Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Citations Over TimeTop 1% of 2009 papers
Abstract
We present herein a comprehensive density functional theory study toward assessing the accuracy of two popular gradient-corrected exchange correlation functionals on the structure and density of liquid water at near ambient conditions in the isobaric-isothermal ensemble. Our results indicate that both PBE and BLYP functionals under predict the density and over structure the liquid. Adding the dispersion correction due to Grimme (1, 2) improves the predicted densities for both BLYP and PBE in a significant manner. Moreover, the addition of the dispersion correction for BLYP yields an oxygen-oxygen radial distribution function in excellent agreement with experiment. Thus, we conclude that one can obtain a very satisfactory model for water using BLYP and a correction for dispersion.
Related Papers
- → Speeds of Sound, Densities, Isobaric Thermal Expansion, Compressibilities, and Internal Pressures of Heptan-1-ol, Octan-1-ol, Nonan-1-ol, and Decan-1-ol at Temperatures from (293 to 318) K and Pressures up to 100 MPa(2007)91 cited
- → Measurements of the Isobaric Specific Heat Capacities for trans-1,3,3,3-Tetrafluoropropene (HFO-1234ze(E)) in the Liquid Phase(2010)55 cited
- → Measurement of isobaric heat capacity of pure water up to supercritical conditions(2015)22 cited
- → Determination of the isobaric heat capacity of gases heated by compression using the Clément-Desormes method(2020)5 cited
- → Measurements of Isobaric Heat Capacities for High Pressure Fluids(2005)