The DOI matches its Crossref record; 12 of the 12 references it cites were found in a registry or an index.
Interphase Structure in Silica–Polystyrene Nanocomposites: A Coarse-Grained Molecular Dynamics Study
Abstract
Silica nanoparticles (NPs) embedded in atactic polystyrene (PS) are simulated using coarse-grained (CG) potentials obtained via iterative Boltzmann inversion (IBI). The potentials are parametrized and validated on polystyrene of 2 kDa (i.e., chains containing 20 monomers). It is shown that the CG potentials are transferable between different systems. The structure of the polymer chains is strongly influenced by the NP. Layering, chain expansion, and preferential orientation of segments as well as of entire chains are found. The extent of the structural perturbation depends on the details of the system: bare NPs vs NPs grafted with PS chains, grafting density (0, 0.5, and 1 chains/nm 2 ), length of the grafted chains (2 and 8 kDa), and the matrix chains (2–20 kDa). For example, there is a change in the swelling state for the grafted corona (8 kDa, 1 chains/nm 2 ), when the matrix polymer is changed from 2 to > 8 kDa. This phenomenon, sometimes called “wet brush to dry brush transition”, is in good agreement with neutron scattering investigations. Another example is the behavior of the radius of gyration of free polymer chains close to the NP. Short chains expand compared to the bulk, whereas chains whose unperturbed radius of gyration is larger than that of the NP contract.
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Cites
Deriving effective mesoscale potentials from atomistic simulations
Reith, D., Pütz, M., & Müller‐Plathe, F. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10307 · Cited by 1,314
Self-citationMolecular dynamics simulation of a polymer melt with a nanoscopic particle
Starr, F. W., Schrøder, T. B., & Glotzer, S. C. (2002) · Macromolecules · doi:10.1021/ma010626p · Cited by 511
Milano, G., & Müller-Plathe, F. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp0523571 · Cited by 260
Self-citationTemperature-transferable coarse-grained potentials for ethylbenzene, polystyrene, and their mixtures
Qian, H.-J., Carbone, P., Chen, X., Karimi-Varzaneh, H. A., Liew, C. C., & Müller-Plathe, F. (2008) · Macromolecules · doi:10.1021/ma801910r · Cited by 247
Self-citationTransferability of coarse-grained force fields: The polymer case
Carbone, P., Varzaneh, H. A. K., Chen, X., & Müller-Plathe, F. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2829409 · Cited by 219
Self-citationDynamics of polystyrene melts through hierarchical multiscale simulations
Harmandaris, V. A., & Kremer, K. (2009) · Macromolecules · doi:10.1021/ma8018624 · Cited by 215
Spyriouni, T., Tzoumanekas, C., Theodorou, D., Müller-Plathe, F., & Milano, G. (2007) · Macromolecules · doi:10.1021/ma0700983 · Cited by 204
Self-citationMontes, H., Lequeux, F., & Berriot, J. (2003) · Macromolecules · doi:10.1021/ma0344590 · Cited by 189
Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene
Harmandaris, V. A., Reith, D., van der Vegt, N. F. A., & Kremer, K. (2007) · Macromolecular Chemistry and Physics · doi:10.1002/macp.200700245 · Cited by 179
Effect of silica nanoparticles on the local segmental dynamics in poly (vinyl acetate)
Bogoslovov, R. B., Roland, C. M., Ellis, A. R., Randall, A. M., & Robertson, C. G. (2008) · Macromolecules · doi:10.1021/ma702372a · Cited by 176
Cited by
Nanocomposites with Polymer Grafted Nanoparticles
Kumar, S. K., Jouault, N., Benicewicz, B., & Neely, T. (2013) · Macromolecules · doi:10.1021/ma4001385 · Cited by 772
Coarse-grained modeling of polystyrene in various environments by iterative Boltzmann inversion
Bayramoglu, B., & Faller, R. (2012) · Macromolecules · doi:10.1021/ma301280b · Cited by 86
Eslami, H., & Müller-Plathe, F. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp400142h · Cited by 76
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Metadata
- Authors
- Ghanbari, A., Ndoro, T. V. M., Leroy, F., Rahimi, M., Böhm, M. C., & Müller-Plathe, F.
- Venue
- Macromolecules
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-12-06
- Volume
- 45
- Issue
- 1
- Pages
- 572-584
- ISSN
- 0024-9297 (ISSN-L)
- 1520-5835
- OpenAlex
- W1985583806
- Cited by
- 196
- References
- 12
- FWCI
- 10.64
- Type
- journal article
- Language
- en
- Open access
- closed
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