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1. 1. A flexible and polarizable water model built on interpolated multipoles

   Författare :Jonatan Öström; Lars Gunnar Moody Pettersson; Gábor Csányi; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Multipole; Regression; Polarization; Machine Learning; Molecular Dynamics; Water; Theoretical Physics; teoretisk fysik;

   Sammanfattning : Water has a rich phase diagram with regions of meta-stability, the prime examples being super-cooled and super-heated liquid water.Below ca 50 °C, water exhibits unusual and not yet fully explained anomalous thermodynamic properties upon cooling, for example a minimum in compressibility at 46 °C, a minimum in heat capacity at 35 °C, a density maximum at 4 °C, and a compressibility maximum at -44 °C in the supercooled liquid, at ambient pressure. LÄS MER