Molecular dynamics of supercooled polymer films F. Varnika, J
between two smooth and purely repulsive walls. The thickness D of the film is about 7 times the bulk radius of gyration. For all temperatures studied, a significant ...
spection of this configuration suggests that the structure ...... in the bulk). For comparison, the MSD of chain's center of mass, g3(t), is also depicted: At short times, ...
As seen from this panel, in the bulk, a two step relaxation is observed: At very short times, /s q can be described as /s q ¼ 1 Ð ÑXstЮ. 2. /2, with the microscopic ...
force is related to the friction coefficient via a fluctuation-dissipation rela- tion, ...... osmotic equation of state for dilute and semidilute polymer solutions for. N < 60. .... simulations at about nine distinct values of A, which are used as in
Oct 1, 2002 - sive experimental and theoretical investigations.1â5 These .... the x direction, a constant shear force, Fe, is applied on each monomer.
Apr 5, 2012 - both the methodology of molecular dynamics simulation and its ..... While there are no analytic formulae to summarize the results neatly, ..... kinds of behavior that can develop, adding to the computational demands. Small ...... influe
May 19, 2016 - [2] with. Wolf shift method has been fitted on the original BKS potential to repro- duce amorphous silica bulk properties. The benefits of this ...
applied using equations of motion. Although modern ... in computing the van der Waals (Lennard-Jones or LJ) and ... For motion integration, we use the Verlet method (de- scribed .... be tuned independently to derive the optimal FPGA circuits.
Jan 26, 2007 - JOURNAL OF APPLIED PHYSICS 101, 023527 2007 ... 101, 023527-1 ... to AIP license or copyright, see http://jap.aip.org/jap/copyright.jsp ...
Jun 9, 2010 - Molecular dynamics study of the ordering of carbon in highly supersaturated -Fe. C. W. Sinclair,1 M. Perez,2 R. G. A. Veiga,2 and A. Weck3.
Jun 3, 2015 - The interaction of dislocations with Frank loops is certainly at the origin of .... Ni is the number of neighbors of atoms i, the CSD parameter Pi is.
the insulating properties of the film prevent cooling through to the air (nondrum) ... PEN films that have the properties required for a standard PET or PEN film,.
completely relaxed to obtain the minimum energy configuration. .... where Ï0 is a pre-exponential factor proportional to the inverse of the Debye frequency and ...
Article history: Received 9 November ... Corresponding author. E-mail address: ... the NRT formula overestimates the amount of created defects. MD simulations ...
intensive research on enhanced separation and condi- .... (0 0 1) sheets are interleaved by planes containing Ca and .... Still we believe that the qualitative.
by molecular dynamics (MD) simulation, some infor- mation, at atomic level, about ..... bonding is more ionic and the Zr ions should be seen as trapped in oxygen ...
Time (s). Thin polymer films on a liquid substrate : Mechanicals properties of thin polymer film (10 nm â 1µm) ... 1.5%). Mechanical response to the surface tensions. Time (s). 10. -9. 10. -8. 10. -7. 10. -6 ... Thermal history and sructural relax
9. Chapter 2. Including the friction stress in the theory of dislocation dissociation ..... particularly a high Ultimate Tensile Stress (UTS) and an excellent ductility.
The first measurements. (by ellipsometry) [2] could be done only for rather large molecular weights, and found a decrease of the glass transition temperature Tg ...
Oct 18, 2005 - Ab initio molecular dynamics calculations of threshold displacement energies in silicon carbide. G. Lucas* and L. Pizzagalli. Laboratoire de ...
Dec 15, 2006 - Classical molecular dynamics simulation of a high energy collision cascade initiated at 50 ... change in the nature of bonding from pure Zr (pure metal- .... [16] J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping Range of Ions.
