Ordering of molecular dipole moments in a nanosized water cluster |
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Authors: | D Yu Dubov A A Vostrikov |
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Institution: | (1) Kutateladze Institute of Thermophysics, Siberian Branch, Russian Academy of Sciences, pr. Lavrent’eva, 1, Novosibirsk, 630090, Russia |
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Abstract: | A water cluster of 1000 molecules is simulated using the method of classical molecular dynamics. The calculation is performed for the “flexible” version of the TIP4P interaction potential for a constant cluster temperature of 180 K. It is found that clusters with a solid crystalline or amorphous core and a liquid-like shell are stable structures. The ferroelectric ordering of the molecular dipole moments in the central part of the cluster is found for both cluster types; this ordering is responsible for a large total dipole moment of these molecular groups. However, this effect is compensated by dipoles in the peripheral cluster layers, so that in general, the mean dipole moment of a cluster appears to be much smaller than that in the case of the random orientation of the cluster molecules. |
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