576 |
|
0.2057&0&0&0&3.219&10.7373\\ |
577 |
|
\end{array}} \right). |
578 |
|
\] |
579 |
< |
where the units for translational, translation-rotation coupling and |
580 |
< |
rotational tensors are $\frac{kcal \cdot fs}{mol \cdot \rm{\AA}^2}$, |
581 |
< |
$\frac{kcal \cdot fs}{mol \cdot \rm{\AA} \cdot rad}$ and $\frac{kcal |
582 |
< |
\cdot fs}{mol \cdot rad^2}$ respectively. Curves of the velocity |
583 |
< |
auto-correlation functions in Fig.~\ref{langevin:vacf} were shown to |
584 |
< |
match each other very well. However, because of the stochastic |
585 |
< |
nature, simulation using Langevin dynamics was shown to decay |
586 |
< |
slightly faster than MD. In order to study the rotational motion of |
587 |
< |
the molecules, we also calculated the auto-correlation function of |
588 |
< |
the principle axis of the second GB particle, $u$. The discrepancy |
589 |
< |
shown in Fig.~\ref{langevin:uacf} was probably due to the reason |
590 |
< |
that we used the experimental viscosity directly instead of |
591 |
< |
calculating bulk viscosity from simulation. |
579 |
> |
where the units for translational, translation-rotation coupling and rotational tensors are $\frac{kcal \cdot fs}{mol \cdot \rm{\AA}^2}$, $\frac{kcal \cdot fs}{mol \cdot \rm{\AA} \cdot rad}$ and $\frac{kcal \cdot fs}{mol \cdot rad^2}$ respectively. |
580 |
|
|
581 |
+ |
Curves of the velocity auto-correlation functions in |
582 |
+ |
Fig.~\ref{langevin:vacf} were shown to match each other very well. |
583 |
+ |
However, because of the stochastic nature, simulation using Langevin |
584 |
+ |
dynamics was shown to decay slightly faster than MD. In order to |
585 |
+ |
study the rotational motion of the molecules, we also calculated the |
586 |
+ |
auto-correlation function of the principle axis of the second GB |
587 |
+ |
particle, $u$. The discrepancy shown in Fig.~\ref{langevin:uacf} was |
588 |
+ |
probably due to the reason that we used the experimental viscosity directly instead of calculating bulk viscosity from simulation. |
589 |
+ |
|
590 |
|
\begin{figure} |
591 |
|
\centering |
592 |
|
\includegraphics[width=\linewidth]{roughShell.eps} |