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Volumn 113, Issue 42, 2009, Pages 18233-18243

Polyoxometalate keggin anions at aqueous interfaces with organic solvents, ionic liquids, and graphite: A molecular dynamics study

Author keywords

[No Author keywords available]

Indexed keywords

ANION-EXCHANGE MECHANISM; AQUEOUS INTERFACES; BULK WATER; COMPUTATIONAL STUDIES; COUNTERIONS; DISPLAY SURFACE; GRAPHITE SURFACES; KEGGIN-ANION; POLARIZABLE FORCE FIELD; POLYOXOMETALATE ANIONS; POLYOXOMETALATES; POSITIVELY CHARGED; SATURATED MONOLAYERS; SPC/E WATER; SPHERICAL SHAPE; STANDARD CONDITIONS; SUPRAMOLECULAR ORGANIZATIONS;

EID: 70449586905     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp905518p     Document Type: Article
Times cited : (36)

References (77)
  • 39
    • 70449579292 scopus 로고    scopus 로고
    • note
    • 0.05 models), the van der Waals interactions (-290 and-300 kcal/mol, respectively) are still attractive but decrease in magnitude because the coulombic attractions become dominant.
  • 50
    • 70449581274 scopus 로고    scopus 로고
    • note
    • The mixing/demixing simulation was started from an equilibrated "standard system" with juxtaposed liquids. A random distribution of solvent and solute species was prepared by running 2 ns of dynamics at 500 K with, biased potentials (electrostatics divided to 100) to enhance the diffusion. The subsequent demixing dynamics was run for 5 ns at 300 K with reset electrostatics.
  • 51
    • 70449587468 scopus 로고    scopus 로고
    • note
    • 3; Table 1) also led to full phase separation in less than 2 ns, but contained two alternating slabs of each liquid. This was caused by the 3D periodicity, the "elongated" shape of the box, and the surface activity of PWs: all PWs adorbed at the four formed interfaces. See Figure S12.
  • 63
    • 70449585574 scopus 로고    scopus 로고
    • note
    • + species at the aqueous interface with chloroform (Figures 2 and 3) and with "vaccum". In the latter case, according to our simulations (Figure S7), there are no PW's at the interface.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.