X-ray diffraction studies on methanol–water, ethanol–water, and 2-propanol–water mixtures at low temperatures

Takamuku, Toshiyuki; Saisho, Kensuke; Nozawa, Shuntarou; Yamaguchi, Toshio

doi:10.1016/j.molliq.2004.10.020

Cited by 90 publications

(86 citation statements)

References 20 publications

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“…The thermal diffusion behavior of those two systems follows a similar trend with respect to temperature, whereas the water content at the sign change concentration is higher for acetone/water than for DMSO/water. Takamuku et al 36 investigated aqueous solutions at low temperatures by X-ray scattering.…”

Section: Resultsmentioning

confidence: 99%

Systematic study of the thermal diffusion in associated mixtures

Polyakov

Wiegand

2008

The Journal of Chemical Physics

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We performed systematic temperature and concentration dependent measurements of the Soret coefficient in different associated binary mixtures of water, deuterated water, dimethyl sulfoxide (DMSO), methanol, ethanol, acetone, methanol, 1-propanol, 2-propanol, propionaldehyde using the so called thermal diffusion forced Rayleigh scattering method. For some of the associating binary mixtures such as ethanol/water, acetone/water and DMSO/water the concentration x ± w at which the Soret coefficient changes its sign does not depend on temperature and is equal to the concentration x × w where the Soret coefficient isotherms intersect. While for others such as 1-propanol/water, 2-propanol/water and ethanol/DMSO the sign change concentration is temperature dependent, which is the typical behavior observed for non-associating mixtures. For systems with x ± w = x × w we found that x ± w depends linearly on the ratio of the vaporization enthalpies of the pure components. Probably due to the similarity of methanol and DMSO we do not observe a sign change for this mixture. The obtained results are related to structural changes in the fluid observed by nuclear magnetic resonance, mass specrometric and X-ray experiments in the literature. Furthermore we discuss the influence of hydrophilic and hydrophobic interactions and the solubility on thermal diffusion behavior.

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Section: Resultsmentioning

confidence: 99%

Systematic study of the thermal diffusion in associated mixtures

Polyakov

Wiegand

2008

The Journal of Chemical Physics

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“…The structure of small organic liquid molecules can be investigated by different experimental techniques (for example electron 7 , neutron 8 and X-ray diffraction 9 , infrared 10 , Raman 11 and NMR 12 spectroscopy) or using theoretical approaches like ab initio calculations 13 , density functional theory 14 or integral equations 15 . Different simulation methods are available, as well, that apply interaction potential functions: molecular dynamics (MD) 16 and standard (Metropolis) Monte Carlo 17 simulations are the best known examples.…”

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confidence: 99%

The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

Gereben

Pusztai

2013

The Journal of Chemical Physics

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The liquid structure of tetrachloroethene has been investigated on the basis of measured neutron and X-ray scattering structure factors, applying molecular dynamics simulations and reverse Monte Carlo (RMC) modeling with flexible molecules and interatomic potentials. As no complete all-atom force field parameter set could be found for this planar molecule, the closest matching OPLS-AA intra-molecular parameter set was improved by equilibrium bond length and angle parameters coming from electron diffraction experiments [Karle, I. L.; Karle, J. J. Chem. Phys. 1952, 20 63]. In addition, four different intra-molecular charge distribution sets were tried, so in total, eight different molecular dynamics simulations were performed. The best parameter set was selected by calculating the mean square difference between the calculated total structure 2 factors and the corresponding experimental data. The best parameter set proved to be the one that uses the electron diffraction based intra-molecular parameters and the charges q C =0.1 and q Cl =-0.05. The structure was further successfully refined by applying RMC computer modeling with flexible molecules that were kept together by interatomic potentials. Correlation functions concerning the orientation of molecular axes and planes were also determined. They reveal that the molecules closest to each other exclusively prefer the parallel orientation of both the molecular axes and planes. Molecules forming the first maximum of the center-center distribution have a preference for <30 º and >60 º axis orientation and >60 º molecular plane arrangement. A second coordination sphere at ~11 Å and a very small third one at ~16 Å can be found as well, without preference for any axis or plane orientation.

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“…A report that a hemihydrate exists (Franks and Ives 1966), and that its structure was solved by Pachler and Von Stackelberg (1963), are erroneous; the citation refers to pentamethylethanol hemihydrate (CH 3 ) 5 CH 3 OH·H 2 O. Suggestions that a dihydrate exists (e.g., Takamuku et al 2005) are incorrect.…”

Section: The Methanol-water Binary Systemmentioning

confidence: 99%

Phase Behaviour of Ices and Hydrates

Fortes¹,

Choukroun

2010

Space Sci Rev

102

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The primary volatile 'rock-forming' minerals in the icy satellites of the outer solar system include water-ice and various hydrated crystals of methane and ammonia. The rich polymorphism of these substances as a function of pressure and temperature are described in this chapter. This polymorphism has a fundamental influence on the exchange of mass and energy between the core and the surface of icy satellites. We describe the current stateof-the-art in our understanding of the high pressure phase behaviour and the measurements of thermoelastic and transport properties of these substances. In addition we describe the structures and properties of hydrated phases of methanol, sulfuric acid, and various sulfate salts.

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X-ray diffraction studies on methanol–water, ethanol–water, and 2-propanol–water mixtures at low temperatures

Cited by 90 publications

References 20 publications

Systematic study of the thermal diffusion in associated mixtures

Systematic study of the thermal diffusion in associated mixtures

The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

Phase Behaviour of Ices and Hydrates

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