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Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
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10.1063/1.3245962
/content/aip/journal/jcp/131/14/10.1063/1.3245962
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3245962

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the potential energy surface of dimer obtained from different methods. Two different geometries of dimers are considered. (i) Cross configuration (similar to the sign) and (ii) slid parallel.

Image of FIG. 2.
FIG. 2.

Probability distribution of C–O bond distance obtained from simulations with and without vdW corrections, at two densities of the fluid.

Image of FIG. 3.
FIG. 3.

Intermolecular pair correlation functions: (a) C–C, (b) C–O, and (c) O–O pairs.

Image of FIG. 4.
FIG. 4.

Mean value of the second order Legendre polynomial function of the angle formed by backbone vectors of a pair of molecules, as a function of distance between them.

Tables

Generic image for table
Table I.

Coefficients for empirical vdW correction. The values are scaled with factors of and for the and coefficients, respectively (Ref. 34).

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/content/aip/journal/jcp/131/14/10.1063/1.3245962
2009-10-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/14/10.1063/1.3245962
10.1063/1.3245962
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