Ultrasonic study and molecular simulation of propylene glycol at pressure up to 1.4 GPa

We report an ulsrasonic measurements of density and bulk modulus of propylene glycol at room temperature and at the temperature of liquid nitrogen combined with molecular dynamics simulations with two different force fields. We find that experimental density of propylene glycol at room temperature is well described within COMPASS force fields simulations, while the bulk modulus from simulation deviates from the experimental one. Number of hydrogen bonds in propylene glycol is also evaluated.Comment: 6 page

Absence of molecular mobility on nano-second time scales in amorphous ice phases

High-resolution neutron backscattering techniques are exploited to study the elastic and quasi-elastic response of the high-density amorphous (HDA), the low-density amorphous (LDA) and the crystalline ice Ic upon temperature changes. Within the temperature ranges of their structural stability (HDA at T > 80 K, LDA at T > 135 K, ice Ic at T < 200 K) the Debye-Waller factors and mean-square displacements characterise all states as harmonic solids. During the transformations HDA->LDA (T ~ 100 K), LDA->Ic (T ~ 150K) and the supposed glass transition with Tg ~ 135 K no relaxation processes can be detected on a time scale t < 4 ns. It can be concluded from coherent scattering measurements (D_2O) that LDA starts to recrystallise into ice Ic at T ~ 135 K, i.e. at the supposed Tg. In the framework of the Debye model of harmonic solids HDA reveals the highest Debye temperature among the studied ice phases, which is in full agreement with the lowest Debye level in the generalised density of states derived from time-of-flight neutron scattering experiments. The elastic results at low T indicate the presence of an excess of modes in HDA, which do not obey the Bose statistics

Structural and Dielectric Relaxations in Vitreous and Liquid State of Monohydroxy Alcohol at High Pressure

2-Ethyl-1-hexanol monoalcohol is a well-known molecular glassformer, which for a long time attracts attention of researchers. As in all other monohydroxy alcohols, its dielectric relaxation reveals two distinct relaxation processes attributed to the structural relaxation and another more intense process, which gives rise to a low-frequency Debye-like relaxation. In this monoalcohol, the frequency separation between these two processes reaches an extremely high value of 3 orders of magnitude, which makes this substance a rather convenient object for studies of mechanisms (supposedly common to all monoalcohols) leading to vitrification of this type of liquids. In this work, we apply two experimental techniques, dielectric spectroscopy and ultrasonic measurements (in both longitudinal and transverse polarizations) at high pressure, to study interference between different relaxation mechanisms occurring in this liquid, which could shed light on both structural and dielectric relaxation processes observed in a supercooled liquid and a glass state. Application of high pressure in this case leads to the simplification of the frequency spectrum of dielectric relaxation, where only one asymmetric feature is observed. Nonetheless, the maximum attenuation of the longitudinal wave in ultrasonic experiments at high pressure is observed at temperatures ≈50 K above the corresponding temperature for the transverse wave. This might indicate different mechanisms of structural relaxation in shear and bulk elasticities in this liquid

Phase transition in the high-order nonideal mixing model

We extend the existing second-order nonideal mixing model, which only formally allows for the second-order phase transition, into the fourth-order. The Landau theory reveals that both first-and second-order phase transitions may exist in this higher-order model. Moreover, we show that a single structural parameter determines whether the phase transition abruptly switches between first-and second-orders. We note, it provides an explanation of either appearance or absence of the liquid-liquid critical point in the liquid-liquid phase transition on debate. ?? 2020 The Author(s)