Structure and energetics of thin film water

Journal of Physical Chemistry C

Volumn 115, Issue 11, 2011, Pages 4624-4635

  Romero Vargas Castrillón, Santiago ^a   Giovambattista, Nicolás ^b   Aksay, Ilhan A ^a   Debenedetti, Pablo G ^a  

^a Princeton University   (United States)

^b CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED FILMS; ADSORBED WATER; CRYSTALLINE SILICA; H-BONDS; HYDROGEN BONDINGS; HYDROPHILIC SURFACES; INTERFACIAL WATER MOLECULES; LIQUID-VAPOR INTERFACE; MOLECULAR DIPOLE; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR LAYER; ORIENTATIONAL CORRELATIONS; ORIENTATIONAL STRUCTURE; SILANOL GROUPS; SILICA SURFACE; SOLID SUBSTRATES; SOLID-LIQUID; SOLID-LIQUID INTERFACES; STRUCTURE AND ENERGETICS; SURFACE COVERAGES; SURFACE INTERACTIONS; THIN FILM WATER; WATER MOLECULE; WATER-WATER;

BIOLOGICAL MEMBRANES; COMPUTER SIMULATION; HYDROGEN; HYDROGEN BONDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; MONOLAYERS; SILICA; THIN FILMS;

PHASE INTERFACES;

EID: 79952858809     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1083967     Document Type: Article

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49. melting (cf. section). Further, recent room-temperature AFM experiments (45) have also shown that the first two layers of water on mica, a hydrophilic substrate, have the structure of ice, whereas subsequent layers appear to be liquid-like.
50. -1, (46) which accounts for small contributions to the binding energy arising from from next-nearest and higher neighbors.
51. ads when δ = 1 ML, relative to our work, can in part be attributed to the observation by Yang et al. (8) of certain water molecules forming only two H-bonds with surface silanol groups. Our results show that >90% of molecules form three H-bonds with surface groups; this happens to be the structure predicted for single-molecule adsorption, (8) and the agreement with our results is correspondingly better.
52. DFT calculations (8) also found that certain water molecules form only two H-bonds with surface silanols (and zero with other water molecules). This second structure appears to agree with results from other classical MD simulations (7) but was not found in our results.
53. OH ≈ 0°). As noted in parts a and b of Figure 8, we observe this orientational structure in addition to that in which μ- and both OH- are roughly parallel to the surface.
54. This orientational structure is consistent with that found for water at quartz interfaces using sum-frequency vibrational spectroscopy (SFVS). (15, 14) SFVS experiments over a broad range of pH conditions have provided evidence that water orients its H atoms toward the silica. A further orientation proposed by SFVS-not observed in our simulations-has the water O facing the surface.
55. It should be noted that water orientation at the lv interface depends on the form of the intermolecular potential, specifically on factors such as the quadrupole moment. (48) Results for the TIP4P model show that water orients its dipole vector roughly parallel to the lv interface. (48) This contrasts with the orientation observed in our work, and that of others using polarizable and nonpolarizable potentials, (41, 42) where it is found that water molecules tend to point their protons toward the vapor phase. We note that this model dependence is not an issue at the polar sl interface.