We consider the changes in the structure of supercooled Stillinger-Weber silicon at pressures at which the studied range of temperatures traverses the liquid-liquid transition or the "Widom line" (at which the isothermal compressibility or the specific heat exhibits a maximum). In addition to the conventional characterizations in terms of the pair-correlation function and bond orientational order, we analyze the statistics of rings in the bond network as well as the statistics of clusters of low density liquid (LDL)- and high density liquid (HDL)-like atoms. We investigate the nature of the change in these structural characterizations when the liquid-liquid transition line or the Widom line is crossed. We find that the isobaric temperature variation of these structural features reveals clear indications of maximal structural heterogeneity or frustration upon crossing the liquid-liquid transition or the Widom line, as in the case of water, but with some differences in detail, which we discuss.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.3c02303 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Fluctuating Spinodal-like Structure in the Glacial Phase of d-Mannitol.
J Phys Chem B
December 2024
CAS Key Laboratory of Magnetic Materials and Devices, and Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China.
The glacial phase can be formed from supercooled liquid (SCL) in certain systems, which is called liquid-liquid transition (LLT). Revealing the nature of the glacial phase especially in a single-component system is crucial for understanding the LLT process. Here, by using flash differential scanning calorimetry and cold-field transmission electron microscopy, the structure of the d-mannitol glacial phase and the phase transition kinetics between the glacial phase and SCL were studied.
View Article and Find Full Text PDFDevelopment, validation, and clinical application of LC-MS/MS method for simultaneous determination of ibrutinib, zanubrutinib, orelabrutinib, acalabrutinib, and their active metabolites in patients with B-cell lymphoma.
Anal Bioanal Chem
December 2024
Department of Pharmacy, Peking University Third Hospital, Beijing, 100191, China.
Bruton's tyrosine kinase inhibitors (BTKis) exhibit significant interindividual pharmacokinetics, making therapeutic drug monitoring (TDM) a promising approach for personalized therapy. However, simultaneous quantification of multiple BTKis poses technical challenges. A unified protocol for BTKis detection would be clinically desirable.
View Article and Find Full Text PDFNonmetal-to-metal transition in liquid hydrogen using density functional theory and the Heyd-Scuseria-Ernzerhof exchange-correlation functional.
J Chem Phys
December 2024
Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
We investigate the first-order liquid-liquid phase transition in fluid hydrogen, which is accompanied by a nonmetal-to-metal transition. We use a combination of density functional theory for the electrons and molecular dynamics simulations for the ions. By employing the nonlocal Heyd-Scuseria-Ernzerhof exchange-correlation functional, we accurately determine the equation of state and the corresponding coexistence line.
View Article and Find Full Text PDFThe Impact of Single Amino Acid Insertion on the Supramolecular Assembly Pathway of Aromatic Peptide Amphiphiles.
Chemistry
December 2024
Johannes Gutenberg University Mainz, Organic Chemistry Institute, Duesbergweg 10-14, 55128, Mainz, GERMANY.
Understanding the mechanism of self-assembly driven by non-covalent interactions is crucial for designing supramolecular materials with desired properties. Here we investigate the self-assembly of aromatic peptide amphiphiles, Fmoc-L2QG and Fmoc-L3QG using a combination of spectroscopic, transmission electron and superresolution optical microscopy techniques. Our results show that Fmoc-L2QG leads to concentration-dependent assembly, forming fibrous assemblies at low concentrations and supramolecular droplets via liquid-liquid phase separation (LLPS) at higher concentrations.
View Article and Find Full Text PDFFeedback-induced phase separation of hollow condensates to create biomimetic membraneless compartments.
J Mater Chem B
December 2024
Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China.
Intracellular macromolecules have the ability to form membraneless compartments, such as vacuoles and hollow condensates, through liquid-liquid phase separation (LLPS) in order to adapt to changes in their environment. The development of artificial non-homogeneous compartments, such as multiphase hollow or multicavity condensates, has gained significant attention due to their potential to uncover the mechanisms underlying the formation of artificial condensates and biomolecular condensates. However, the complexity of design and construction has hindered progress, particularly in creating dynamic non-homogeneous compartments.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!