SCPDP model of water

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The SCPDP model ^[1] is similar to the SPC model for water. It is polarisable, and has a permanent dipole moment of 1.85D.

Parameters[edit]

parameter	value
$\sigma$	$---{\mathrm {\AA} }$
$\epsilon$	$---$ kJ mol^-1
$r_{\mathrm {OH} }$	$1.000\mathrm {\AA}$
$\angle _{\mathrm {HOH} }$	$109.5^{\circ }$
$q_{\mathrm {O} }$	$----e$
$q_{\mathrm {H} }$	$q_{\mathrm {O} }/2$ (charge neutrality)

Vapour–liquid equilibrium[edit]

Milan Predota , Ariel A. Chialvoa, and Peter T. Cummings "On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation", Fluid Phase Equilibria 183-184 pp. 295-300 (2001)
J. L. Rivera, M. Predota, A. A. Chialvo, and P. T. Cummings "Vapor–liquid equilibrium simulations of the SCPDP model of water", Chemical Physics Letters 357 pp. 189-194 (2002)

References[edit]

↑ Ariel A. Chialvo and Peter T. Cummings "Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions", Journal of Chemical Physics 105 pp. 8274-8281 (1996)

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