Testing a two-state model of nanoconfined liquids: Conformational equilibrium of ethylene glycol in amorphous silica pores

Langmuir

Volumn 22, Issue 26, 2006, Pages 10919-10923

  Gulmen, Tolga S ^a   Thompson, Ward H ^a  

^a UNIVERSITY OF KANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICA PORES; ETHYLENE GLYCOL; NANOCONFINED LIQUIDS;

AMORPHOUS SILICON; COMPUTER SIMULATION; CONFORMATIONS; DECOMPOSITION; ETHYLENE; GLYCOLS; MATHEMATICAL MODELS; SILICA;

POROUS MATERIALS;

EID: 33846340081     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la062285k     Document Type: Article

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64. 1 and the present simulations. (The contradictory experimental data are perhaps due to differences in sample preparation.) We plan to use MD simulations to address the issue of infrared and Raman spectra of nanoconfmed EG in the future.
65. -ΒΔG). Here, the 2 in the denominator comes from the two equivalent gauche forms. Note that this is not the same as the free-energy difference between the gauche and trans minima because the curvature of the free energy as a function of the torsional angle is different for the two conformers.