Basic Research

Basic research in our group is related primarily to the fundamental understanding of the microscopic structure and subsequent prediction of physical properties of complex chemical systems, such as: polymer melts, solutions and blends, polar fluids, aqueous systems, zeolites, etc.

More specifically:

I. Molecular modeling

I.1. Polymeric systems

• Monte Carlo simulation studies of volumetric properties and phase equilibria of polyethylene and polyethylene/ethylene mixtures
• Physical Properties of Vinyl Polymers in the Melt and Glass: Polypropylene
• Thermodynamic Properties of Polymer Melts
• Permeability of Glassy Polymers to Small-Molecular Weight Penetrants
• Coarse Grained Modelling
• Multidimensional Transition-State-Theory studies of structural relaxation in glassy materials
• Design of Novel Polymeric Membranes Using Molecular Simulation Techniques
• Molecular Simulation of Silicon Containing Polymer Membranes
• Conformations of Polymer Chains in bulk and close to surfaces
• Simulations of poly(ethylene glycol) in water
• Phase Equilibrium of Water-Soluble Polymers with Molecular Simulation Techniques
• Polypropylene Processing Conditions: Optimization of Mechanical Properties
• Polymers at Interfaces
• Dendrimers
• Mesoscopic Simulations on Colloidal Dispersions (Star Polymers)

• Molecular dynamics simulations of lipid bilayers under stress: the formation and stabilization of trans-membrane water pores
• Structural Relaxation in Glasses
• Sorption and Diffusion in Zeolites
• Prediction of Nonlinear Optical Properties of Amorphous Materials

II. Macroscopic modeling

• Thermodynamic Models for Environment Friendly Fluids and Polymer Mixtures
• Thermodynamic Properties and Phase Equilibria of Aqueous Systems
• SAFT-Based Models for Polar Systems
• Polyolefin Blend Miscibility and Thermophysical Properties
• Detailed Study of Polypropylene Processing Conditions for the Optimization of Mechanical Properties