403 |
|
\begin{equation} |
404 |
|
\left\langle {F_{r,i}^l (t)(F_{r,i}^l (t'))^T } \right\rangle = |
405 |
|
\left\langle {F_{r,i}^b (t)(F_{r,i}^b (t'))^T } \right\rangle = |
406 |
< |
2k_B T\Xi _R \delta (t - t'). |
406 |
> |
2k_B T\Xi _R \delta (t - t'). \label{randomForce} |
407 |
|
\end{equation} |
408 |
|
|
409 |
|
The equation of motion for $v_i$ can be written as |
517 |
|
|
518 |
|
\section{Results and discussion} |
519 |
|
|
520 |
< |
The Langevin algorithm described in Sec.~\ref{LDRB} has been |
521 |
< |
implemented in {\sc oopse}\cite{Meineke2005} and applied to several |
522 |
< |
test systems. |
523 |
< |
|
524 |
< |
\subsection{Langevin dynamics of} |
520 |
> |
The Langevin algorithm described in previous section has been |
521 |
> |
implemented in {\sc oopse}\cite{Meineke2005} and applied to the |
522 |
> |
studies of kinetics and thermodynamic properties in several systems. |
523 |
|
|
524 |
+ |
\subsection{Temperature control} |
525 |
+ |
|
526 |
+ |
As shown in Eq.~\ref{randomForce}, random collisions associated with |
527 |
+ |
the solvent's thermal motions is controlled by the external |
528 |
+ |
temperature. The capability to maintain the temperature of the whole |
529 |
+ |
system was usually used to measure the stability and efficiency of |
530 |
+ |
the algorithm. In order to verify the stability of this new |
531 |
+ |
algorithm, a series of simulations are performed on system |
532 |
+ |
consisiting of 256 SSD water molecules with different viscosities. |
533 |
+ |
Initial configuration for the simulations is taken from a 1ns NVT |
534 |
+ |
simulation with a cubic box of 19.7166~\AA. All simulation are |
535 |
+ |
carried out with cutoff radius of 9~\AA and 2 fs time step for 1 ns |
536 |
+ |
with reference temperature at 300~K. Average temperature as a |
537 |
+ |
function of $\eta$ is shown in Table \ref{langevin:viscosity} where |
538 |
+ |
the temperatures range from 303.04~K to 300.47~K for $\eta = 0.01 - |
539 |
+ |
1$ poise. The better temperature control at higher viscosity can be |
540 |
+ |
explained by the finite size effect and relative slow relaxation |
541 |
+ |
rate at lower viscosity regime. |
542 |
+ |
\begin{table} |
543 |
+ |
\caption{Average temperatures from Langevin dynamics simulations of |
544 |
+ |
SSD water molecules with reference temperature at 300~K.} |
545 |
+ |
\label{langevin:viscosity} |
546 |
+ |
\begin{center} |
547 |
+ |
\begin{tabular}{|l|l|l|} |
548 |
+ |
\hline |
549 |
+ |
\eta & ${\rm{T}}_{{\rm{avg}}}$ & ${\rm{T}}_{{\rm{rms}}}$ \\ |
550 |
+ |
1 & 300.47 & 10.99 \\ |
551 |
+ |
0.1 & 301.19 & 11.136 \\ |
552 |
+ |
0.01 & 303.04 & 11.796 \\ |
553 |
+ |
\hline |
554 |
+ |
\end{tabular} |
555 |
+ |
\end{center} |
556 |
+ |
\end{table} |
557 |
+ |
|
558 |
+ |
Another set of calculation were performed to study the efficiency of |
559 |
+ |
temperature control using different temperature coupling schemes. |
560 |
+ |
The starting configuration is cooled to 173~K and evolved using NVE, |
561 |
+ |
NVT, and Langevin dynamic with time step of 2 fs. |
562 |
+ |
Fig.~\ref{langevin:temperature} shows the heating curve obtained as |
563 |
+ |
the systems reach equilibrium. The orange curve in |
564 |
+ |
Fig.~\ref{langevin:temperature} represents the simulation using |
565 |
+ |
Nos\'e-Hoover temperature scaling scheme with thermostat of 5 ps |
566 |
+ |
which gives reasonable tight coupling, while the blue one from |
567 |
+ |
Langevin dynamics with viscosity of 0.1 poise demonstrates a faster |
568 |
+ |
scaling to the desire temperature. In extremely lower friction |
569 |
+ |
regime (when $ \eta \approx 0$), Langevin dynamics becomes normal |
570 |
+ |
NVE (see green curve in Fig.~\ref{langevin:temperature}) which loses |
571 |
+ |
the temperature control ability. |
572 |
+ |
|
573 |
+ |
|
574 |
|
\begin{figure} |
575 |
|
\centering |
576 |
|
\includegraphics[width=\linewidth]{temperature.eps} |
577 |
< |
\caption[]{.} \label{langevin:temperature} |
577 |
> |
\caption[Plot of Temperature Fluctuation Versus Time]{Plot of |
578 |
> |
temperature fluctuation versus time.} \label{langevin:temperature} |
579 |
|
\end{figure} |
580 |
|
|
581 |
< |
\subsection{LD of banana-shaped molecule} |
581 |
> |
\subsection{Langevin dynamics of banana-shaped molecule} |
582 |
|
|
534 |
– |
|
583 |
|
\begin{figure} |
584 |
|
\centering |
585 |
|
\includegraphics[width=\linewidth]{one_banana.eps} |
592 |
|
\caption[Rough Shell]{Rough Shell.} \label{langevin:roughShell} |
593 |
|
\end{figure} |
594 |
|
|
547 |
– |
|
595 |
|
\begin{figure} |
596 |
|
\centering |
597 |
|
\includegraphics[width=\linewidth]{twoBanana.eps} |