Segmental dynamics of polymers in nanoscopic confinements, as probed by simulations of polymer/layered-silicate nanocomposites

In this paper we review molecular modeling investigations of polymer/layered-silicate intercalates, as model systems to explore polymers in nanoscopically confined spaces. The atomic-scale picture, as revealed by computer simulations, is presented in the context of salient results from a wide range...

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Bibliographic Details
Published in:The European physical journal. E, Soft matter (Print) Soft matter (Print), 2003-09, Vol.12 (1), p.159-165
Main Authors: KUPPA, V, FOLEY, T. M. D, MANIAS, E
Format: Article
Language:English
Subjects:
Applied sciences
Composites
Computer Simulation
Exact sciences and technology
Forms of application and semi-finished materials
Manufactured Materials
Models, Molecular
Motion
Nanotechnology - methods
Particle Size
Polymer industry, paints, wood
Polymers - chemistry
Porosity
Silicates - chemistry
Technology of polymers
Temperature
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Summary:In this paper we review molecular modeling investigations of polymer/layered-silicate intercalates, as model systems to explore polymers in nanoscopically confined spaces. The atomic-scale picture, as revealed by computer simulations, is presented in the context of salient results from a wide range of experimental techniques. This approach provides insights into how polymeric segmental dynamics are affected by severe geometric constraints. Focusing on intercalated systems, i.e. polystyrene (PS) in 2 nm wide slit-pores and polyethylene-oxide (PEO) in 1 nm wide slit-pores, a very rich picture for the segmental dynamics is unveiled, despite the topological constraints imposed by the confining solid surfaces. On a local scale, intercalated polymers exhibit a very wide distribution of segmental relaxation times (ranging from ultra-fast to ultra-slow, over a wide range of temperatures). In both cases (PS and PEO), the segmental relaxations originate from the confinement-induced local density variations. Additionally, where there exist special interactions between the polymer and the confining surfaces ( e.g., PEO) more molecular mechanisms are identified.
ISSN:1292-8941
1292-895X
DOI:10.1140/epje/i2003-10035-5