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Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces
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View: Figures


Image of FIG. 1.
FIG. 1.

Cartoon representations of the Marcelja-Radic theory with water molecules oriented in a symmetrical way (a) and in an asymmetrical way (b), with respect to the axis O’O.

Image of FIG. 2.
FIG. 2.

(a) An initial structure of a system having two PC-headgroup plates immersed in water, when the separation distance is 2.5 nm. (b) Charge distribution of the zwitterionic PC headgroup. (c) Charge distribution of the cationic headgroup in the C-plate. (d) An initial structure of a system having a C-plate (left) and a PC-headgroup plate (right) in water at a separation of 1.5 nm. To neutralize the whole system, chloride ions (orange) are introduced as counterions but frozen at the given positions. Water molecules are not presented for clarity.

Image of FIG. 3.
FIG. 3.

PMF between a C-plate and a PC-headgroup plate, and its decomposition into contributions from the direct and solution-mediated interactions.

Image of FIG. 4.
FIG. 4.

Comparison of solution-mediated interactions when interactions are between: (i) two zwitterionic PC-headgroup plates, (ii) two hydrophobic CRPC plates, (iii) one zwitterionic PC-headgroup plate and one cationic C-plate.

Image of FIG. 5.
FIG. 5.

Enthalpic (ΔH) and entropic (−TΔS) contributions to the solution-mediated interaction for the system containing a zwitterionic PC-headgroup plate and a cationic C-plate. The error bars are calculated from standard deviation. For clarity, we only display the error bars at every 10 data points (1 nm interval).

Image of FIG. 6.
FIG. 6.

Profiles of the dipole moment orientation (blue) and the number density (red) of water molecules at the interplate distance of 1.6 nm. (Upper panel) The plots are for the case of C-plate (z < 0) opposing the PC-headgroup plate (z > 0). (Lower panel) The plots are for the case of two PC-headgroup plates. Only the column of the water molecules within the x-y dimensions of the plates is considered for the analysis. The number density is normalized by the bulk water number density and the dipole moment orientation profile is in dimensionless units.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces