| 1061 |
|
|
| 1062 |
|
\subsection{Composite sphero-ellipsoids} |
| 1063 |
|
Spherical heads perched on the ends of Gay-Berne ellipsoids have been |
| 1064 |
< |
used recently as models for lipid molecules.\cite{SunGezelter08,Ayton01} |
| 1065 |
< |
|
| 1064 |
> |
used recently as models for lipid |
| 1065 |
> |
molecules.\cite{SunGezelter08,Ayton01} |
| 1066 |
|
MORE DETAILS |
| 1067 |
|
|
| 1068 |
+ |
A reference system composed of a single lipid rigid body embedded in a |
| 1069 |
+ |
sea of 1929 solvent particles was created and run under standard |
| 1070 |
+ |
(microcanonical) molecular dynamics. The resulting viscosity of this |
| 1071 |
+ |
mixture was 0.349 centipoise (as estimated using |
| 1072 |
+ |
Eq. (\ref{eq:shear})). To calculate the hydrodynamic properties of |
| 1073 |
+ |
the lipid rigid body model, we created a rough shell (see |
| 1074 |
+ |
Fig.~\ref{fig:roughShell}), in which the lipid is represented as a |
| 1075 |
+ |
``shell'' made of 3550 identical beads (0.25 \AA\ in diameter) |
| 1076 |
+ |
distributed on the surface. Applying the procedure described in |
| 1077 |
+ |
Sec.~\ref{introEquation:ResistanceTensorArbitraryOrigin}, we |
| 1078 |
+ |
identified the center of resistance, ${\bf r} = $(0 \AA, 0 \AA, 1.46 |
| 1079 |
+ |
\AA). |
| 1080 |
|
|
| 1081 |
|
\subsection{Summary} |
| 1082 |
|
According to our simulations, the langevin dynamics is a reliable |
| 1102 |
|
\cline{2-3} \cline{5-7} |
| 1103 |
|
model & $\eta$ (centipoise) & D & & Analytical & method & Hydrodynamics & simulation \\ |
| 1104 |
|
\hline |
| 1105 |
< |
sphere & 0.261 & ? & & 2.59 & exact & 2.59 & 2.56 \\ |
| 1105 |
> |
sphere & 0.279 & 3.06 & & 2.42 & exact & 2.42 & 2.33 \\ |
| 1106 |
|
ellipsoid & 0.255 & 2.44 & & 2.34 & exact & 2.34 & 2.37 \\ |
| 1107 |
|
& 0.255 & 2.44 & & 2.34 & rough shell & 2.36 & 2.28 \\ |
| 1108 |
< |
dumbbell & 0.322 & ? & & 1.57 & bead model & 1.57 & 1.57 \\ |
| 1109 |
< |
& 0.322 & ? & & 1.57 & rough shell & ? & ? \\ |
| 1108 |
> |
dumbbell & 0.308 & 2.06 & & 1.64 & bead model & 1.65 & 1.62 \\ |
| 1109 |
> |
& 0.308 & 2.06 & & 1.64 & rough shell & 1.59 & 1.62 \\ |
| 1110 |
|
banana & 0.298 & 1.53 & & & rough shell & 1.56 & 1.55 \\ |
| 1111 |
|
lipid & 0.349 & 0.96 & & & rough shell & 1.33 & 1.32 \\ |
| 1112 |
|
\end{tabular} |
| 1131 |
|
\cline{2-3} \cline{5-7} |
| 1132 |
|
model & $\eta$ (centipoise) & $\tau$ & & Perrin & method & Hydrodynamic & simulation \\ |
| 1133 |
|
\hline |
| 1134 |
< |
sphere & 0.261 & & & 9.06 & exact & 9.06 & 9.11 \\ |
| 1134 |
> |
sphere & 0.279 & & & 9.69 & exact & 9.69 & 9.64 \\ |
| 1135 |
|
ellipsoid & 0.255 & 46.7 & & 22.0 & exact & 22.0 & 22.2 \\ |
| 1136 |
|
& 0.255 & 46.7 & & 22.0 & rough shell & 22.6 & 22.2 \\ |
| 1137 |
< |
dumbbell & 0.322 & 14.0 & & & bead model & 52.3 & 52.8 \\ |
| 1138 |
< |
& 0.322 & 14.0 & & & rough shell & ? & ? \\ |
| 1137 |
> |
dumbbell & 0.308 & 14.1 & & & bead model & 50.0 & 50.1 \\ |
| 1138 |
> |
& 0.308 & 14.1 & & & rough shell & 41.5 & 41.3 \\ |
| 1139 |
|
banana & 0.298 & 63.8 & & & rough shell & 70.9 & 70.9 \\ |
| 1140 |
|
lipid & 0.349 & 78.0 & & & rough shell & 76.9 & 77.9 \\ |
| 1141 |
|
\hline |
