| 296 |
|
\hline |
| 297 |
|
Water Model & I$_h$ & I$_c$ & B & Ice-{\it i} & Ice-{\it i}$^\prime$ & $T_m$ (*$T_s$) & $T_b$\\ |
| 298 |
|
\hline |
| 299 |
< |
TIP3P & -11.41(2) & -11.23(3) & -11.82(3) & -12.30(3) & - & 269(4) & 357(2)\\ |
| 300 |
< |
TIP4P & -11.84(3) & -12.04(2) & -12.08(3) & - & -12.33(3) & 266(5) & 354(2)\\ |
| 301 |
< |
TIP5P & -11.85(3) & -11.86(2) & -11.96(2) & - & -12.29(2) & 271(4) & 337(2)\\ |
| 302 |
< |
SPC/E & -12.87(2) & -13.05(2) & -13.26(3) & - & -13.55(2) & 296(3) & 396(2)\\ |
| 303 |
< |
SSD/E & -11.27(2) & -11.19(4) & -12.09(2) & -12.54(2) & - & *355(2) & -\\ |
| 304 |
< |
SSD/RF & -11.96(2) & -11.60(2) & -12.53(3) & -12.79(2) & - & 287(4) & 382(2)\\ |
| 299 |
> |
TIP3P & -11.41(2) & -11.23(3) & -11.82(3) & -12.30(3) & - & 269(7) & 357(4)\\ |
| 300 |
> |
TIP4P & -11.84(3) & -12.04(2) & -12.08(3) & - & -12.33(3) & 262(6) & 354(4)\\ |
| 301 |
> |
TIP5P & -11.85(3) & -11.86(2) & -11.96(2) & - & -12.29(2) & 266(7) & 337(4)\\ |
| 302 |
> |
SPC/E & -12.87(2) & -13.05(2) & -13.26(3) & - & -13.55(2) & 299(6) & 396(4)\\ |
| 303 |
> |
SSD/E & -11.27(2) & -11.19(4) & -12.09(2) & -12.54(2) & - & *355(4) & -\\ |
| 304 |
> |
SSD/RF & -11.96(2) & -11.60(2) & -12.53(3) & -12.79(2) & - & 278(7) & 382(4)\\ |
| 305 |
|
\end{tabular} |
| 306 |
|
\label{freeEnergy} |
| 307 |
|
\end{center} |
| 323 |
|
aspect of this result is that this phase change occurs between |
| 324 |
|
Ice-{\it i} and the liquid state rather than ice I$_h$ and the liquid |
| 325 |
|
state. These results do not contradict other studies. Studies of ice |
| 326 |
< |
I$_h$ using TIP4P predict a $T_m$ ranging from 214 to 238 K |
| 326 |
> |
I$_h$ using TIP4P predict a $T_m$ ranging from 191 to 238 K |
| 327 |
|
(differences being attributed to choice of interaction truncation and |
| 328 |
|
different ordered and disordered molecular |
| 329 |
< |
arrangements).\cite{Vlot99,Gao00,Sanz04} If the presence of ice B and |
| 330 |
< |
Ice-{\it i} were omitted, a $T_m$ value around 210 K would be |
| 329 |
> |
arrangements).\cite{Nada03,Vlot99,Gao00,Sanz04} If the presence of ice B and |
| 330 |
> |
Ice-{\it i} were omitted, a $T_m$ value around 200 K would be |
| 331 |
|
predicted from this work. However, the $T_m$ from Ice-{\it i} is |
| 332 |
< |
calculated to be 265 K, indicating that these simulation based |
| 332 |
> |
calculated to be 262 K, indicating that these simulation based |
| 333 |
|
structures ought to be included in studies probing phase transitions |
| 334 |
|
with this model. Also of interest in these results is that SSD/E does |
| 335 |
|
not exhibit a melting point at 1 atm but does sublime at 355 K. This |
