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Towards an understanding of many-particle effects in hydrophobic association in methane solutions
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10.1063/1.3521480
/content/aip/journal/jcp/134/3/10.1063/1.3521480
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3521480

Figures

Image of FIG. 1.
FIG. 1.

N-Me PMFs in c.m. coordinates, ; arrows indicate changes in the PMFs as increases.

Image of FIG. 2.
FIG. 2.

Properties of Me cluster distributions as functions of the largest distance between Me c.m. within the cluster. Two Me molecules belong to the same cluster if the distance between their c.m. is within . Panel (a): cluster average size is ; panel (b): cluster maximal size is ; panel (c): average number of three-Me clusters is . In all panels, dashed and dotted lines show distributions for the 64/2560 system at T = 275 and T = 325 K, respectively.

Image of FIG. 3.
FIG. 3.

Solvent-cavity PMFs in c.m. coordinates, ; arrows indicate changes in the PMFs as increases.

Image of FIG. 4.
FIG. 4.

Atom contributions to the PMFs at T = 300 K from Fig. 1; arrows indicate changes in the as increases. The dotted line in the C-H panel depicts the PMF of the 7/512 system at T = 300 K from Fig. 1, which is scaled down by a factor of 4.

Image of FIG. 5.
FIG. 5.

Atom contributions to the at T = 300 K from Fig. 3; arrows indicate changes in the as increases. The dashed and dotted lines in the C-H panel depict the and , respectively, for the 7/512 system at T = 300 K, which are scaled down by a factor of 4.

Image of FIG. 6.
FIG. 6.

Panel (a): N-Me entropies (solid) and (dashed); Panel (b): N-Me enthalpy (solid) and entropy (dashed) potentials; Panel (c): N-Me heat capacity .

Image of FIG. 7.
FIG. 7.

Atom contributions to potentials shown in Fig. 6; shown are (solid), (dashed); arrows indicate changes in the as increases. The dotted line in the C-H panel depicts the of the 7/512 system at T = 300 K from Fig. 1, which is scaled down by a factor of 4.

Image of FIG. 8.
FIG. 8.

Explicit-water N-Me PMF , , and for various systems at T = 300 K; arrows indicate changes as increases.

Image of FIG. 9.
FIG. 9.

Temperature dependence for the , , and PMFs as in Fig. 8 for the 64/2560 and 30/512 systems; arrows indicate changes in the effective potentials with a temperature increase.

Image of FIG. 10.
FIG. 10.

Panel (a): RDFs obtained for 64/2560 system from atomistic (solid) and CG simulations using the , , potentials from 64/2560 (dashed) and 64/1280 (dot-dashed) systems. Panel (b): RDFs of the 64/1280 system from atomistic (solid) and CG (dashed) simulations using the 64/1280 potentials.

Image of FIG. 11.
FIG. 11.

Distributions as in Fig. 2 for the 64/2560 system from all-atom (thin lines) and CG simulations with 64/2560 potentials (thick) and with 64/1280 potentials (dashed). Panel (a): and distributions; panel (b): distribution.

Tables

Generic image for table
Table I.

Positions and depths/heights of the minima and barriers in the PMFs for various and T. Data are shown for the contact minimum (CM), desolvation barrier (DB), solvent-separated minimum (SSM), and dissolution barrier (DisB). The first number is the position (nm) and the second number is the depth/height (kJ/mol).

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/content/aip/journal/jcp/134/3/10.1063/1.3521480
2011-01-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Towards an understanding of many-particle effects in hydrophobic association in methane solutions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3521480
10.1063/1.3521480
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