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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Panczyk, Tomasz Drach, Mateusz Szabelski, Pawel |
| Description | Country affiliation: Poland Author Affiliation: Panczyk T ( Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, ul. Niezapominajek 8, 30239 Cracow, Poland. panczyk@vega.umcs.lublin.pl) |
| Abstract | In this paper we propose an implicit solvent model which can be used in molecular dynamics simulations of systems comprising colloid nanoparticles and carbon nanotubes. Such systems, due to finite nanometer sizes of both components cannot be accurately approximated by a smaller slab geometry and thus represent a particularly difficult case in terms of computer simulations. In particular, nanoparticle sizes of a few tens of nanometers lead to billions of solvent molecules in a simulation box and require very long cut-off distances which drastically increases computation time. To overcome this difficulty we develop an implicit solvent model based on Hamaker theory of dispersive interactions. The predictions of our model are verified by comparison with the exact model, involving all atoms and full description of pair interactions. The proposed model correctly predicts the work of adhesion and average configuration in colloid - carbon nanotube systems. Moreover, application of the Langevin dynamics reproduces the dynamic behaviour of the exact model either. |
| ISSN | 00219797 |
| Issue Number | 1 |
| Journal | Journal of Colloid and Interface Science |
| Volume Number | 383 |
| e-ISSN | 10957103 |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2012-10-01 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Discipline Colloid & Interface Science |
| Content Type | Text |
| Resource Type | Article |
| Subject | Surfaces, Coatings and Films Colloid and Surface Chemistry Biomaterials Electronic, Optical and Magnetic Materials |
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