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1999 (1)
1Author    J.M M CordeiroRequires cookie*
 Title    Effective Pair Potentials and Structure of Water  
 Abstract    Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simula-tions were carried out in the NPT ensemble at 4 thermodynamic conditions. The results are compared with recent neutron diffraction data. Essentially, the three models capture equally well the thermody-namic and structural features of water. Although they were parametrized to reproduce the water prop-erties at ambient conditions, the agreement with the experimental pair correlation functions was even better at supercritical conditions. This is because the effective pair potentials have some difficulty to re-produce cooperative interactions, like hydrogen bonds. These interactions are less effective at super-critical conditions, where the liquid behaves roughly like a gas 
  Reference    Z. Naturforsch. 54a, 311—316 (1999); received December 16 1998 
  Published    1999 
  Keywords    Monte Carle Simulation, Non-polarizable Water Models, Radial Distribution Functions, Hydrogen-bonds 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0311.pdf 
 Identifier    ZNA-1999-54a-0311 
 Volume    54