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Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behavior
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10.1063/1.4742190
/content/aip/journal/jcp/137/6/10.1063/1.4742190
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4742190

Figures

Image of FIG. 1.
FIG. 1.

SANS contrast variation data (color symbols) for the three samples of 2 wt. % at its neutral (a) and charged states protonated by DCl (b) and D2SO4 (c). The black lines are model fitting curves with the inclusion of instrumental resolution.

Image of FIG. 2.
FIG. 2.

The experimentally obtained excess neutron scattering length density profiles Δρ(r) for G5 PAMAM dendrimers obtained neutral (α = 0) and charged (α = 1) states protonated by DCl and D2SO4, respectively. The evolution of the hydrocarbon component of dendrimer is given in the inset.

Image of FIG. 3.
FIG. 3.

The MD calculated excess neutron scattering length density profiles Δρ(r) for G5 PAMAM dendrimers obtained neutral (α = 0) and charged (α = 1) states protonated by DCl and D2SO4, respectively. The evolution of the hydrocarbon component of dendrimer is given in the inset.

Image of FIG. 4.
FIG. 4.

The angularly averaged number density of invasive water per unit volume H(r) obtained by SANS data analysis (a) and MD simulation (b) as a function of molecular protonation and counterion species.

Image of FIG. 5.
FIG. 5.

The Debye correlation functions γ(r) of various states of G5 PAMAM dendrimer calculated form MD equilibrium trajectories.

Image of FIG. 6.
FIG. 6.

(a) The pair distribution function g cc(r) for chlorides and sulfates at different molecular protonation levels. (b) The partial pair distribution function g ac(r) between charged amines and counterions.

Image of FIG. 7.
FIG. 7.

The self intermediate scattering functions S inc(Q,τ) of chlorides. As the distance from the dendrimer increases from 4 Å (a) to 18 Å (b) and beyond (c), the relaxation of S inc(Q,τ) is seen to increase steadily. The color scheme used in this figure is identical to that of Fig. 9.

Image of FIG. 8.
FIG. 8.

(a) The counterion population along the radial direction of dendrimer. (b) The counterion number density profile along the radial direction of dendrimer. The dashed-dotted curves represent the counterion population calculated with the inclusion of periodic boundary effect.

Image of FIG. 9.
FIG. 9.

The self intermediate scattering functions S inc(Q,τ) of chlorides ((a) and (c)) and sulfates ((b) and (d)) as a function of molecular protonation at α = 1 ((a) and (b)) and α = 2 ((c) and (d)).

Tables

Generic image for table
Table I.

The averaged coordination number deduced from Fig. 6.

Generic image for table
Table II.

The total number of counterions, the volume of simulation box used in this study, and the deduced excess free energy.

Generic image for table
Table III.

Single dendrimer structural characteristics obtained from SANS experiments and MD simulations.

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/content/aip/journal/jcp/137/6/10.1063/1.4742190
2012-08-09
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behavior
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4742190
10.1063/1.4742190
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