SPC/Fw model of water: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(Minor edit of units of Ka,b constants)
(Undo revision 14455 by 77.66.238.137 (talk))
Line 1: Line 1:
The '''SPC/Fw''' is a flexible variant of the rigid [[SPC]] model for [[water]]
The '''SPC/Fw''' is a flexible variant of the rigid [[SPC]] model for [[water]]
UNIQ2c14b0eded24b1ba-ref-00000023-QINU.
UNIQe38642ba9c2515d0-ref-00000023-QINU.
This model has also been re-parametrised for quantum simulations, adopting the name '''q-SPC/Fw'''  
This model has also been re-parametrised for quantum simulations, adopting the name '''q-SPC/Fw'''  
UNIQ2c14b0eded24b1ba-ref-00000024-QINU.  
UNIQe38642ba9c2515d0-ref-00000024-QINU.  
The model is given by the intra-molecular component (Eq. 2 of UNIQ2c14b0eded24b1ba-ref-00000025-QINU):
The model is given by the intra-molecular component (Eq. 2 of UNIQe38642ba9c2515d0-ref-00000025-QINU):


:UNIQ2c14b0eded24b1ba-math-00000026-QINU
:UNIQe38642ba9c2515d0-math-00000026-QINU


and the inter-molecular component (Eq. 3 of UNIQ2c14b0eded24b1ba-ref-00000027-QINU):
and the inter-molecular component (Eq. 3 of UNIQe38642ba9c2515d0-ref-00000027-QINU):


:UNIQ2c14b0eded24b1ba-math-00000028-QINU
:UNIQe38642ba9c2515d0-math-00000028-QINU


The parameters for both of these models are given in the following table (Table I of UNIQ2c14b0eded24b1ba-ref-00000029-QINU):
The parameters for both of these models are given in the following table (Table I of UNIQe38642ba9c2515d0-ref-00000029-QINU):


[[Image:Thee_site_water_model.png‎|center|400px]]
[[Image:Thee_site_water_model.png‎|center|400px]]
Line 18: Line 18:
{| style="width:75%; height:100px" border="1"
{| style="width:75%; height:100px" border="1"
|-  
|-  
| Model  || UNIQ2c14b0eded24b1ba-math-0000002A-QINU || UNIQ2c14b0eded24b1ba-math-0000002B-QINU (&Aring;)|| UNIQ2c14b0eded24b1ba-math-0000002C-QINU || UNIQ2c14b0eded24b1ba-math-0000002D-QINU (deg)|| UNIQ2c14b0eded24b1ba-math-0000002E-QINU (&Aring;)|| UNIQ2c14b0eded24b1ba-math-0000002F-QINU (kcal mol<sup>-1</sup>)|| q(O) (e) || q(H) (e)  
| Model  || UNIQe38642ba9c2515d0-math-0000002A-QINU || UNIQe38642ba9c2515d0-math-0000002B-QINU (&Aring;)|| UNIQe38642ba9c2515d0-math-0000002C-QINU || UNIQe38642ba9c2515d0-math-0000002D-QINU (deg)|| UNIQe38642ba9c2515d0-math-0000002E-QINU (&Aring;)|| UNIQe38642ba9c2515d0-math-0000002F-QINU (kcal mol<sup>-1</sup>)|| q(O) (e) || q(H) (e)  
|-  
|-  
| SPC/Fw || 1059.162    || 1.012 || 75.90 || 113.24 || 3.165492 || 0.1554253 || -0.82 || 0.41
| SPC/Fw || 1059.162    || 1.012 || 75.90 || 113.24 || 3.165492 || 0.1554253 || -0.82 || 0.41
Line 24: Line 24:
| q-SPC/Fw || 1059.162  || 1.000 || 75.90 || 112.0  || 3.165492 || 0.1554252 || -0.84 || 0.42
| q-SPC/Fw || 1059.162  || 1.000 || 75.90 || 112.0  || 3.165492 || 0.1554252 || -0.84 || 0.42
|}
|}
where the units of UNIQ2c14b0eded24b1ba-math-00000030-QINU and UNIQ2c14b0eded24b1ba-math-00000031-QINU are kcal.mol<sup>-1</sup>&Aring;<sup>-2</sup> and  kcal.mol<sup>-1</sup>rad.<sup>-2</sup> respectively.
where the units of UNIQe38642ba9c2515d0-math-00000030-QINU and UNIQe38642ba9c2515d0-math-00000031-QINU are kcal.mol<sup>-1</sup>&Aring;<sup>-2</sup>.
==Dielectric constant==
==Dielectric constant==
The dielectric constant has been calculated by  Raabe and  Sadus  UNIQ2c14b0eded24b1ba-ref-00000032-QINU.
The dielectric constant has been calculated by  Raabe and  Sadus  UNIQe38642ba9c2515d0-ref-00000032-QINU.
==References==
==References==
UNIQ2c14b0eded24b1ba-references-00000033-QINU
UNIQe38642ba9c2515d0-references-00000033-QINU
{{numeric}}
{{numeric}}
[[category: water]]
[[category: water]]
[[category: models]]
[[category: models]]

Revision as of 00:06, 28 December 2014

The SPC/Fw is a flexible variant of the rigid SPC model for water ?UNIQe38642ba9c2515d0-ref-00000023-QINU?. This model has also been re-parametrised for quantum simulations, adopting the name q-SPC/Fw ?UNIQe38642ba9c2515d0-ref-00000024-QINU?. The model is given by the intra-molecular component (Eq. 2 of ?UNIQe38642ba9c2515d0-ref-00000025-QINU?):

?UNIQe38642ba9c2515d0-math-00000026-QINU?

and the inter-molecular component (Eq. 3 of ?UNIQe38642ba9c2515d0-ref-00000027-QINU?):

?UNIQe38642ba9c2515d0-math-00000028-QINU?

The parameters for both of these models are given in the following table (Table I of ?UNIQe38642ba9c2515d0-ref-00000029-QINU?):


Model ?UNIQe38642ba9c2515d0-math-0000002A-QINU? ?UNIQe38642ba9c2515d0-math-0000002B-QINU? (Å) ?UNIQe38642ba9c2515d0-math-0000002C-QINU? ?UNIQe38642ba9c2515d0-math-0000002D-QINU? (deg) ?UNIQe38642ba9c2515d0-math-0000002E-QINU? (Å) ?UNIQe38642ba9c2515d0-math-0000002F-QINU? (kcal mol-1) q(O) (e) q(H) (e)
SPC/Fw 1059.162 1.012 75.90 113.24 3.165492 0.1554253 -0.82 0.41
q-SPC/Fw 1059.162 1.000 75.90 112.0 3.165492 0.1554252 -0.84 0.42

where the units of ?UNIQe38642ba9c2515d0-math-00000030-QINU? and ?UNIQe38642ba9c2515d0-math-00000031-QINU? are kcal.mol-1Å-2.

Dielectric constant

The dielectric constant has been calculated by Raabe and Sadus ?UNIQe38642ba9c2515d0-ref-00000032-QINU?.

References

?UNIQe38642ba9c2515d0-references-00000033-QINU?

This page contains numerical values and/or equations. If you intend to use ANY of the numbers or equations found in SklogWiki in any way, you MUST take them from the original published article or book, and cite the relevant source accordingly.
Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=SPC/Fw_model_of_water&oldid=14456"