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On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields
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10.1063/1.4771974
/content/aip/journal/jcp/137/24/10.1063/1.4771974
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/24/10.1063/1.4771974

Figures

Image of FIG. 1.
FIG. 1.

(Top panel) Velocity autocorrelation function from AIMD. (Bottom panel) Associated power spectrum obtained by a temporal Fourier transform of the VACF.

Image of FIG. 2.
FIG. 2.

(a) The total entropy of the AIMD simulation as a function of simulation time. We find convergence after 20 ps of MD. (b) Convergence in the entropy of the AIMD simulation with respect to the length of the trajectory. We find that 10 ps of dynamics are required to obtain converged results.

Tables

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Table I.

Standard molar entropy (S 0), enthalpy (H 0), constant volume heat capacity with (C v Q ) and without (C v C ) quantum corrections, and Gibbs free energy (G 0) of liquid water at 298 K from AIMD, ReaxFF MD and various classical MD simulations. The quoted values are statistical averages in 100 ps intervals for the ReaxFF and classical MD trajectories and 10 ps windows for the AIMD simulations. The potential energy from MD (E Pot ) is also tabulated. The statistical uncertainty is quoted in brackets. The excess free energy (ΔG ex ) is also presented by subtracting the idea gas contributions.

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Table II.

Components of the standard molar entropy (J/mol/K) of liquid water at 298 K from various levels of theory and classical force fields. Here, we define the total translational entropy S trans = S diffuse + S lib-trans .

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Table III.

Density ρ, self-diffusion constant D, and % of modes that are diffusional for liquid water at 298 K from AIMD, reactive and classical MD simulations.

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/content/aip/journal/jcp/137/24/10.1063/1.4771974
2012-12-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/24/10.1063/1.4771974
10.1063/1.4771974
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