THECOMPSIMI · Theory and computer simulations of interfacial phenomena

Final Activity Report Summary - THECOMPSIMI (Theory and computer simulations of interfacial phenomena)

The aim of the project was to study various non-uniform systems and interfacial phenomena. We investigated non-uniform colloids and systems involving colloids and polymers, in contact with geometrically structured substrates, non-uniform mixtures, structure of fluids in contact with crystalline surfaces, confinement of fluids in pores and the so-called random porous networks, the behaviour of non-uniform molecular fluids, including large molecules. The investigations were carried out employing density functional and integral equation approaches, as well as computer simulation (advanced Monte Carlo and molecular dynamics) methods. We are convinced that the obtained results contribute to a better understanding of phase transitions in fluids at surfaces, wetting phenomena, adsorption in porous materials, depletion forces in colloids and the formation of different ordered phases in adsorbed layers. All the results were published in high impact scientific journals and presented during international conferences. We believe that several scientific results are interesting and important. Among others, we found a new type and rather peculiar phase, which can exist in monolayers adsorbed on surfaces of crystals of a square symmetry, developed a density functional approach to describe adsorption of fluids on surfaces modified with pre-adsorbed chain particles that form a brush-like structures, proposed a theory of non-uniform charged chains, discussed phase transitions (capillary condensation, wetting and layering transitions) in non-uniform fluids involving chain particles, developed a density functional approach for star-type molecules. Moreover, we observed re-entrant transitions in fluids in pores with crystalline walls, differences in the nucleation between spherical and chain particles in slit-like pores, proposed a new method of calculation of surface free energies, all by using computer simulation techniques. Our investigations also concerned surface melting of water, evaluation of phase diagrams of water, introduction of a simple density functional model for adsorption of biomolecules. In the case of colloidal suspensions, we studied, among others, the depletion potentials between between colloids and patterned surfaces and finally effective interactions in polydisperse colloidal suspensions. Six groups from Austria, Czech Republic, Germany, Poland, Spain and United Kingdom were involved. During the last reporting period we also recruited two fellows from other countries, namely from Hungary and Mexico. The outgoing and incoming researchers delivered seminars, lectures and took part in round table discussions. The information about all scientific events was spread among other researchers, also during international conferences the members of our groups attended. All scientific events (except for those organised during vacation periods) were attended by students. Within the project an international workshop was organised in Madrid. Fellows helped in installation, code modification, compilation and usage of molecular dynamics simulation packages, e.g. Gromacs and Lammps programs. The realisation of scientific aims profited very much from international cooperation. The cooperation initiated during last four years is still continued, e.g. cooperation with C. Vega, L. MacDowell, R., R. Tscheliessnig, A. Malijevsky, L. Pusztai and O. Pizio.

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