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Modeling the sorption dynamics of NaH using a reactive force field
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Image of FIG. 1.
FIG. 1.

Bond dissociation curves of small clusters of NaH as calculated by DFT and ReaxFF. The energies were computed with reference to the equilibrium bond length’s energy. In the case of DFT, the equilibrium energy of the singlet state was used as a reference.

Image of FIG. 2.
FIG. 2.

Binding energies of dissociated on high symmetry sites on Na (100) surface.

Image of FIG. 3.
FIG. 3.

Equations of state for two phases(NaCl-type and CsCl-type) of NaH as computed from DFT and ReaxFF.

Image of FIG. 4.
FIG. 4.

(a) Equations of state (compression and expansion) for three crystal structures (Al5, bcc, and fcc) of Na phases as computed by DFT and ReaxFF. (b) Equation of state of the bcc phase including volume expansions to the dissociation limit. In both cases, the energies are calculated with respect to the equilibrium energy of the bcc phase.

Image of FIG. 5.
FIG. 5.

Geometries of the annealed structures of , , and . The big balls represent sodium atoms.

Image of FIG. 6.
FIG. 6.

(a) Abstraction energy, . (b) Desorption energy, , as a function of number of molecules abstracted from the system.

Image of FIG. 7.
FIG. 7.

Histograms showing the charge distribution during abstraction of molecular from cluster.

Image of FIG. 8.
FIG. 8.

Abstraction energy for all hydrogen atoms from different NaH clusters.

Image of FIG. 9.
FIG. 9.

Conformational potential energy landcape during heating of cluster from .

Image of FIG. 10.
FIG. 10.

Mean square displacement for different temperatures for hydrogen. The simulation time corresponds to , with a time step of .

Image of FIG. 11.
FIG. 11.

(a) The temperature dependence of diffusion constant and (b) the dependence of .


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Table I.

Bond energy and bond order parameters. is in kcal/mol.

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Table II.

Atom parameters.

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Table III.

Coulomb parameters.

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Table IV.

Valence angle parameters.

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Table V.

Heat of formation, (in kcal/mol-NaH) of small NaH clusters used in the training set.

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Table VI.

DFT and ReaxFF bond distances and bond angles of small NaH clusters. ReaxFF values are bracketed in bold while the values in square brackets are from Ref. 21, which were computed at the MP2/6–311++G** level of theory.

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Table VII.

Equilibrium lattice constant (Å), bulk modulus (GPa) and the pressure derivative of the bulk modulus for NaH on NaCl-type phase calculated using DFT and ReaxFF. Experimental values and theoretical calculations from other workers are also shown.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modeling the sorption dynamics of NaH using a reactive force field