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Torsional potential functions 282 Subject

In the previous section, the adaptation of the RIS model was based on the distance between next-nearest neighbor beads. This approach is obviously inadequate for CH3-CHX-CH2-CHX-CH3, because it necessarily abandons the ability to attribute different conformational characteristics to the meso and racemo stereoisomers. Therefore a more robust adaption of the RIS model to the 2nnd lattice is necessary if one wants to investigate the influence of stereochemical composition and stereochemical sequence on vinyl polymers [156]. Here we describe a method that has this capability. Of course, this method retains the ability to treat chains such as PE in which the bonds are subject to symmetric torsion potential energy functions. [Pg.94]

Fig. 3.7. A united-atom PE chain constituted of 100 united atoms mapped around a stream line. The bond angles as well as the bond lengths have been kept fixed. The torsion angles have been subject to a minimization considering a three-fold potential accounting for the simplified chemical structure of the chain. An additional proximity function has been used to force the chain to follow the trajectory of the stream line [114]... Fig. 3.7. A united-atom PE chain constituted of 100 united atoms mapped around a stream line. The bond angles as well as the bond lengths have been kept fixed. The torsion angles have been subject to a minimization considering a three-fold potential accounting for the simplified chemical structure of the chain. An additional proximity function has been used to force the chain to follow the trajectory of the stream line [114]...

See other pages where Torsional potential functions 282 Subject is mentioned: [Pg.91]    [Pg.92]    [Pg.100]    [Pg.91]    [Pg.232]    [Pg.88]    [Pg.89]    [Pg.272]    [Pg.339]    [Pg.133]    [Pg.279]    [Pg.142]    [Pg.132]    [Pg.408]    [Pg.225]    [Pg.513]    [Pg.514]    [Pg.399]    [Pg.107]   


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Functionals Subject

Potential function

Potential function torsion

Potential torsional

Potentials potential functions

Subject function

Subject functional

Subject potential

Torsion function

Torsional potential functions

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