Molecular dynamics simulations of charged dendrimers: Low-to-intermediate half-generation PAMAMs

Journal of Physical Chemistry B

Volumn 111, Issue 36, 2007, Pages 10651-10664

  Paulo, Pedro M R ^a   Lopes, José N Canongia ^a   Costa, Sílvia M B ^a  

^a INSTITUTO SUPERIOR TÉCNICO   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; COULOMB INTERACTIONS; DIELECTRIC MATERIALS; MOLECULAR DYNAMICS; MOLECULAR MODELING;

COUNTERIONS; MOLECULAR DYNAMICS SIMULATIONS; POISSON BOLTZMANN CELL MODELS; RADIAL DISTRIBUTIONS;

DENDRIMERS;

EID: 34848888946     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp072211x     Document Type: Article

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121. The integrals appearing in expression 16 were numerically evaluated using trapezoidal rule with a step of 9° for both polar and azimuthal coordinates. The final P(q) curve resulted from averaging over 21 conformations equally spread during the last 100 ps of simulation.
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124. 41 Recent computational studies (ref 46) of full-generation PAMAMs with ethylenediamine core (which is "larger" than the amine core) indicate, however, that this transition occurs one generation up, i.e., around generation 4. Our simulations involve ethylenediamine-core PAMAMs, and for that reason we refer to generations 3.5 and 4.5 as intermediate generations.
125. z, and 〈(⋯) 〉 represents the average over the various configurations sampled from the simulations.
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127. The fact that the study of ref 126 involves both full- and half-generation PAMAMs allows for some comparison between them. In particular, it is shown that methanol solutions of half-generation PAMAM display an ordering effect due to long-range electrostatic interactions from partial ionization of the dendrimer's terminal carboxylate groups that are not present in the integer generations. On the other hand, Nisato et al. (ref 49) have proved through SANS technique that full-generation PAMAM in aqueous solution under appropriate pH and ionic strength conditions also display liquid-like ordering effects.
128. -3 M.