How stable are amphiphilic dendrimers at the liquid–liquid interface?

David Cheung, P. Carbone

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

By means of molecular dynamics simulations the free energy of adsorption of model dendrimer characterized by monomers of different chemical affinity is predicted as a function of the number and position of the monomers. The results show that modifying the affinity of the only end-monomers with one of the two solvent components (amphiphilic dendrimer) is enough to remarkably increase the stability of the molecule at the interface. The results also indicate that the so called Janus-dendrimer, where only half of the end-monomers are modified, does not show a higher interfacial stability compared with standard amphiphilic one. These findings compare well with simulation results obtained from atomistic simulations performed on polyaminoamide dendrimer at the air–water interface. The free energy profiles have also been compared with those obtained from simpler models which treat the dendrimer molecule as a rigid sphere showing that such simplification is acceptable in poor solvent but not in good solvent where the flexibility of the dendrimer molecule plays a major role in its stability at the interface. These calculations will help in the design of new amphiphilic dendrimers and in predicting their properties at liquid–liquid interface.
LanguageEnglish
Pages6841-6850
Number of pages10
JournalSoft Matter
Volume9
Issue number29
Early online date18 Dec 2012
DOIs
Publication statusPublished - 7 Aug 2013

Fingerprint

Dendrimers
liquid-liquid interfaces
dendrimers
Liquids
monomers
Monomers
Free energy
Molecules
affinity
free energy
Janus
molecules
simulation
simplification
Molecular dynamics
flexibility
molecular dynamics
Adsorption
adsorption
Water

Keywords

  • molecular simulation
  • dendrimer
  • liquid interfaces

Cite this

Cheung, David ; Carbone, P. / How stable are amphiphilic dendrimers at the liquid–liquid interface?. In: Soft Matter. 2013 ; Vol. 9, No. 29. pp. 6841-6850.
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How stable are amphiphilic dendrimers at the liquid–liquid interface? / Cheung, David; Carbone, P.

In: Soft Matter, Vol. 9, No. 29, 07.08.2013, p. 6841-6850.

Research output: Contribution to journalArticle

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AU - Carbone, P.

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AB - By means of molecular dynamics simulations the free energy of adsorption of model dendrimer characterized by monomers of different chemical affinity is predicted as a function of the number and position of the monomers. The results show that modifying the affinity of the only end-monomers with one of the two solvent components (amphiphilic dendrimer) is enough to remarkably increase the stability of the molecule at the interface. The results also indicate that the so called Janus-dendrimer, where only half of the end-monomers are modified, does not show a higher interfacial stability compared with standard amphiphilic one. These findings compare well with simulation results obtained from atomistic simulations performed on polyaminoamide dendrimer at the air–water interface. The free energy profiles have also been compared with those obtained from simpler models which treat the dendrimer molecule as a rigid sphere showing that such simplification is acceptable in poor solvent but not in good solvent where the flexibility of the dendrimer molecule plays a major role in its stability at the interface. These calculations will help in the design of new amphiphilic dendrimers and in predicting their properties at liquid–liquid interface.

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