Published November 16, 2005 | Version v1
Journal article

Can simple models describe the phase diagram of water?

  • 1. Departamento de QuImica Fisica, Facultad de Ciencias QuImicas, Universidad Complutense, 28040 Madrid (Spain)

Description

The melting point of ice Ih for the TIP3P, SPC, SPC/E, TIP4P, TIP4P/Ew and TIP5P models has been determined by computer simulation. It has been found that the melting points of ice Ih for these models are 146, 190, 215, 232, 245 and 274 K respectively. Thus from the models of water available so far only TIP5P reproduces the experimental melting point of water. The relative stability of ice II with respect to ice Ih at the normal melting point has also been considered. Ice II is more stable than ice Ih for the TIP3P, SPC, SPC/E and TIP5P models. Only for the TIP4P and TIP4P/Ew models is ice Ih more stable than ice II at low pressures. The complete phase diagram for the SPC/E, TIP4P and TIP5P models has been computed. It has been found that SPC/E and TIP5P do not correctly describe the phase diagram of water. However, TIP4P provides a qualitatively correct description of the phase diagram of water. A slight modification of the parameters of the TIP4P model yields a new model, denoted as TIP4P/ice, which reproduces the experimental melting point of water and provides an excellent description of the densities of all ice phases

Availability note (English)

Available online at http://stacks.iop.org/0953-8984/17/S3283/cm5_45_013.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/

Additional details

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
17
Journal Issue
45
Journal Page Range
p. S3283-S3288
ISSN
0953-8984
CODEN
JCOMEL

Conference

Title
European Physical Society 6. liquid matter conference
Dates
2-6 Jul 2005
Place
Utrecht (Netherlands)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
37059376
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
COMPUTERIZED SIMULATION; DENSITY; ICE; MELTING POINTS; MODIFICATIONS; PHASE DIAGRAMS; STABILITY; WATER
Descriptors DEC
DIAGRAMS; HYDROGEN COMPOUNDS; INFORMATION; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; SIMULATION; THERMODYNAMIC PROPERTIES; TRANSITION TEMPERATURE