Article
Physics, Fluids & Plasmas
I. Ibagon, A. P. Furlan, T. J. Oliveira, R. Dickman
Summary: This study investigates the associating lattice gas (ALG) model introduced by Henriques et al., showing consistent results using transfer matrix calculations and Monte Carlo simulations. The critical point at the DF-HDL transition is found to be one end of a critical line separating phases, and the transition between DF and LDL phases is determined to be discontinuous, in contrast to previous simulation studies. The phase diagram observed in the simulations closely resembles that from the exact solution on a Husimi lattice, indicating limitations in reproducing key features of liquid water behavior.
Article
Chemistry, Physical
Yizhi Liu, Gang Sun, Limei Xu
Summary: The study found that the out-of-equilibrium LDA-HDA transition shares similarities with the equilibrium LLPT in terms of pressure, inherent structure pressure, inherent structure energy, and shape function, indicating that the LDA-HDA transformation is a first-order-like transition. However, differences are also found between the out-of-equilibrium phase transition and the equilibrium one, for example, the paths from LDA to HDA on the PEL cannot be accessed by the paths from LDL to HDL.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Ingrid de Almeida Ribeiro, Maurice de Koning, Valeria Molinero
Summary: The anomalous increase in compressibility and heat capacity of supercooled water is attributed to a structural transformation into a four-coordinated liquid. Experimental studies show that kappa(T) and C-p reach their peaks at approximately 229 K. Recently, a pulsed heating procedure (PHP) revealed a significant increase in tetrahedrality around T-W(PHP) = 210 +/- 3 K. However, this discrepancy raises questions about whether the structure and thermodynamics of water are decoupled, or if the shift in T-W is an artifact of PHP.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Zaneta Wojnarowska, Shinian Cheng, Beibei Yao, Malgorzata Swadzba-Kwasny, Shannon McLaughlin, Anne McGrogan, Yoan Delavoux, Marian Paluch
Summary: The authors report and characterize a first-order liquid-liquid transition (LLT) in a series of ionic liquids, providing insight into the structure-property relationships governing LLT. Ion dynamics exhibit anomalous behavior during the LLT, with dramatically elongated conductivity relaxation times and broader distribution. The discontinuity in specific volume at LLT was estimated using the Clausius-Clapeyron equation, showing that LLT has an isochronal character similar to liquid-glass transition.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
P. La Francesca, P. Gallo
Summary: This study investigates the thermodynamic behavior of sodium perchlorate solutions in supercooled water through molecular dynamics simulations. The results indicate that these solutions behave similarly to a system undergoing a liquid-liquid phase transition, with slight changes in the critical temperatures and pressures. Furthermore, the anomalous behavior of water is retained even at the highest concentration considered.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Thomas E. I. I. I. I. I. I. Gartner, Salvatore Torquato, Roberto Car, Pablo G. Debenedetti
Summary: By conducting molecular dynamics simulations, researchers have identified striking characteristics of the liquid-liquid critical point in the glass structure of water, suggesting a surprising relationship between this critical point and the non-equilibrium structure of glassy water. The water-like systems show a strong pressure dependence during vitrification, while simple liquids do not exhibit this behavior.
NATURE COMMUNICATIONS
(2021)
Review
Chemistry, Physical
Christina M. Tonauer, Lilli-Ruth Fidler, Johannes Giebelmann, Keishiro Yamashita, Thomas Loerting
Summary: This review focuses on nucleation in amorphous ices and covers both experimental and computational studies. Most studies investigate crystallization temperatures or rates for the combined process, while only a few separate nucleation and growth. Different types of amorphous ices are discussed, including vapor-deposited amorphous solid water (ASW), hyperquenched glassy water (HGW), and low density amorphous (LDA), high density amorphous (HDA), and very high density amorphous (VHDA) ices. The review highlights the importance of distinguishing between preseeded and nuclei-free amorphous ice for accurate comparison of experimental results.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Anastasiia Garkul, Vladimir Stegailov
Summary: Compared to conventional first-order phase transitions, there has been less research on the kinetics of amorphous-amorphous transitions. This article presents a microscopic modeling approach using molecular dynamics to study the transformations between low-density and high-density amorphous ice. The study examines the dependence of elastic constants calculations on deformation rates and considers system size effects. The comparison with experimental data enhances our understanding of these transitions.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Johannes Bachler, Johannes Giebelmann, Katrin Amann-Winkel, Thomas Loerting
Summary: In this study, the genuine glassy state of high-density water was investigated to observe the calorimetric features of water's second glass transition, showing consistency with previous research results. The influence of preparation history on glass transition temperature was explored, revealing unique phenomena at low temperatures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hailong Li, Marjorie Ladd-Parada, Aigerim Karina, Francesco Dallari, Mario Reiser, Fivos Perakis, Nele N. Striker, Michael Sprung, Fabian Westermeier, Gerhard Gruebel, Werner Steffen, Felix Lehmkuehler, Katrin Amann-Winkel
Summary: This study investigates the dynamics of the transition from high-density amorphous ice (HDA) to low-density amorphous ice (LDA) using X-ray photon correlation spectroscopy (XPCS). The results reveal non-isotropic and heterogeneous dynamics in the amorphous ice and are consistent with a scenario of static LDA islands floating within a diffusive matrix of high-density liquid water.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Multidisciplinary Sciences
Yoshiharu Suzuki
Summary: Water can form two different amorphs and undergo a reversible polyamorphic transition with the change in pressure. It has been observed that the reversible liquid-liquid transition between low-density liquid and high-density liquid is a first-order transition.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Pharmacology & Pharmacy
Adrian Krummnow, Andreas Danzer, Kristin Voges, Stefanie Dohrn, Samuel O. Kyeremateng, Matthias Degenhardt, Gabriele Sadowski
Summary: This study provides a thermodynamic analysis of the release mechanism of amorphous solid dispersions (ASDs) composed of ritonavir and poly(vinylpyrrolidone-co-vinyl acetate). The observed release behavior is explained based on the quantitative thermodynamic phase diagram predicted by PC-SAFT. Liquid-liquid phase separation in the dissolution medium and amorphous phase separation in the ASD are linked back to the same thermodynamic origin, and they occur simultaneously in the investigated system.
Article
Chemistry, Multidisciplinary
Meng Gao, Chengrong Cao, John H. Perepezko
Summary: The development of chip calorimetry has expanded the capabilities of differential scanning calorimetry to explore new domains of materials behavior, such as clearly determining glass transition temperatures, evaluating delay times for crystal nucleation, discovering new materials, and in-situ formation of glass in liquid crystals. These applications demonstrate the potential of chip calorimetry to reveal new reaction and transformation behaviors.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Jose Rafael Bordin, Leandro B. Krott
Summary: The water anomalous behavior is most likely due to the phase transition between two liquids in the supercooled regime and the first order phase transition at lower temperatures. The competition between two fluid structures can lead to the formation of amorphous clusters in the BCC phase, resulting in amorphization at low temperatures. Similar mechanisms are observed in the fluid phase, where a transition from BCC-like to amorphous-like structure occurs at a maximum point in k(T). These findings shed light on the origins of waterlike behavior in systems without a liquid-liquid critical point.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Johannes Bachler, Johannes Giebelmann, Thomas Loerting
Summary: The study prepared high-density glasses similar to high-density amorphous ice through rapid cooling and pressurization. The experimental results suggest a thermodynamically continuous connection of amorphous ices with liquids.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2021)
Article
Chemistry, Physical
Osamu Mishima, Tatsuya Sumita
Summary: Experimental and theoretical evidence support the hypothesis of a liquid-liquid critical point (LLCP) for water, but there is no consensus on the pressure and temperature of LLCP. This study used simple experimental equations to reproduce the volume of liquid water over a wide pressure-temperature range. By changing the volume data and the terms in the equations, the analysis suggested the possible existence of LLCP at low temperatures. Representative equations indicated that LLCP may be located around 105 +/- 9 MPa, 207 +/- 5 K, and 0.993 +/- 0.009 cm3/g.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Multidisciplinary Sciences
O Mishima, Y Suzuki
Article
Chemistry, Multidisciplinary
F Akamaru, A Onodera, T Endo, O Mishima
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2002)
Article
Physics, Multidisciplinary
Y Suzuki, O Mishima
PHYSICAL REVIEW LETTERS
(2000)
Article
Physics, Multidisciplinary
O Mishima
PHYSICAL REVIEW LETTERS
(2000)
Article
Chemistry, Physical
Y Suzuki, Y Takasaki, Y Tominaga, O Mishima
CHEMICAL PHYSICS LETTERS
(2000)
Article
Physics, Multidisciplinary
Y Suzuki, O Mishima
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2003)
Article
Chemistry, Physical
HE Stanley, SV Buldyrev, M Canpolat, O Mishima, MR Sadr-Lahijany, A Scala, FW Starr
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2000)