-5.52051
-10.4165
180
2.933969
179.984
-5.52051
-8.45448
Correlated to table 1 we can see the graphics of these values in figure2
In the second part of dynamics simulation of butane, we can know dihedral distribution in the difference temperature (200 K and 500 K) (we can see detail figure3 and figure4). We can analyze that the stability of molecular at 500 K higher than 200 K. We can say that temperature can effect in mobility of molecular. On the other analysis we can predict that the stable configuration occurs at low temperature.
In the second project of polyethylene with 30 repeat units, we also simulate the dynamics molecular (long
chains) for knowing mobility of molecular the stretched molecule, the longer the period for which the chain is simulated. We can see in figure5 and figure6 that the distribution of distance for 600 ps can be reached higher than for 100 ps. We can get the distribution of distance completely coil for longer time.
We can see that result of End to end distance 2>, and Kuhn Segment (ℓ) in table 2 by equation “[1]. Before calculation the values we can know the value of contour length by normal condition. 2> can be obtained by calculating simulation data of end to end distance function of the time.
Table2. The Values of Kuhn segment length parameters of poly ethylene for 100 ps and 600 ps
Parameters
100 ps
600 ps
