We report on results of molecular dynamics simulations for supported polymer films with explicit solvent. The simulation represents the polymers by bead-spring chains and the solvent particles by monomers. The interaction between polymer and solvent favors mixing. We find that the solvent acts as a plasticizer. The glass transition temperature is reduced relative to the pure polymer film. Near we explore equilibrium properties as a function of temperature and solvent concentration. We find that the structure and dynamics of the films are spatially heterogeneous. The solvent density is enriched at the supporting wall and at the free surface where the film is in equilibrium with solvent vapor. At both interfaces the solvent dynamics is fast, but smoothly crosses over to bulk dynamics when moving from the interfaces toward the center of the film. A smooth gradient from enhanced dynamics at the interfaces to bulk behavior in the film center is also found for the monomers. We show that the same formula used to parametrize the spatial gradient of the dynamics in the pure polymer film may also be applied here. Furthermore, we determine the concentration dependence of the relaxation time of the solvent in the center of film and compare this dependence to models proposed in literature.
Skip Nav Destination
Article navigation
7 July 2009
Research Article|
July 01 2009
Molecular dynamics simulations of concentrated polymer solutions in thin film geometry. I. Equilibrium properties near the glass transition
S. Peter;
S. Peter
Institut Charles Sadron
, 23 Rue du Loess, BP 84047, 67034 Strasbourg Cedex 2, France
Search for other works by this author on:
H. Meyer;
H. Meyer
Institut Charles Sadron
, 23 Rue du Loess, BP 84047, 67034 Strasbourg Cedex 2, France
Search for other works by this author on:
J. Baschnagel
J. Baschnagel
a)
Institut Charles Sadron
, 23 Rue du Loess, BP 84047, 67034 Strasbourg Cedex 2, France
Search for other works by this author on:
a)
Author to whom correspondence should be addressed. Electronic mail: baschnag@ics.u-strasbg.fr.
J. Chem. Phys. 131, 014902 (2009)
Article history
Received:
January 13 2009
Accepted:
May 30 2009
Connected Content
A companion article has been published:
Molecular dynamics simulations of concentrated polymer solutions in thin film geometry. II. Solvent evaporation near the glass transition
Citation
S. Peter, H. Meyer, J. Baschnagel; Molecular dynamics simulations of concentrated polymer solutions in thin film geometry. I. Equilibrium properties near the glass transition. J. Chem. Phys. 7 July 2009; 131 (1): 014902. https://doi.org/10.1063/1.3158608
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Could not validate captcha. Please try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
Publisher’s Note: “Polymer-specific effects of bulk relaxation and stringlike correlated motion in the dynamics of a supercooled polymer melt” [J. Chem. Phys. 119 , 5290 (2003)]
J. Chem. Phys. (March 2004)
Molecular dynamics simulations of concentrated polymer solutions in thin film geometry. II. Solvent evaporation near the glass transition
J. Chem. Phys. (July 2009)
Polymer thin film instability from a patterned edge
Appl. Phys. Lett. (July 2014)
Correlation analysis of flow and sound in non-isothermal subsonic jets based on large eddy simulations
Physics of Fluids (April 2022)
Choice of frequency weighting for the evaluation of weapon noise
J Acoust Soc Am (June 1995)