Popescu, Laura Madalina and Piticescu, Roxana Mioara and Doni, Giovanni and Danani, Andrea (2012) Interfacial interactions of Fe 3+ with PAMAM dendrimer in different pressure conditions. Molecular dynamics. Revue Roumaine de Chimie, 57 (1). pp. 35-38. ISSN 0035-3930
Full text not available from this repository.Abstract
In the present paper, the interfacial interactions between carboxyl groups of a G2 PAMAM dendrimer and Fe 3+ ions of Fe 2 O 3 are studied using Molecular Dynamics simulation. As a novelty, these interactions have been simulated in two different conditions of pressure (20 atm and 80 atm, respectively). 7 ns simulation was done at neutral pH in explicit solvent (water) using an isothermal-isobaric (NPT) ensemble. In condition of high pressure the PAMAM dendrimer becomes more compacted and the branches negatively charged get closer to the dendrimer's core. At lower pressure, instead, the dimension of dendrimer increases. The radial distribution function of Fe 3+ ions and the one of oxygens of PAMAM termination group have been calculated. The compaction of dendrimer at high pressure leads to less movement of chains. The structure at 20 atm is more open so that each ion can be bound to more than one charged residue.
| Item Type: | Scientific journal article, Newspaper article or Magazine article |
|---|---|
| Subjects: | Physical sciences > Physics > Computational physics |
| Department/unit: | Dipartimento tecnologie innovative > Istituto di ingegneria meccanica e tecnologia dei materiali |
| Depositing User: | Andrea Danani |
| Date Deposited: | 06 Mar 2015 06:54 |
| Last Modified: | 08 Jul 2016 11:44 |
| URI: | http://repository.supsi.ch/id/eprint/6240 |
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