Objective The research aims to develop accurate models for the prediction of equations of state and phase behavior of complex fluids, composed of long-chain polar molecules, and their mixtures. This requires a better theoretical understanding of the interplay between various intermolecular interaction parameters and macroscopic behavior. Computer simulation studies of complex fluids and their mixtures will be carried out to investigate thermodynamic and structural properties and phase behavior of complex fluids. These simulations will be used to test and develop realistic models for intermolecular interactions and to study the structural and thermodynamic behaviour of these systems. The following simulations will be carried out. Gibbs' ensemble Monte Carlo simulations will be carried out to investigate phase boundaries of polar fluids (alcohols, alkanes, glycols) and their mixtures. Recently, efficient sampling techniques based on a combination of configuration bias and Gibbs' ensemble Monte Carlo have been developed to study the phase behavior of n-alkanes. Similar techniques will be applied to study the phase behavior of complex polar fluids, notably n-alkanols and alkanol-alkane mixtures. These calculations will be extended to study the behaviour of inhomogeneous systems, such as fluids in pores and at interfaces. In particular the effects of size and polarity on the composition diagrams for these systems will be investigated. Molecular dynamics calculations of polar fluids will be done to investigate the structural and dynamic behavior of polar fluids. These calculations will be used to test and develop realistic models for intermolecular interactions in these systems. Equation of state data are readily extracted from molecular dynamics simulations. Furthermore free energy calculations will be carried out to compute excess properties of mixing in these systems. Molecular dynamics calculations of drops and slabs of polar fluids will be carried out to study the surface structure and thermodynamics of polar fluids. Lagrangian constraint dynamics techniques will be implemented in the molecular dynamics programs. The extension of the hole group-contribution quasi-chemical approach to encompass a wide class of polar organic liquids and water will be investigated. The applicability of the hole group-contribution method to the description of the phase behaviour of water-oil component and alkane-alkanol mixtures will be investigated. New parameters to incorporate effects of, for example, molecular polarity and polarisability may have to be introduced. This requires extensive software development, experimental work and parameter fitting to test and develop adjustable parameters for the proposed models. Efficient simulated annealing techniques will be developed for parameter fitting procedures. Programme(s) IC-INTAS - International Association for the promotion of cooperation with scientists from the independent states of the former Soviet Union (INTAS), 1993- Topic(s) 16 - Theoretical Physics Call for proposal Data not available Funding Scheme Data not available Coordinator Universiteit van Amsterdam EU contribution No data Address Nieuwe Achtergracht 127 1018 WS Amsterdam Netherlands See on map Total cost No data Participants (4) Sort alphabetically Sort by EU Contribution Expand all Collapse all St.Petersburg State University Russia EU contribution No data Address 198904 St.Petersburg See on map Total cost No data TECHNISCHE UNIVERSITEIT DELFT Netherlands EU contribution No data Address 2600 AA DELFT See on map Links Website Opens in new window Total cost No data Technische Universiteit Delft Netherlands EU contribution No data Address 2628 BL Delft See on map Total cost No data Universiteit van Amsterdam Netherlands EU contribution No data Address 1000 HE Amsterdam See on map Total cost No data
