Browsing by Author "Suter, U. W."
Now showing items 1-8 of 8
-
Article
A critical evaluation of novel algorithms for the off-lattice Monte Carlo simulation of condensed polymer phases
Leontidis, Epameinondas; De Pablo, J. J.; Laso, M.; Suter, U. W. (1994)Novel composite algorithms for efficient off-lattice simulations of dense polymer phases are implemented and evaluated in the case of polyethylene in the united and explicit atom approximations. The simulation algorithms ...
-
Article
The Mechanism of Spectral Shift and Inhomogeneous Broadening of an Aromatic Chromophore in a Polymer Glass
Leontidis, Epameinondas; Suter, U. W.; Schütz, M.; Lüthi, H. -P; Renn, A.; Wild, U. P. (1995)We have attempted to obtain microscopic-level understanding of the absorption band of the chromophore s-tetrazine in a glassy polymer matrix (atactic polypropylene) at low temperatures. Our investigation has focused on the ...
-
Article
Monte Carlo algorithms for the atomistic simulation of condensed polymer phases
Leontidis, Epameinondas; Forrest, B. M.; Widmann, A. H.; Suter, U. W. (1995)Significant progress has been made recently in the field of atomistic simulation of polymer melts through the advent of new powerful Monte Carlo methods. This article reviews the state of the art in the area. Sampling the ...
-
Article
Monte carlo methodologies for enhanced configurational sampling of dense systems: Motion of a spherical solute in a polymer melt as a model problem
Leontidis, Epameinondas; Suter, U. W. (1994)A number of traditional and novel Monte Carlo (MC) methodologies for configurational sampling in condensed phases are studied. The stochastic motion of a spherical solute molecule in a melt of short polyethylene chains is ...
-
Article
Normal and defective perylene substitution sites in alkane crystals
Leontidis, Epameinondas; Heinz, H.; Palewska, K.; Wallenborn, E. -U; Suter, U. W. (2001)The substitution nature of perylene in polycrystalline solid alkane matrices was examined. Low temperature excitation-emission matrix spectroscopy was used to determine substitution sites in alkane matrices from hexane to ...
-
Article
A normal-mode study of a polymer glass containing a chromophore impurity
Forrest, B. M.; Leontidis, Epameinondas; Suter, U. W. (1996)We examine the vibrational density of states of atomistic models of polypropylene glasses containing a single impurity molecule of s-tetrazine. We discuss existing methods and develop new ones to achieve significant data ...
-
Article
The Shpol'skii system perylene in n-hexane: A computational study of inclusion sites
Wallenborn, E. -U; Leontidis, Epameinondas; Palewska, K.; Suter, U. W.; Wild, U. P. (2000)We present a combined quantum mechanics/molecular mechanics study of the Shpol'skii system perylene/n-hexane. The system was modeled utilizing a customized pcff-derived force field optimized with a balanced set of optimization ...
-
Article
Simple and accurate computations of solvatochromic shifts in π → π* transitions of aromatic chromophores
Heinz, H.; Suter, U. W.; Leontidis, Epameinondas (2001)A new approach is introduced for calculating the spectral shifts of the most bathochromic π → π * transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and liquid n-alkane matrixes ...