Through quantum molecular dynamics (QMD), utilizing both Kohn-Sham (orbital-based) and orbital-free density functional theory, we calculate the equation of state of warm dense iron in the density range 7-30g/cm^{3} and temperatures from 1 to 100 eV. A critical examination of the iron pseudopotential is made, from which we find a significant improvement at high pressure to the previous QMD calculations of Wang et al. [Phys. Rev. E 89, 023101 (2014)10.1103/PhysRevE.89.023101]. Our results also significantly extend the ranges of density and temperature that were attempted in that prior work. We calculate the shock Hugoniot and find very good agreement with experimental results to pressures over 20 TPa. These results are then incorporated with previous studies to generate a five-phase equation of state for iron.
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http://dx.doi.org/10.1103/PhysRevE.97.053209 | DOI Listing |
Am J Ind Med
January 2025
School of Nursing, University of California Los Angeles, Los Angeles, California, USA.
Background: Sleep disturbances are a major public health concern in the United States, leading to adverse health outcomes. In the working population, job strain has been identified as an important risk factor for sleep disturbances, but evidence from the United States remained limited. This study aimed to examine longitudinal associations between job strain and sleep disturbances in the United States, with a focus on the alternative formulations of job strain.
View Article and Find Full Text PDFInterdiscip Sci
January 2025
School of Computer Science, Northwestern Polytechnical University, Xi'an, 710072, China.
The Waddington landscape was initially proposed to depict cell differentiation, and has been extended to explain phenomena such as reprogramming. The landscape serves as a concrete representation of cellular differentiation potential, yet the precise representation of this potential remains an unsolved problem, posing significant challenges to reconstructing the Waddington landscape. The characterization of cellular differentiation potential relies on transcriptomic signatures of known markers typically.
View Article and Find Full Text PDFBiogerontology
January 2025
Department of Medical Epidemiology and Biostatistics, Karolinska Institutet, Box 210, 171 77, Stockholm, Sweden.
Biomarkers of ageing (BA) can predict health risks beyond chronological age, but little is known about how marital/living status affects longitudinal changes in BA. We examined the association between marital/living status and BA over time using the-Swedish-Adoption/Twin-Study-of-Aging (SATSA) cohort. Four BAs were analyzed: telomere length (TL) (638 individuals; 1603 measurements), DNAmAge (535 individuals; 1392 measurements), cognition (823 individuals; 3218 measurements), and frailty index (FI) (1828 individuals; 9502 measurements).
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Nadia, Mohanpur 741246, WB, India.
In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly known as INVEST molecules) with an eye to identify a well performing but cost-effective preliminary screening method. Both conventional linear-response time-dependent density functional theory (LR-TDDFT) and ΔSCF methods (namely maximum overlap method, square-gradient minimization method, and restricted open-shell Kohn-Sham) are considered for excited state computations using exchange-correlation (XC) functionals from different rungs of Jacob's ladder. A well-justified systematism is observed in the performance of the functionals when compared against fully internally contracted multireference configuration interaction singles and doubles and/or equation of motion coupled-cluster singles and doubles (EOM-CCSD), with the most important feature being the capture of spin-polarization in the presence of correlation.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
How condensed-matter simulations depend on the number of molecules being simulated (N) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and 2d-IR experiments on isotropic-phase samples display increasingly large orientational fluctuations ("pseudo-nematic domains") as the samples approach their nematic phase.
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