Thermodynamic and Structural Properties of Fragile Glass-Forming Toluene and Meta-Xylene: Experiments and Monte-Carlo Simulations

Morineau, Denis; Dosseh, Gilberte; Pellenq, Roland J.‐M.; Bellissent-Funel, Marie-Claire; Alba‐Simionesco, Christiane

doi:10.1080/08927029708024170

Cited by 15 publications

(11 citation statements)

References 10 publications

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“…The intensity of the prepeak and the first maximum decreases while that of the second maximum increases. This behaviour is in agreement with results on other materials [180,181].…”

Section: Static Structure Factorsupporting

confidence: 93%

Neutron scattering studies of the model glass formerortho-terphenyl

Tölle¹

2001

Rep. Prog. Phys.

219

200

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The van der Waals liquid orthoterphenyl has long been used as a model system in the study of the glass transition. Motivated by mode-coupling theory, extensive experiments have been undertaken to monitor the onset of structural relaxation on microscopic time and length scales. Using in particular quasielastic neutron scattering, the decay of density and tagged-particle correlations has been measured as a function of temperature, pressure and wave number. A consistent picture is developped in which the mode-coupling singularity appears as a change of transport mechanism in the moderately viscous liquid, at temperatures far above the conventional (caloric) glass transition.

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“…The intensity of the prepeak and the first maximum decreases while that of the second maximum increases. This behaviour is in agreement with results on other materials [180,181].…”

Section: Static Structure Factorsupporting

confidence: 93%

Neutron scattering studies of the model glass formerortho-terphenyl

Tölle¹

2001

Rep. Prog. Phys.

219

200

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“…3b. The former RDF presents damped oscillations with a period of 5-6Å, about one molecular diameter, and is very similar to what is observed in simple Van der Waals liquids [15]. In the latter appear first the distance N-N of 3Å, which is typical of the H-bond itself, and an oscillation at 12Å (and seemingly at 25Å too).…”

supporting

confidence: 75%

“…We have checked that the agreement between experiment and simulation is very good for the total S(Q) [7]. The numerical simulations reveal the existence of a short-to-medium range order that shows up in the partial structure factors associated with the NH 2 group, S NN (Q) or S NH (Q): the peak in S NN (Q) or S NH (Q) has a position at 0.5Å −1 , which corresponds to that of the prepeak in the total S(Q); its behavior is the same as that observed in the experiments described above when temperature or density is independently changed [7], while an isothermal compression tends to bring the peripheric groups (C, H, CH 3 ) closer and affects weakly the structure factor of the centers of the molecules, S CC (Q) [15]. When one replaces the NH 2 and CH 3 groups by H atoms in the configurations of fig.…”

mentioning

confidence: 76%

Experimental indication of structural heterogeneities in fragile hydrogen-bonded liquids

et al. 1998

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We present the first experimental characterization in molecular fragile glassformers of a "prepeak" that appears significantly below the main peak of the static structure factor. The temperature and density dependences of this prepeak are studied via elastic neutron scattering experiments under high pressure (up to 300 MPa) in m-toluidine and m-fluoroaniline. The prepeak intensity increases with decreasing temperature, but it remains constant with increasing pressure while its position and width stay roughly the same. These features are opposite to those observed for the "first sharp diffraction peak" of network glasses. The origin of the phenomenon is analyzed with the help of Monte Carlo simulations. We associate the prepeak with hydrogenbond-induced heterogeneities (or clusters) whose limited size results from an exclusion effect between benzene rings that prevents the extension of a hydrogen-bond network. Implications for the dynamics of the liquid close to the glass transition are finally considered.

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“…13 the increase of G22 at low alcohol concentrations, which demonstrates strong alcohol-alcohol interactions. The KBI remain very small on the alcohol-rich side because of weaker van-der-Waals TOL-TOL interactions [56]. …”

Section: Bhatia-thornton and Kirkwood-buff Analysismentioning

confidence: 99%

Microstructure and concentration fluctuations in alcohol–Toluene and alcohol-Cyclohexane binary liquids: A small angle neutron scattering study

Mhanna

Lefort

Noirez

et al. 2016

Journal of Molecular Liquids

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ABSTRACT:The origin of concentration fluctuations in a series of binary liquids is examined by small angle neutron scattering in relation with H-bonded micellar clusters and the aggregation of alcoholrich domains, which is also related to the well-known observation of a prepeak in diffraction spectra of alcohols. The results suggest that concentration fluctuations do not arise from size variation and re-arrangement of the mesoscopic domains but from the micellar-clusters themselves. We evaluate the scattering intensity at small angles and deduce the OrnsteinZernike correlation lengths, the Bhatia-Thornton concentration fluctuations and the KirkwoodBuff integrals. An alternative approach, based on the Guinier approximation was applied, indicating that the observed inhomogeneity could be related to spherical particles with diameter comparable to the H-bonded multimers. We compare the structure factor of different systems when varying the molecular interactions: the alcohol-solvent interaction has been tuned with Toluene and Cyclohexane aprotic solvents, and the amphiphilic character of the alcohol, by going from Tert-butanol to Ethanol and Methanol.

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Thermodynamic and Structural Properties of Fragile Glass-Forming Toluene and Meta-Xylene: Experiments and Monte-Carlo Simulations

Cited by 15 publications

References 10 publications

Neutron scattering studies of the model glass formerortho-terphenyl

Neutron scattering studies of the model glass formerortho-terphenyl

Experimental indication of structural heterogeneities in fragile hydrogen-bonded liquids

Microstructure and concentration fluctuations in alcohol–Toluene and alcohol-Cyclohexane binary liquids: A small angle neutron scattering study

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