Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters

Materials with spin-crossover (SCO) properties hold great potentials in information storage and therefore have received a lot of concerns in the recent decades. The hysteresis phenomena accompanying SCO is attributed to the intermolecular cooperativity whose underlying mechanism may have a vibronic origin. In this work, a new vibronic Ising-like model in which the elastic coupling between SCO centers is included by considering harmonic stretching and bending (SAB) interactions is proposed and solved by Monte Carlo simulations. The key parameters in the new model, $k_1$ and $k_2$, corresponding to the elastic constant of the stretching and bending mode, respectively, can be directly related to the macroscopic bulk and shear modulus of the material in study, which can be readily estimated either based on experimental measurements or first-principles calculations. The convergence issue in the MC simulations of the thermal hysteresis has been carefully checked, and it was found that the stable hysteresis loop can be more readily obtained when using the SAB model compared to that using the Wajnflasz-Pick model. Using realistic parameters estimated based on first-principles calculations of a specific polymeric coordination SCO compound, [Fe(pz)Pt(CN)$_4$]$\cdot$2H$_2$O, temperature-induced hysteresis and pressure effects on SCO phenomena are simulated successfully.Comment: 8 pages, 8 figure

Dynamic comparison between Daan real-time PCR and Cobas TaqMan for quantification of HBV DNA levels in patients with CHB

BACKGROUND: Hepatitis B virus (HBV) DNA levels are crucial for managing chronic hepatitis B (CHB). It was unclear whether Daan real-time polymerase chain reaction test (Daan test) or COBAS TaqMan HBV DNA Test (Cobas TaqMan) was superior in measuring different HBV DNA levels in clinical specimens. METHODS: We enrolled 67 treatment-naïve, HBV surface antigen-positive CHB patients (high baseline viral levels) who received either lamivudine/adefovir or entecavir. Serum samples were tested at baseline and treatment week 24 using the Daan test and Cobas TaqMan. RESULTS: In the 67-baseline samples, the HBV DNA levels with the Cobas TaqMan (7.90 ± 0.73 log(10) IU/mL) were significantly greater than those of the Daan test (7.11 ± 0.44 log(10) IU/mL; P < 0.001). Of the 67 24-week samples (low viral levels), the Cobas TaqMan detected 59 (88.1%; 8 undetected); the Daan test detected 33 (49.3%; 34 undetected; P < 0.001). The Cobas TaqMan detected HBV DNA in 26 of 34 samples undetectable by the Daan test (range, 1.4–3.7 log(10) IU/mL) or 38% of samples (26/67). The reductions in viral load after 24 weeks of oral antiviral treatment in the 33 samples that were positive for both the Daan test and the Cobas TaqMan test were significantly different (3.59 ± 1.11 log(10) IU/mL versus 4.87 ± 1.58 log(10) IU/mL, respectively; P = 0.001). Spearman correlation analysis showed positive correlation between results from two tests (r(p) = 0.602,P<0.001). The HBV genotypes and the anti-viral treatment did not affect the measurements of the HBV DNA by the Daan assay and the Cobas Taqman assay. CONCLUSION: The Cobas Taqman was more sensitive at low viral loads than the Daan test and the change from complete to partial virological response could affect clinical decisions. The Cobas Taqman may be more appropriate for detection of HBV DNA levels

Effects of an Experimental Broadcasting and Hosting Class: A Triadic Reciprocal Determinism Perspective

Based on the triadic reciprocal determinism and the achievement goal theory, this study reconstructed two theories in the existing experimental curriculum—— “Practice knowledge experimental class” for broadcasting and hosting art majors in a college in Chongqing, China. The quasi-experimental method and purposive sampling were used in this study, and 14 undergraduates in the “Practice knowledge experimental class” were selected as subjects. During the first phase (from the first to the fourth week) of the course, a questionnaire was distributed to each student, and the time series analysis method was used to analyze the data with SPSS. During the second phase of the course, MAXQDA software was used to analyze the subject coding according to quantified outcomes. Quantitative and qualitative data were analyzed to explore the effect of the curriculum plan of the “Practice knowledge experimental class.” The results showed that the curriculum can help students to improve their self-efficacy, interest, and value of learning, and had an impact on students’ engagement and learning anxiety. At the same time, the study found that students’ performance was related to the other factors emerging in the process of program implementation. The curriculum scheme of the “Practice knowledge experimental class” had succeeded where students’ learning motivation and learning behaviors were aimed to stimulate through achievement goals