Effect of surface polarity on water contact angle and interfacial hydration structure

Journal of Physical Chemistry B

Volumn 111, Issue 32, 2007, Pages 9581-9587

  Giovambattista, Nicolas ^a   Debenedetti, Pablo G ^a   Rossky, Peter J ^b  

^a Princeton University   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DEFECTS; HYDRATION; HYDROPHILICITY; HYDROPHOBICITY; HYDROXYLATION; MAGNETIC MOMENTS; MOLECULAR DYNAMICS; SILICA;

APOLAR SURFACES; PARTIAL ATOMIC CHARGES; SURFACE POLARITY;

CONTACT ANGLE;

EID: 34548259162     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071957s     Document Type: Article

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56. 13 Our results are based on a full-atom silica surface model that, in the absence of electric charges, results in a hydrophobic surface. This surface model allows us to study the effect of surface polarity independently of the effect of the LJ water-surface interaction parameters and surface structure and roughness.
57. For the cases k = 0.8 and k = 1.0, we find that for a wall with L = 13.86 nm, the droplets cover the whole wall area after 500 ps, and periodic boundary conditions affect the results. The results shown in Figures 2 and 3 for k = 0.8,1.0 are obtained using a larger wall with L = 27.72 nm. Because H atoms on the surface are mobile, such simulations are slow, and we could perform runs up to t = 350 ps. At the end of these simulations, we still observe an evolution of the drop profile. Longer simulations are needed to obtain the final drop profiles for k = 0.8, 1.0. The contact angle and drop contact radius values shown in Figure 3 for k > 0.8 should be considered as upper and lower values, respectively, of the real contact angle and drop contact radius. We stress that our results and conclusions do not depend on the precise value of these properties at k > 0.8. For k < 0.6, we have verified that the system has reached equilibrium by comparing the contact angles obtained in the 200-350 and 350-500 ps time intervals. We obtain the same value of contact angle independently of the time interval chosen.
58. 51
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