Zobacz listę projektów

Statistical Thermodynamics and Computer Simulations of Complex Molecules in Bulk and at Surfaces (PIRSES)

"Statistical Thermodynamics and Computer Simulations of Complex Molecules in Bulk and at Surfaces" (PIRSES) 

Podstawowe informacje o projekcie:

  • Tytuł:   Statistical Thermodynamics and Computer Simulations of Complex Molecules in Bulk and at Surfaces
  • Nr umowy:   PIRSES-GA-2010-268498
  • Termin realizacji:   01.04.2011 - 31.03.2014
  • Źródło finansowania:   Research Executive Agency (REA)
  • Całkowity budżet:   132 200,00 Euro
  • Dofinansowanie:   0
  • Wkład własny:   0
  • Inne źródła:   -
  • Kierownik projektu lub osoba do kontaktów na UMCS:   prof. dr hab. Stefan Sokołowski
  • Biuro projektu:   -
  • Strona www projektu:


  • Institute for Condensed Matter Physics, Ukrainian Academy of Sciences, Lwów
  • Departamento de Fisicoquímica, Instituto de Química de la UNAM, Mexico City
  • Zakład Modelowania Procesów Fizykochemicznych, Wydział Chemii UMCS, Lublin
  • Stranski Laboratorium für Physikalische und Theoretische Chemie, TUB, Berlin

Skrócony opis projektu:

The aim of the project is to perform advanced theoretical and computer simulation studies of nonuniform fluids involving complex molecules. It comprises of three work packages: (i) fluids in contact with tethered layers formed on surfaces and in pores, (ii) substrate driven self-assembly of supramolecular structures formed by complex organic molecules, and (iii) substrate induced self-assembly of nanoparticles with chemical dichotomy. 

The first work package will involve research of thermodynamic properties and microscopic structures of fluids in contact with a single surface and in pores with walls modified by tethered brushes. We intend to study how these properties depend on the molecular parameters of the model, as well as on thermodynamic variables. We plan to perform studies at different levels of modelling of tethered brushes, from molecular to coarse-grained models, and apply different theoretical tools (density functional theory, molecular dynamics and dissipative particle dynamics simulations).

The goal of the second work package will be to study the surface-induced self-assembling of liquid crystalline dendrimers (LCDr) in bulk as well as in surface phases. We will develop a range of surface potentials and study the surface driven self-assembly in monolayer and thin films. Then, we shall investigate the surface induced assembly of liquid crystalline dendrimers in bulk phases, in wide slit pores and in the cases of the surface anchoring frustration.

The third work package will involve studies of the behaviour of Janus particles in the bulk and at surfaces. In particular, we plan to determine the structure and phase behaviour of self-assembled phases of simple dichotomic (Janus) molecules. Then, we shall investigate transport phenomena in self-assembled fluid nanostructures formed by dichotomic molecules and attempt to develop realistic models of self-assembled phases formed by complex organic fluids.