Center-of-mass velocity autocorrelation function (inset) and power spectrum of pure methanol (solid line) and methanol in a 50% mixture with water (dashed line).
Center-of-mass velocity autocorrelation function spectrum of methanol and contributions from the methanol hydroxyl hydrogen atom (dash dot-dotted line) and the methanol molecular axis (dashed line).
Center-of-mass velocity autocorrelation function spectrum of methanol in a 50% mixture with water (solid line) and contributions from the methanol methyl hydrogen atoms (dash dot-dotted line) and the methanol molecular axis (dashed line).
Hydrogen-bonding correlation spectrum of (a) methanol-methanol associations in pure methanol, (b) methanol-methanol associations in a 50% methanol-water mixture, (c) methanol-water associations in a 50% methanol-water mixture, and (d) water-water associations in a 50% methanol-water mixture calculated using Eq. (2). Motions within the hydrogen-bonding network are defined by the use of a reference frame that is shown in the top right corner of (a) and described in greater detail in Sec. III B. The dotted line refers to the axis; solid line, the axis; and the dashed line, the axis. The inset in (b)–(d) shows the region of the correlation spectrum in greater detail.
(a) Orientational correlation function of pure methanol (solid line) and methanol in a 50% mixture with water (dashed line) calculated using Eq. (3). (b) Fourier spectrum of the orientational correlation function of methanol (solid line) and methanol in the mixture (dashed line) in the spectral region. The inset shows the entire spectral region.
Velocity autocorrelation function (inset) and power spectrum of the methanol hydroxyl hydrogen atom in pure methanol (dashed line) and methanol in the 50% mixture with water (solid line).
Experimental FIR-absorption spectrum of (a) pure water, (b) , (c) , (d) , and (e) pure methanol at in the spectral region at a resolution.
(a) Experimental FIR-absorption spectrum of the methanol-water mixture in the region. (b) Total dipole absorption spectrum of the 50% mixture of methanol and water from the simulation divided into components relating to the molecular principal axes of the molecules: axis (dashed line with open circles), axis (short dotted line), and axis (solid line with closed circles). A description of the methanol molecular axis is provided in Sec. III A. For water, the principal axis ( axis) is perpendicular to the plane of the molecule, the axis bisects the HOH angle in the molecular plane, and the axis is normal to the molecular plane.
The region of the total dipole spectrum from the simulation of (a) pure methanol and (b) of the 50% methanol-water mixture. The inset in both figures displays the spectral region of the respective liquids.
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