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Microstructure of neat alcohols: A molecular dynamics study
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10.1063/1.2753482
/content/aip/journal/jcp/127/2/10.1063/1.2753482
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2753482

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Site-site RDFs for methanol. Top panel: for MM (magenta) sites and center of mass (black). Middle panel: for OO (red) and HH (green) sites. Bottom panel for OH (black), OM (cyan), and HM (blue) sites. For all data, full curves are for the OPLS model and dashed for WS model.

Image of FIG. 2.
FIG. 2.

(Color online) Site-site structure factors for some of the RDF shown in Fig. 1, with same color convention. Top panel: MM and center of mass data. Bottom panel: OO, HH, and OH data. The prepeak (see text) is indicated by the arrow.

Image of FIG. 3.
FIG. 3.

(Color online) Site cluster probabilities for OPLS methanol. Left panel: oxygen site clusters for two values; the inset shows (log scale). Right panel: methyl site clusters for two values.

Image of FIG. 4.
FIG. 4.

(Color online) Some characteristic clusters for OPLS methanol.

Image of FIG. 5.
FIG. 5.

(Color online) Site-site RDFs for OPLS tert-butanol. Left panel: MM (magenta), CC (green), and black dashed line for the center of mass RDF. Right panel: OO (red) and HH (blue) (the inset shows detail of the peaks).

Image of FIG. 6.
FIG. 6.

(Color online) Site-site structure factors for OPLS tert-butanol. The prepeak (see text) is indicated by the arrow. The inset shows the same structure factors, but for the model without charges (see text). The color convention is the same as in Fig. 5.

Image of FIG. 7.
FIG. 7.

(Color online) Site cluster probabilities for OPLS tert-butanol. Left panel: oxygen and carbon (inset) clusters for two values. Right panel: methyl group clusters (the inset shows all three probabilities for the whole system size and a fixed value).

Image of FIG. 8.
FIG. 8.

(Color online) Snapshot of the OPLS tert-butanol system.

Image of FIG. 9.
FIG. 9.

(Color online) Some characteristic clusters for OPLS tert-butanol.

Image of FIG. 10.
FIG. 10.

(Color online) Centers of mass cluster probabilities for different values. (a) methanol; (b) tert-butanol.

Image of FIG. 11.
FIG. 11.

(Color online) Structure factors for SPC/E water. Inset: cluster distribution for various values.

Tables

Generic image for table
Table I.

Force field parameters for the two methanol models (OPLS and WS) and the OPLS model for tert-butanol.

Generic image for table
Table II.

Enthalpies, molar volumes, and densities.

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/content/aip/journal/jcp/127/2/10.1063/1.2753482
2007-07-10
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Microstructure of neat alcohols: A molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2753482
10.1063/1.2753482
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