FP6 priority
1.1.3   Nanotechnologies and Nanosciences, Knowledge-based Multifunctional Materials and New Production Processes and Devices
Title of the proposal

Molecular thermodynamics of key confined systems in applications of polymers

Slovak Academy of Sciences, Polymer Institute
Dubravska cesta 9, 842 36 Bratislava, Slovak Republic
Peter CIFRA, PhD, DSc
+421 2 777414

Research subject for a potential FP6 project

Keywords: confined macromolecules, nano-channels, polymer interfaces, ad(b)sorption, molecular simulations, partitioning into pores.

General aim of the project is for typical situations of confined macromolecular systems in many applications of complex polymer materials to elucidate the principles of their behaviour on microscopic level. We want to establish the basis of detail knowledge (based on molecular simulations and theoretical thermodynamic approaches) about combined effect of adsorption and realistic geometrical confinement. This effect was up to now investigated mainly separately, though this is one of the typical cases in many applications such as in composites, intercalates, polymer characterization and separation, colloidal stabilization or oil recovery. For separation and characterization of polymers techniques such as liquid chromatography are often employed. It is characteristic, however, that while there can be a marked application, such as in practical integral DNA analysis systems, the detail knowledge on the effects involved can be fairly limited. Often molecular concepts are used in this field, which are, however, not completely understood. Likewise we want to contribute to settle following related unresolved problems in the surface science of polymers: 1) the question of universality of concentration profiles with adsorption at walls and in nano-channels, 2) question of adsorption of polymers from weak solvents, where tendencies from interactions in bulk and concentration profiles at walls in variable solvents according to some results seem to contradict, 3) unsettled question of compensation effect between adsorption and confinement, which forms the basis for complex separation techniques of polymers. These results will help the enforcement of knowledge-based applications of advanced polymers.

Recent international cooperation of the research team

Dr. E. Nies, University of Technology Eindhoven, NL; Katol. Univ. Leuven, B
Prof. I. Teraoka, Polytechnic University, NY, USA

Proposerīs relevant publications related to the research subject

P. Cifra, T. Bleha, Partitioning and the free energy of confinement from simulations of nonideal polymer systems, Macromolecules, 2001, 34, 605-612
Peter Cifra, Yongmei Wang, and Iwao Teraoka, Comparison of Partitioning of a Bimodal Polymer Mixture into Micropores in Good and Theta Solvents. A Monte Carlo Study, Macromolecules, 2002, 35, 1446-1450
Peter Cifra, Iwao Teraoka, Partitioning of polymer chains in solution with a square channel: Lattice Monte Carlo simulation, Polymer, 2002, 43, 2409-2415