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Article: Recent findings in physical chemistry described by researchers from Purdue University.
- Article from:
- Chemicals & Chemistry
- Article date:
- November 13, 2009
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"We combine classical molecular dynamics simulations and quantum density functional theory calculations to study the temperature effects on the electron affinity of the water octamer. The atomistic simulations provide a sample of the cluster's conformations as a function of the temperature, on which the density functional calculations are carried on," researchers in the United States report.
"As the temperature increases, the cluster undergoes its characteristic phase change from a cubic, solidlike structure to a liquidlike state. This phase change is also reflected by an increase on the total dipole moment of the cluster. The quantum calculations indicate that ...
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