Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 135, Issue 12, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-016-2010-x
Keywords
Density; EFP2; Molecular dynamics; Maximum water density
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Funding
- Agency for Defense Development (ADD)
- EDISON (Education research Integration through Simulation On the Net) Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [2012M3C1A6035358]
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A priori density predictions of 32 molecules were attempted by combining the effective fragment potential version 2 (EFP2) and NPT molecular dynamics (MD) simulations. Our EFP2-MD procedure accurately predicted the density maximum of water as a function of temperature, showing its promising performance in the prediction of molecular density. With the help of a uniform scale factor of 0.9099, the mean absolute deviation and root-mean-square deviation of 32 molecular density predictions as compared to experiments are 0.037 and 0.002 g/cm(3), respectively. They exhibit remarkable accuracy considering the fact that EFP2 is a purely theoretical parameter.
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