Many systems, including polymers and molecular liquids, when adequately cooled and/or compressed, solidify into a disordered solid, i.e., a glass. The transition is not abrupt, featuring progressive decrease of the microscopic mobility and huge slowing down of the relaxation. A distinctive aspect of glass-forming materials is the microscopic dynamical heterogeneity (DH), i.e., the presence of regions with almost immobile particles coexisting with others where highly mobile ones are located. Following the first compelling evidence of a strong correlation between vibrational dynamics and ultraslow relaxation, we posed the question if the vibrational dynamics encodes predictive information on DH. Here, we review our results, drawn from molecular-dynamics numerical simulation of polymeric and molecular glass-formers, with a special focus on both the breakdown of the Stokes-Einstein relation between diffusion and viscosity, and the size of the regions with correlated displacements.
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http://dx.doi.org/10.3390/ijms20225708 | DOI Listing |
J Phys Condens Matter
January 2025
Department of Physics, The M S University of Baroda, Near Railway station, Sayajigunj, Vadodara, 390002, INDIA.
Controlling vibrational modes and energy gap by creating van der Waals (vdW) heterostructures through strain engineering is a novel approach to tailor the vibrational and electronic properties of two-dimensional (2D) materials. Numerous theoretical and experimental studies have significantly contributed to analysing the properties of transition metal dichalcogenides (TMDs), known for their multifunctional applications. In this study, we investigate the strain and stacking dependent vibrational properties of WSe2/MoSe2 and MoSe2/WSe2/MoSe2 vdW heterostructures using first-principles based density functional theory calculations.
View Article and Find Full Text PDFGROUP ACM SIGCHI Int Conf Support Group Work
January 2025
College of Information Sciences and Technology, The Pennsylvania State University, University Park, Pennsylvania, USA.
Assistive technologies for people with visual impairments (PVI) have made significant advancements, particularly with the integration of artificial intelligence (AI) and real-time sensor technologies. However, current solutions often require PVI to switch between multiple apps and tools for tasks like image recognition, navigation, and obstacle detection, which can hinder a seamless and efficient user experience. In this paper, we present NaviGPT, a high-fidelity prototype that integrates LiDAR-based obstacle detection, vibration feedback, and large language model (LLM) responses to provide a comprehensive and real-time navigation aid for PVI.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Department of Chemistry, Faculty of Science, Arak University, Arak 38481-77584, Iran; Institute of Nanosciences &Nanotechnology, Arak University, Arak, Iran. Electronic address:
The rapid industrialization and human activities in catchments have posed notable global challenges in removing of heavy metal contaminants from wastewater. Here, Schiff-bases (SB) of cyanoguanidine (CG) and salicylaldehyde (SA) were covalently grafted on a magnetic nanocomposite of chitosan to form a hybrid magnetic nanostructure (FeO@CS-CGSB). The synthesized structure was characterized using various techniques such as Fourier transform infrared spectroscopy (FT-IR), field emission scanning electron microscopy (SEM), transmission electron microscopy (TEM), powder X-ray diffraction (XRD), thermogravimetric analysis (TGA), vibrating sample magnetometry (VSM), dynamic light scattering (DLS), zeta potential, and Brunauer-Emmett-Teller surface area analysis (BET).
View Article and Find Full Text PDFNano Lett
January 2025
Department of Engineering Mechanics, Zhejiang University, Hangzhou, 310027 Zhejiang, China.
Chiral vortices and their phase transition in ferroelectric/dielectric heterostructures have drawn significant attention in the field of condensed matter. However, the dynamical origin of the chiral phase transition from achiral to chiral polar vortices has remained elusive. Here, we develop a phase-field perturbation model and discover the softening of out-of-plane vibration mode of polar vortices in [(PbTiO)/(SrTiO)] superlattices at a critical epitaxial strain or temperature.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Various electronically excited states and the feasibility of direct laser cooling of SH, SeH, and TeH are investigated using the highly accurate ab initio and dynamical methods. For the detailed calculations of the seven low-lying Λ-S states of SH, we utilized the internally contracted multireference configuration interaction approach, considering the spin-orbit coupling (SOC) effects. Our calculated spectroscopic constants are in very good agreement with the available experimental results.
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