SIMULATION OF MINIMUM ICE UNIT AND ITS EFFECT ON WATER PROPERTIES

Changsheng Peng () and Shaoxian Song
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Changsheng Peng: The Key Lab of Marine Environmental Science and Ecology, Ministry of Education, Ocean University of China, Qingdao 266100, China
Shaoxian Song: Instituto de Metalurgia Universidad, Autónoma de San Luis Potosí San Luis Potosí, C. P. 78210, Mexico

Surface Review and Letters (SRL), 2008, vol. 15, issue 06, 841-846

Abstract: The formation of a minimum ice unit (MIU) and ice crystal is simulated. The simulation indicates that an MIU is made up of10H2Omolecules, and the MIU shows a four-hexagon cage structure. On the basis of simulation, we can calculate that 1 mol ice crystal contains 2 mol hydrogen bonds, and 16.67% hydrogen bonds should be broken during water fusion at 0°C. A total of 12.5% hydrogen bonds should be broken when 1 mol water is heated from 0°C to 100°C, and 70.83% hydrogen bonds should be broken when 1 mol water is vaporized into steam at 100°C. A total of 8.33% volume contract during water fusion at 0°C can also be calculated according to the MIU simulation in this paper.

Keywords: Minimum ice unit (MIU); simulation; hydrogen bonds; H2Omolecules; water properties (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08012104

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