Research work in the Molecular Thermodynamics and Modeling of Materials Laboratory (MTMML) focuses on the development and implementation of novel hierarchical methods and algorithms for the computer modelling and calculation of advanced material properties at the molecular, mesoscopic and macroscopic levels. Through this work, quantitative links are established between chemical constitution, processing conditions, and physical (thermal, mechanical, rheological, transport, interfacial, optical, dielectric) properties, which are critical for the optimal design of industrial processes and also govern the end-use performance of commercial products. In parallel, the molecular mechanisms underlying structure – property – processing – performance relations are elucidated with the objective of designing new, tailor-made materials.

The hierarchical approaches developed and implemented at MTMML start with atomistic simulations addressing length scales on the order of tens of nanometers and time scales on the order of tens of nanoseconds (e.g., Monte Carlo, molecular dynamics, transition-state theory analysis of infrequent events) and proceed with mesoscopic methods (e.g., entanglement network modelling, kinetic Monte Carlo simulation, self-consistent field theory of inhomogeneous systems) to address longer time- and length scale phenomena. Finally, for the efficient design of novel processes mainly for the chemical, polymer and pharmaceutical industry, accurate macroscopic models, mostly in the form of equations of state (eos), are developed for phase equilibria and other thermodynamic properties of multicomponent mixtures. These eos are rooted to statistical mechanics and can be safely extrapolated to conditions where limited or no experimental data exist.

Research Topics

A. 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
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  • 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)


I.2. Non-polymeric systems

  • Ionic Liquids
  • Molecular dynamics simulations of lipid bilayers
  • Structural Relaxation in Glasses
  • Sorption and Diffusion in Zeolites
  • Prediction of Nonlinear Optical Properties of Amorphous Materials
  • Gas Adsorption on Single-wall Carbon Nanotubes (SWCNTs)


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

Applied Research

Applied research in our group aims to the development of efficient, fully validated software codes and methods that can be used for the prediction of physical properties that include thermodynamic, transport, mechanical and phase equilibria, over a wide range of conditions, for complex chemical systems. In addition, we are involved in contracted research projects. On-going applied research refer to collaboration with Scienomics SARL, a Paris based computational chemistry company, and Shell Global Solutions in Amsterdam.

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