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The Role of Polarizability in Isoelectronic Ions: The Case of Pseudohalides.
Molecules
January 2025
Department of Chemistry "Ugo Schiff" and CSGI, University of Florence, 50019 Sesto Fiorentino, Italy.
Specific ion effects are widespread and have been studied for over a century, yet they remain poorly understood. Terms like "kosmotropes" and "chaotropes" are convenient rules of thumb but the frequent reversal of the Hofmeister series implies their limitations. Polarizability is often used to classify ions, with kosmotropes considered low in polarizability and chaotropes high.
View Article and Find Full Text PDFLattice thermal conductivity in CrSBr: the effects of interlayer interaction, magnetic ordering and external strain.
J Phys Condens Matter
January 2025
South China Normal University, School of Physics, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangzhou, 510631, CHINA.
With the continuous development of digital information and big data technologies, the ambient temperature and heat generation during the operation of magnetic storage devices play an increasingly crucial role in ensuring data security and device stability. In this study, we examined the lattice thermal conductivity of the van der Waals magnetic semiconductor CrSBr from bulk to monolayer structures using first-principles calculations and the phonon Boltzmann transport equation. Our results indicated that lattice thermal conductivity show anisotropy and CrSBr bilayer exhibits lower thermal conductivity at all temperatures.
View Article and Find Full Text PDFPiezochromic Luminescence of Pyrene Derivatives Polymorphism Around Excimer Forming Process.
Chemistry
January 2025
Department of Materials Physics and Chemistry, School of Materials Science and Engineering, Northeastern University, No. 11, Wenhua Road, Lane 3, Heping District, Shenyang City, Liaoning Province, China.
Pyrene aggregates, as classic luminescent materials, are of great interest from a scientific viewpoint owing to the development of optoelectronic materials. In this study, we designed a compound 1,4,5-triphenyl-2-(pyren-1-yl)-4,5-dihydro-1H-imidazole (IM-PY) which was achieved with two crystalline polymorphs (IMPY-G and IMPY-B). They exhibit the green emission and the blue emission, respectively, both with pyrene serving as the luminescent core.
View Article and Find Full Text PDFAccuracy of approximate methods for the calculation of fluorescence-type linear spectra with a complex system-bath coupling.
J Chem Phys
January 2025
Department of Physics, University of Pretoria, 0002 Pretoria, South Africa.
Much can be learned about molecular aggregates by modeling their fluorescence-type spectra. In this study, we systematically describe the accuracy of various methods for simulating fluorescence-type linear spectra in a dimer system with a complex system-environment interaction, which serves as a model for various molecular aggregates, including most photosynthetic light-harvesting complexes (LHCs). We consider the approximate full cumulant expansion (FCE), complex time-dependent Redfield (ctR), time-independent Redfield, and modified Redfield methods and calculate their accuracy as a function of the site energy gap and coupling, excitonic energy gap, and dipole factor (i.
View Article and Find Full Text PDFInvestigation of the Structure-Property Relation of Anthraquinone Dye Molecules with High Dichroism in Guest-Host Liquid Crystal Systems via Computational Methods.
Materials (Basel)
December 2024
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China.
By combining molecular dynamics (MD) simulations and density functional theory (DFT), the influence of dye structure on the optical modulation properties of negative-mode guest-host liquid crystal (GHLC) systems was systematically investigated. Firstly, the reliability of the simulation method was validated by comparing the performance parameters of the GHLC system obtained from simulations with those from experimental results. Subsequently, a series of guest dye molecules, along with their mixtures with negative dielectric anisotropy mesogens, were designed and analyzed.
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