2019-08-20T00:22:00Z
https://digital.csic.es/dspace-oai/request
oai:digital.csic.es:10261/20511
2018-08-30T10:27:07Z
com_10261_89
com_10261_3
com_10261_34
com_10261_5
col_10261_342
col_10261_287
00925njm 22002777a 4500
dc
Vega, C.
author
Conde, María M.
author
McBride, Carl
author
Abascal, José Luis F.
author
Noya, Eva G.
author
Ramírez, Rafael
author
Sesé, Luis M.
author
2010-01-22
In this note we present results for the heat capacity at constant pressure for the TIP4PQ/2005 model, as obtained from path integral simulations. The model does a rather good job of describing both the heat capacity of ice I$_h$ and of liquid water. Classical simulations using the TIP4P/2005, TIP3P, TIP4P, TIP4P-Ew, SPC/E and TIP5P models are unable to reproduce the heat capacity of water. Given that classical simulations do not satisfy the third law of thermodynamics, one would expect such a failure at low temperatures. However, it seems that for water, nuclear quantum effects influence the heat capacities all the way up to room temperature. The failure of classical simulations to reproduce C_p points to the necessity of incorporating nuclear quantum effects to describe this property accurately.
Journal of Chemical Physics
http://hdl.handle.net/10261/20511
10.1063/1.3298879
water
quantum
simulation
thermodynamic
Heat capacity of water: A signature of nuclear quantum effects