after long MD simulations at . All figures are to the same scale.

Image of FIG. 9.
FIG. 9.

Radial monomer densities (arbitrary units) for different generations of ethylene diamine (EDA) cored PAMAM dendrimers for all generations. Each figure is for a specific generation. The numbers shown were averaged from snapshots every . The origin is at the center of mass. The last plot compares the total density profiles for all generations of PAMAM dendrimer from G1 to G6.

Tables

Generic image for table
Table I.

Atomistic description of PETIM dendrimer.

Generic image for table
Table II.

Radius of gyration obtained from three different ways as the function of generation of PETIM dendrimer. of gyration calculated from Eq. (4) of gyration obtained from the theoretical Guinier plot. of gyration obtained from the experimental Guinier plot. of gyration calculated considering the terminal group only. The quantities have been averaged over after the equilibration.

Generic image for table
Table III.

A comparison between radius of gyration of PETIM with that of amine functionalized PAMAM dendrimer as the function of generation. Our simulation has been done on the neutral dendrimer molecule. So we have taken the of PAMAM observed by Maiti et al. Ref. 19 at high for the comparison. We also include the data observed by Han et al. Ref. 35 at slightly basic .

Generic image for table
Table IV.

Information about the geometric properties (three principle moments of inertia, aspect ratio, and asphericity) of PETIM dendrimer in comparison. The quantities have been averaged over after the equilibration.

Generic image for table
Table V.

Average number of water inside the dendrimer for different generation PETIM dendrimers. For criteria used in identifying the bound water, see the text. For comparison we have also shown the number water inside PAMAM dendrimer with same number of terminal group.

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/content/aip/journal/jcp/124/20/10.1063/1.2194538
2006-05-31
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure of poly(propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2194538
10.1063/1.2194538
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