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Towards the ultimate model of water: The Quantum Drude
http://phys.org/news/2015-05-ultimate.html
Towards the ultimate model of water
18 minutes ago
Researchers from the National Physical Laboratory (NPL), IBM and the University of Edinburgh have developed the first conceptually simple but broadly applicable model for water.
<snip>
But while water (in its liquid, solid and vapour forms) is one of the most common substances on Earth, many of its life-sustaining properties remain a mystery. Understanding how a molecule of such apparent simplicity can encode for complex and unusual behaviour across a wide range of pressures and temperatures has been an enduring challenge for scientists.
<snip>
Reporting in Proceedings of the National Academy of Sciences, the team showed that their 'Quantum Drude Model' captures the full range of electronic responses of water molecules and that these are essential for a complete prediction of water's signature properties, covering liquid-gas phase equilibria from freezing to the critical point. These results establish the first conceptually simple, intuitive but broadly applicable model for water.
The method's success describing a challenging system such as water means it could be applied more generally to tackle new problems in materials science and provide insights into the molecular origin of complexity across the physical and life sciences.
<snip>
More information: "Signature properties of water: Their molecular electronic origins." PNAS 2015 ; published ahead of print May 4, 2015, DOI: 10.1073/pnas.1418982112
Towards the ultimate model of water
18 minutes ago
Researchers from the National Physical Laboratory (NPL), IBM and the University of Edinburgh have developed the first conceptually simple but broadly applicable model for water.
<snip>
But while water (in its liquid, solid and vapour forms) is one of the most common substances on Earth, many of its life-sustaining properties remain a mystery. Understanding how a molecule of such apparent simplicity can encode for complex and unusual behaviour across a wide range of pressures and temperatures has been an enduring challenge for scientists.
<snip>
Reporting in Proceedings of the National Academy of Sciences, the team showed that their 'Quantum Drude Model' captures the full range of electronic responses of water molecules and that these are essential for a complete prediction of water's signature properties, covering liquid-gas phase equilibria from freezing to the critical point. These results establish the first conceptually simple, intuitive but broadly applicable model for water.
The method's success describing a challenging system such as water means it could be applied more generally to tackle new problems in materials science and provide insights into the molecular origin of complexity across the physical and life sciences.
<snip>
More information: "Signature properties of water: Their molecular electronic origins." PNAS 2015 ; published ahead of print May 4, 2015, DOI: 10.1073/pnas.1418982112
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