1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
“Up” versus “down” alignment and hydration structures of solutes at the air/water interface revealed by heterodyne-detected electronic sum frequency generation with classical molecular dynamics simulation
Rent:
Rent this article for
USD
10.1063/1.3662136
/content/aip/journal/jcp/135/19/10.1063/1.3662136
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3662136
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Im[χ (2)] spectra of (a) DEPNA and (b) PNA at the air/water interface in the SPS polarization combination. The insets show the molecular structures and molecular axes. The z axis is parallel to the transition dipole moment from the ground state to the lowest allowed excited singlet state.

Image of FIG. 2.
FIG. 2.

Averaged molecular orientations of (a) DEPNA and (b) PNA at the air/water interface calculated by the MD simulations. The angles of (a) 73° and (b) 93° between the molecular z axis and the laboratory Z axis represent 〈θ〉 given by the MD simulations. In the stick-model molecular structures, white, green, blue, and red represent the hydrogen, carbon, nitrogen, and oxygen atoms, respectively.

Image of FIG. 3.
FIG. 3.

Two-dimensional density map of water molecules surrounding DEPNA (a) at the air/water interface and (b) in bulk water calculated from the MD simulations. The inset in (a) shows the color scale of the density.

Image of FIG. 4.
FIG. 4.

Two-dimensional density map of water molecules surrounding PNA (a) at the air/water interface and (b) in bulk water calculated from the MD simulations. The inset in (a) shows the color scale of the density.

Loading

Article metrics loading...

/content/aip/journal/jcp/135/19/10.1063/1.3662136
2011-11-21
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: “Up” versus “down” alignment and hydration structures of solutes at the air/water interface revealed by heterodyne-detected electronic sum frequency generation with classical molecular dynamics simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3662136
10.1063/1.3662136
SEARCH_EXPAND_ITEM