Electronic and magnetic properties of the monolayer RuCl3_3: A first-principles and Monte Carlo study

Recent experiments revealed that monolayer $\alpha$-RuCl$_3$ can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the electronic and magnetic properties of $\alpha$-RuCl$_3$ monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. From first-principles calculations, we found that the spin configuration FM corresponds to the ground state for $\alpha$-RuCl$_3$, however, the other excited zigzag oriented spin configuration has energy of 5 meV/atom higher than the ground state. Energy band gap has been obtained as $3$ meV using PBE functionals. When spin-orbit coupling effect is taken into account, corresponding energy gap is determined to be as $57$ meV. We also investigate the effect of Hubbard U energy terms on the electronic band structure of $\alpha$-RuCl$_3$ monolayer and revealed band gap increases approximately linear with increasing U value. Moreover, spin-spin coupling terms ($J_1$, $J_2$, $J_3$) have been obtained using first principles calculations. By benefiting from these terms, Monte Carlo simulations with single site update Metropolis algorithm have been implemented to elucidate magnetic properties of the considered system. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer $\alpha$-RuCl$_3$ exhibits a phase transition between ordered and disordered phases at the Curie temperature $14.21$ K. We believe that this study can be utilized to improve two-dimensional magnet materials

International Network for Capacity Building for the Control of Emerging Viral Vector-Borne Zoonotic Diseases: Arbo-Zoonet

Arboviruses are arthropod-borne viruses, which include West Nile fever virus (WNFV), a mosquito-borne virus, Rift Valley fever virus (RVFV), a mosquito-borne virus, and Crimean-Congo haemorrhagic fever virus (CCHFV), a tick-borne virus. These arthropod-borne viruses can cause disease in different domestic and wild animals and in humans, posing a threat to public health because of their epidemic and zoonotic potential. In recent decades, the geographical distribution of these diseases has expanded. Outbreaks of WNF have already occurred in Europe, especially in the Mediterranean basin. Moreover, CCHF is endemic in many European countries and serious outbreaks have occurred, particularly in the Balkans, Turkey and Southern Federal Districts of Russia. In 2000, RVF was reported for the first time outside the African continent, with cases being confirmed in Saudi Arabia and Yemen. This spread was probably caused by ruminant trade and highlights that there is a threat of expansion of the virus into other parts of Asia and Europe. In the light of global warming and globalisation of trade and travel, public interest in emerging zoonotic diseases has increased. This is especially evident regarding the geographical spread of vector-borne diseases. A multi-disciplinary approach is now imperative, and groups need to collaborate in an integrated manner that includes vector control, vaccination programmes, improved therapy strategies, diagnostic tools and surveillance, public awareness, capacity building and improvement of infrastructure in endemic regions

Dynamic phase transition properties and hysteretic behavior of a ferrimagnetic core-shell nanoparticle in the presence of a time dependent magnetic field

We have presented dynamic phase transition features and stationary-state behavior of a ferrimagnetic small nanoparticle system with a core-shell structure. By means of detailed Monte Carlo simulations, a complete picture of the phase diagrams and magnetization profiles have been presented and the conditions for the occurrence of a compensation point $T_{comp}$ in the system have been investigated. According to N\'{e}el nomenclature, the magnetization curves of the particle have been found to obey P-type, N-type and Q-type classification schemes under certain conditions. Much effort has been devoted to investigation of hysteretic response of the particle and we observed the existence of triple hysteresis loop behavior which originates from the existence of a weak ferromagnetic core coupling $J_{c}/J_{sh}$, as well as a strong antiferromagnetic interface exchange interaction $J_{int}/J_{sh}$. Most of the calculations have been performed for a particle in the presence of oscillating fields of very high frequencies and high amplitudes in comparison with exchange interactions which resembles a magnetic system under the influence of ultrafast switching fields. Particular attention has also been paid on the influence of the particle size on the thermal and magnetic properties, as well as magnetic features such as coercivity, remanence and compensation temperature of the particle. We have found that in the presence of ultrafast switching fields, the particle may exhibit a dynamic phase transition from paramagnetic to a dynamically ordered phase with increasing ferromagnetic shell thickness.Comment: 12 pages, 12 figure

Stationary State Solutions of a Bond Diluted Kinetic Ising Model: An Effective-Field Theory Analysis

We have examined the stationary state solutions of a bond diluted kinetic Ising model under a time dependent oscillating magnetic field within the effective-field theory (EFT) for a honeycomb lattice $(q=3)$. Time evolution of the system has been modeled with a formalism of master equation. The effects of the bond dilution, as well as the frequency $(\omega)$ and amplitude $(h/J)$ of the external field on the dynamic phase diagrams have been discussed in detail. We have found that the system exhibits the first order phase transition with a dynamic tricritical point (DTCP) at low temperature and high amplitude regions, in contrast to the previously published results for the pure case \cite{Ling}. Bond dilution process on the kinetic Ising model gives rise to a number of interesting and unusual phenomena such as reentrant phenomena and has a tendency to destruct the first-order transitions and the DTCP. Moreover, we have investigated the variation of the bond percolation threshold as functions of the amplitude and frequency of the oscillating field.Comment: 8 pages, 4 figure

XPS and water contact angle measurements on aged and corona-treated PP

Effects of corona treatment and aging on commercially produced corona discharged polypropylene (PP) films were followed via surface sensitive roughness analysis by atomic force microscopy (AFM), water contact angle (WCA), and X-ray photoelectron spectroscopic (XPS) measurements. Roughness analysis by AFM gave similar results for both untreated and corona-treated samples. The measured water contact angle decreased after corona treatment but increased with aging. XPS findings revealed that corona treatment caused an increase in the O-containing species on the surface of the films, but the measured O/C atomic ratio decreased with aging. The angle dependence of the observed XPS O/C atomic ratio further revealed that surface modifications by the corona treatment were buried into the polymer away from the surface as a function of aging. This is attributed to a surface rearrangement of the macromolecules in agreement with the findings of Garbassi et al. on oxygen-plasma-treated polypropylene

Exploring the Electronic and Magnetic Properties of New Metal Halides from Bulk to Two-Dimensional Monolayer: RuX3 (X=Br, I)

Theoretical and experimental studies present that metal halogens in MX$_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX$_3$ materials have layered structures in their bulk phases, while RuBr$_3$ and RuI$_3$ have one-dimensional chains in plane. In this paper, we show that these metal halogens can also form two-dimensional layered structures in the bulk phase similar to other metal halogens, and cleavage energy values confirm that the monolayers of RuX$_3$ can be possible to be synthesised. We also find that monolayers of RuX$_3$ prefer ferromagnetic spin orientation in the plane for Ru atoms. Their ferromagnetic ground state, however, changes to antiferromagnetic zigzag state after U is included. Calculations using PBE+U with SOC predict indirect band gap of 0.70 eV and 0.32 eV for the optimized structure of RuBr$_3$ and RuI$_3$, respectively. Calculation based on the Monte Carlo simulations reveal interesting magnetic properties of RuBr$_3$, such as large Curie temperature against RuI$_3$, both in bulk and monolayer cases. Moreover, as a result of varying exchange couplings between neighboring magnetic moments, magnetic properties of RuBr$_3$ and RuI$_3$ can undergo drastic changes from bulk to monolayer. We hope our findings can be useful to attempt to fabricate the bulk and monolayer of RuBr$_3$ and RuI$_3$.Comment: 20 pages, 12 figure

In vitro antiproliferative/cytotoxic activity on cancer cell lines of a cardanol and a cardol enriched from Thai Apis mellifera propolis

<p>Abstract</p> <p>Background</p> <p>Propolis is a complex resinous honeybee product. It is reported to display diverse bioactivities, such as antimicrobial, anti-inflammatory and anti-tumor properties, which are mainly due to phenolic compounds, and especially flavonoids. The diversity of bioactive compounds depends on the geography and climate, since these factors affect the floral diversity. Here, <it>Apis mellifera </it>propolis from Nan province, Thailand, was evaluated for potential anti-cancer activity.</p> <p>Methods</p> <p>Propolis was sequentially extracted with methanol, dichloromethane and hexane and the cytotoxic activity of each crude extract was assayed for antiproliferative/cytotoxic activity <it>in vitro </it>against five human cell lines derived from duet carcinoma (BT474), undifferentiated lung (Chaco), liver hepatoblastoma (Hep-G₂), gastric carcinoma (KATO-III) and colon adenocarcinoma (SW620) cancers. The human foreskin fibroblast cell line (Hs27) was used as a non-transformed control. Those crude extracts that displayed antiproliferative/cytotoxic activity were then further fractionated by column chromatography using TLC-pattern and MTT-cytotoxicity bioassay guided selection of the fractions. The chemical structure of each enriched bioactive compound was analyzed by nuclear magnetic resonance and mass spectroscopy.</p> <p>Results</p> <p>The crude hexane and dichloromethane extracts of propolis displayed antiproliferative/cytotoxic activities with IC₅₀values across the five cancer cell lines ranging from 41.3 to 52.4 μg/ml and from 43.8 to 53.5 μg/ml, respectively. Two main bioactive components were isolated, one cardanol and one cardol, with broadly similar <it>in vitro </it>antiproliferation/cytotoxicity IC₅₀values across the five cancer cell lines and the control Hs27 cell line, ranging from 10.8 to 29.3 μg/ml for the cardanol and < 3.13 to 5.97 μg/ml (6.82 - 13.0 μM) for the cardol. Moreover, both compounds induced cytotoxicity and cell death without DNA fragmentation in the cancer cells, but only an antiproliferation response in the control Hs27 cells However, these two compounds did not account for the net antiproliferation/cytotoxic activity of the crude extracts suggesting the existence of other potent compounds or synergistic interactions in the propolis extracts_.</p> <p>Conclusion</p> <p>This is the first report that Thai <it>A. mellifera </it>propolis contains at least two potentially new compounds (a cardanol and a cardol) with potential anti-cancer bioactivity. Both could be alternative antiproliferative agents for future development as anti-cancer drugs.</p

Elective cancer surgery in COVID-19-free surgical pathways during the SARS-CoV-2 pandemic: An international, multicenter, comparative cohort study

PURPOSE As cancer surgery restarts after the first COVID-19 wave, health care providers urgently require data to determine where elective surgery is best performed. This study aimed to determine whether COVID-19–free surgical pathways were associated with lower postoperative pulmonary complication rates compared with hospitals with no defined pathway. PATIENTS AND METHODS This international, multicenter cohort study included patients who underwent elective surgery for 10 solid cancer types without preoperative suspicion of SARS-CoV-2. Participating hospitals included patients from local emergence of SARS-CoV-2 until April 19, 2020. At the time of surgery, hospitals were defined as having a COVID-19–free surgical pathway (complete segregation of the operating theater, critical care, and inpatient ward areas) or no defined pathway (incomplete or no segregation, areas shared with patients with COVID-19). The primary outcome was 30-day postoperative pulmonary complications (pneumonia, acute respiratory distress syndrome, unexpected ventilation). RESULTS Of 9,171 patients from 447 hospitals in 55 countries, 2,481 were operated on in COVID-19–free surgical pathways. Patients who underwent surgery within COVID-19–free surgical pathways were younger with fewer comorbidities than those in hospitals with no defined pathway but with similar proportions of major surgery. After adjustment, pulmonary complication rates were lower with COVID-19–free surgical pathways (2.2% v 4.9%; adjusted odds ratio [aOR], 0.62; 95% CI, 0.44 to 0.86). This was consistent in sensitivity analyses for low-risk patients (American Society of Anesthesiologists grade 1/2), propensity score–matched models, and patients with negative SARS-CoV-2 preoperative tests. The postoperative SARS-CoV-2 infection rate was also lower in COVID-19–free surgical pathways (2.1% v 3.6%; aOR, 0.53; 95% CI, 0.36 to 0.76). CONCLUSION Within available resources, dedicated COVID-19–free surgical pathways should be established to provide safe elective cancer surgery during current and before future SARS-CoV-2 outbreaks