| 75 |
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system geometry. An affine transform scales both the box lengths as |
| 76 |
|
well as the scaled particle positions (but not the sizes of the |
| 77 |
|
particles). The most common constant pressure methods, including the |
| 78 |
< |
Melchionna modification\cite{melchionna93} to the |
| 78 |
> |
Melchionna modification\cite{Melchionna1993} to the |
| 79 |
|
Nos\'e-Hoover-Andersen equations of motion, the Berendsen pressure |
| 80 |
|
bath, and the Langevin Piston, all utilize coordinate transformation |
| 81 |
|
to adjust the box volume. |
| 166 |
|
\Xi_f(t)\delta(t-t^\prime) |
| 167 |
|
\end{eqnarray} |
| 168 |
|
|
| 169 |
< |
Implemented in OpenMD.\cite{Meineke:2005gd,openmd} |
| 169 |
> |
Implemented in OpenMD.\cite{Meineke2005,openmd} |
| 170 |
|
|
| 171 |
|
\section{Tests \& Applications} |
| 172 |
|
|
| 215 |
|
|
| 216 |
|
to calculate the the isothermal compressibility at each target pressure. These calculations yielded compressibility values that were dramatically higher than both previous simulations and experiment. The particular compressibility expression used requires the calculation of both a volume and pressure differential, thereby stipulating that the data from at least two simulations at different pressures must be used to calculate the isothermal compressibility at one pressure. |
| 217 |
|
|
| 218 |
< |
Per the fluctuation dissipation theorem \cite{Debendedetti1986}, the hull volume fluctuation in any given simulation can be used to calculated the isothermal compressibility at that particular pressure |
| 218 |
> |
Per the fluctuation dissipation theorem \cite{Debenedetti1986}, the hull volume fluctuation in any given simulation can be used to calculated the isothermal compressibility at that particular pressure |
| 219 |
|
|
| 220 |
|
\begin{equation} |
| 221 |
|
\kappa_{T} = \frac{\left \langle V^{2} \right \rangle - \left \langle V \right \rangle ^{2}}{V \, k_{B} \, T} |
