Temperature-dependent structure of methanol-water mixtures on cooling: X-ray and neutron diffraction and molecular dynamics simulations
作者： Ildikó Pethes , László Pusztai , Koji Ohara , Shinji Kohara , Jacques Darpentigny
DOI: 10.1016/J.MOLLIQ.2020.113664
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摘要: Abstract Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both weighted total scattering structure factors over entire composition range (at 12 different methanol concentrations (xM) from 10 100 mol%) temperatures ambient down freezing points mixtures. The new data may later be used as reference in future theoretical simulation studies. measured interpreted molecular dynamics simulations, which all atom OPLS/AA force field model for is combined with SPC/E TIP4P/2005 water potentials. Although was found somewhat more successful, combinations provide least semi-quantitative agreement data. From simulated particle configurations, partial radial distribution functions, well various distributions number hydrogen bonds determined. As a general trend, average increases upon cooling. However, between molecules slightly decreases lowering concentration ca. 30 60 mol% alcohol content. same valid water-water above 70 mol% content, room temperature 193 K.
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