PROJECT 01-0172





Dynamic processes in amorphous glassy polymers and their effect on gas transport: theoretical, experimental and simulation studies




June,1 2002 May 31, 2005




Co-ordinator - Doctor Damian Mooney





The main goal of this Project is to study a influence of chemical structure of the polymer unit on the gas transport parameters by the methods of the conformational analysis, method Monte Carlo and molecular-dynamic method. The main objectives of the project are:

  • To develop and analyze new correlations between conformational rigidity parameters (CRP), small-scale mobility parameters (SSMP) and transport properties of glassy polymers as well as other physicochemical properties.
  • On the basis of the correlations, to formulate the desired design of glassy homo-polymers and copolymers that would provide improved permselective characteristics.
  • To prepare novel corresponding glassy polymers and study their gas permeation properties.
  • To find relations between CRP and small-scale mobility parameters (SSMP) of new polymers by the conformational probe method.
  • To investigate dynamic processes in the polymer-gas system by molecular simulation techniques and compare the simulation data with experimental and theoretical data.
  • To refine correlations between CRP, SSMP and the transport parameters of glassy polymers on the basis of obtained experimental and simulation data and improve the methods of search for advanced membrane materials using CRP and SSMP as input parameters.
  • To develop a novel unified approach for description of gas transport in glassy polymers, which would combine the free volume model and transition state theory since the parameters of both should be related to conformational mobility of glassy polymer chains.

The compulsory important part of the Project is the examination of the developed polymeric materials in gas tranport.










five research teams (two from INTAS members, three from Russia) with complementary expertise will be involved in the project. Theoretical and simulation methods will be used for study of gas transport of glassy polymers . Theoretical investigations will be supported by the experimental studies. 



Dr Damian Mooney

Queen's University Belfast, School of Chemical Engineering, Belfast, United Kingdom

Professor Maria Bruma

Academia Romania, Institute of Macromolecular Chemistry, Iasi, Romania


Alexei Khokhlov

Chair of Polymer and Crystal Physics,

Physics Department, Moscow State University

Moscow, RUSSIA



Yuri Yampolskii



Laboratory of Membrane gas Separation

The Russian Academy of Sciences,

Institute if Petrochemical Synthesis, Moscow, Russia


Alexander Remisov

Chair of Chemical Technology

Kazan State Thechnological University,

Departament of Oil and Oil Chemistry, Kazan, Russia






I.A.Ronova, E.M.Rozhkov, A.Yu.Alentiev, Yu.P.Yampolskii Occupied and accessible Volumes in glassy Polymers and their Relation with gas permeation Parameters. Macromolecul.Theory Simul. In press