ISSN:
1573-4900
Keywords:
Monte Carlo
;
Modelling
;
BPA-PC
;
Ellipsoidal model
;
Non-spherical interactions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Summary We introduce a new general model for the simulation of dense macromolecular systems. It consists of basic ellipsoidally shaped units stringed together to form chains, including branched and side chains. The ellipsoidally shaped unit can vary in its principal axes, allowing for flexible modeling of a chain. The variation in the main principal axis is used for the intramolecular potential of the bond type. Intramolecular units interact through a harmonic bond-angle potential and the intermolecular interaction is modelled by a confocally decreasing Lennard-Jones potential. We present the model for the special case of a polycarbonate and indicate the generalization to other cases.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00701677
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