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Parotid gland carcinoma is a rare and complicated histopathological classification. Therefore, assembling a sufficient number of cases with long-term outcomes in a single institute can present a challenge.
The medical records of 108 parotid gland carcinoma patients who were treated at Kyushu University Hospital, Fukuoka, Japan, between 1983 and 2014 were reviewed. The survival outcomes were analysed according to clinicopathological findings.
Forty-six patients had low clinical stage tumours (I–II), and 62 patients had high clinical stage tumours (III–IV). Fifty-two, 10 and 46 patients had low-, intermediate- and high-grade tumours, respectively. Twenty-seven of 65 cases had positive surgical margins. In high clinical stage and intermediate- to high-grade tumours, adjuvant radiation therapy was correlated with local recurrence-free survival (p = 0.0244). Intermediate- to high-grade tumours and positive surgical margins were significantly associated with disease-specific survival in multivariate analysis (p = 0.0002 and p = 0.0058).
The results of this study show that adjuvant radiation therapy is useful for improved local control in patients with high clinical stage and intermediate- to high-grade tumours.
Dynamic fracture of a two-dimensional MoWSe2 membrane is studied with molecular dynamics (MD) simulation. The system consists of a random distribution of WSe2 patches in a pre-cracked matrix of MoSe2. Under strain, the system shows toughening due to crack branching, crack closure and strain-induced structural phase transformation from 2H to 1T crystal structures. Different structures generated during MD simulation are analyzed using a three-layer, feed-forward neural network (NN) model. A training data set of 36,000 atoms is created where each atom is represented by a 50-dimension feature vector consisting of radial and angular symmetry functions. Hyper parameters of the symmetry functions and network architecture are tuned to minimize model complexity with high predictive power using feature learning, which shows an increase in model accuracy from 67% to 95%. The NN model classifies each atom in one of the six phases which are either as transition metal or chalcogen atoms in 2H phase, 1T phase and defects. Further t-SNE analyses of learned representation of these phases in the hidden layers of the NN model show that separation of all phases become clearer in the third layer than in layers 1 and 2.
Given the growing use of electric bidet toilets in Japan and other countries, we assessed the relationship between bidet toilet use and haemorrhoids or urogenital infections. Data were collected using a web-based longitudinal survey. In total, 10 305 subjects randomly selected from panels of a Japanese website research company for the baseline survey in 2013 were asked about their frequency of bidet toilet use and receipt of a doctor's diagnosis or subjective symptom of haemorrhoids and urogenital infections. One- and three-year follow-up surveys were performed in 2014 and 2016, respectively, and information on newly diagnosed/experienced outcomes occurring during the follow-up period were collected. Cumulative incidence of haemorrhoids and urogenital infections was not significantly increased by habitual use of a bidet toilet. In men, more habitual users reported subjective symptoms of irritated skin around the anus, which were newly experienced during follow-up than non-habitual users (adjusted risk ratio 1.36 (95% confidence interval 1.06–1.75)). Further studies are needed to confirm this relationship. Several of the outcomes were significantly more prevalent in habitual users, but these results were probably explained by reverse causation.
Vertical hetero-structures made from stacked monolayers of transition metal dichalcogenides (TMDC) are promising candidates for next-generation optoelectronic and thermoelectric devices. Identification of optimal layered materials for these applications requires the calculation of several physical properties, including electronic band structure and thermal transport coefficients. However, exhaustive screening of the material structure space using ab initio calculations is currently outside the bounds of existing computational resources. Furthermore, the functional form of how the physical properties relate to the structure is unknown, making gradient-based optimization unsuitable. Here, we present a model based on the Bayesian optimization technique to optimize layered TMDC hetero-structures, performing a minimal number of structure calculations. We use the electronic band gap and thermoelectric figure of merit as representative physical properties for optimization. The electronic band structure calculations were performed within the Materials Project framework, while thermoelectric properties were computed with BoltzTraP. With high probability, the Bayesian optimization process is able to discover the optimal hetero-structure after evaluation of only ∼20% of all possible 3-layered structures. In addition, we have used a Gaussian regression model to predict not only the band gap but also the valence band maximum and conduction band minimum energies as a function of the momentum.
Monolayers of semiconducting transitional metal dichalcogenides (TMDC) are emerging as strong candidate materials for next generation electronic and optoelectronic devices, with applications in field-effect transistors, valleytronics, and photovoltaics. Prior studies have demonstrated strong light-matter interactions in these materials, suggesting optical control of material properties as a promising route for their functionalization. However, the electronic and structural dynamics in response to electronic excitation have not yet been fully elucidated. In this work, we use non-adiabatic quantum molecular dynamics simulations based on time-dependent density functional theory to study lattice dynamics of a model TMDC monolayer of MoSe2 after electronic excitation. The simulation results show rapid, sub-picosecond lattice response, as well as finite-size effects. Understanding the sub-picosecond atomic dynamics is important for the realization of optical control of the material properties of monolayer TMDCs, which is a hopeful, straightforward tactic for functionalizing these materials.
Ultrafast atomic dynamics induced by electronic and optical excitation opens new possibilities for functionalization of two-dimensional and layered materials. Understanding the impact of perturbed valence band populations on both the strong covalent bonds and relatively weaker van der Waals interactions is important for these anisotropic systems. While the dynamics of strong covalent bonds has been explored both experimentally and theoretically, relatively fewer studies have focused on the impact of excitation on weak bonds like van der Waals and hydrogen-bond interactions. We perform non-adiabatic quantum molecular dynamics (NAQMD) simulations to study photo-induced dynamics in MoS2 bilayer. We observe photo-induced non-thermal contraction of the interlayer distance in the MoS2 bilayer within 100 femtoseconds after photoexcitation. We identify a large photo-induced redistribution of electronic charge density, whose Coulombic interactions could explain the observed inter-layer contraction.
Rapid transitions between semiconducting and metallic phases of transition-metal dichalcogenides are of interest for 2D electronics applications. Theoretical investigations have been limited to using thermal energy, lattice strain and charge doping to induce the phase transition, but have not identified mechanisms for rapid phase transition. Here, we use density functional theory to show how optical excitation leads to the formation of a low-energy intermediate crystal structure along the semiconductor-metal phase transition pathway. This metastable crystal structure results in significantly reduced barriers for the semiconducting-metal phase transition pathway leading to rapid transition in optically excited crystals.
Transition metal dichalcogenide (TMDC) monolayers like MoS2 are promising materials for future electronic applications. Large-area monolayer MoS2 samples for these applications are typically synthesized by chemical vapor deposition (CVD) using MoO3 reactants and gas-phase sulfur precursors. Recent experimental studies have greatly improved our understanding of reaction pathways in the CVD growth process. However, atomic mechanisms of sulfidation process remain to be fully elucidated. In this work, we present quantum-mechanically informed and validated reactive molecular dynamics (RMD) simulations for CVD synthesis of MoS2 layers using S2 precursors. Our RMD simulations clarify atomic-level reaction pathways for the sulfidation of MoO3 surfaces by S2, which is a critical reaction step for CVD synthesis of MoS2 layers. These results provide a better understanding of the sulfidation process for the scalable synthesis of defect-free MoS2 and other TMDC materials.
Workplace dietary intervention studies in low- and middle-income countries using psychometrically sound measures are scarce. This study aimed to validate a nutrition knowledge questionnaire (NQ) and its utility in evaluating the changes in knowledge among participants of a Nutrition Education Program (NEP) conducted at the workplace. A NQ was tested for construct validity, internal consistency and discriminant validity. It was applied in a NEP conducted at six workplaces, in order to evaluate the effect of an interactive or a lecture-based education programme on nutrition knowledge. Four knowledge domains comprising twenty-three items were extracted in the final version of the NQ. Internal consistency of each domain was significant, with Kuder–Richardson formula values>0·60. These four domains presented a good fit in the confirmatory factor analysis. In the discriminant validity test, both the Expert and Lay groups scored>0·52, but the Expert group scores were significantly higher than those of the Lay group in all domains. When the NQ was applied in the NEP, the overall questionnaire scores increased significantly because of the NEP intervention, in both groups (P<0·001). However, the increase in NQ scores was significantly higher in the interactive group than in the lecture group, in the overall score (P=0·008) and in the healthy eating domain (P=0·009). The validated NQ is a short and useful tool to assess gain in nutrition knowledge among participants of NEP at the workplace. According to the NQ, an interactive nutrition education had a higher impact on nutrition knowledge than a lecture programme.
This study uses ab initio quantum molecular dynamics (QMD) simulations to validate multimillion-atom reactive molecular dynamics (RMD) simulations, and predicts unexpected condensation of carbon atoms during high-temperature oxidation of silicon-carbide nanoparticles (nSiC). For the validation process, a small nSiC in oxygen environment is chosen to perform QMD simulation. The QMD results provide the number of Si-O and C-O bonds as a function of time. RMD simulation is then performed under the identical condition. The time evolutions of different bonds are compared between the QMD and RMD simulations. We observe the condensation of large number of C-cluster nuclei into larger C clusters in both simulations, thereby validating RMD. Furthermore, we use the QMD simulation results as an input to a multi-objective genetic algorithm to train the RMD force-field parameters. The resulting force field far better reproduces the ground-truth QMD simulation results.
Throughout the triennium, Commission 6 has interacted with the Central Bureau for Astronomical Telegrams (CBAT), most ably headed by Brian Marsden. As will be seen from his report below, the use by scientists of the Circulars for rapid dissemination of astronomical and related news continues unabated.
In this paper we present the results of spectroscopic observations for 34 emission-line stars (ELSs) in the Orion belt region, which were detected in an extensive survery. Spectral classification and the intensities of Hα and Hβ emission have revealed that the observed ELSs are probably T-Tauri type stars.
We observed the semicircular supernova remnant G109.1-1.0 in the J = 1-0 transition of CO with the Nobeyama 45-m radio telescope. It is found that two remarkably thin molecular filaments delineate the inner boundary of the X-ray jet feature in this remnant. These filaments seem to have experienced evaporation due to the hot gas in the remnant.
The representation theory of semisimple algebraic groups over the complex numbers (equivalently, semisimple complex Lie algebras or Lie groups, or real compact Lie groups) and the questions of whether a given complex representation is symplectic or orthogonal have been solved since at least the 1950s. Similar results for Weyl modules of split reductive groups over fields of characteristic different from 2 hold by using similar proofs. This paper considers analogues of these results for simple, induced, and tilting modules of split reductive groups over fields of prime characteristic as well as a complete answer for Weyl modules over fields of characteristic 2.
IAU Commission 6 “Astronomical Telegrams” had a single business meeting during Honolulu General Assembly of the IAU. It took place on Tuesday, 11 August 2015. The meeting was attended by Hitoshi Yamaoka (President), Daniel Green (Director of the Central Bureau for Astronomical Telegrams, CBAT, via Skype), Steven Chesley (JPL), Paul Chodas (JPL), Alan Gilmore (Canterbury University), Shinjiro Kouzuma (Chukyo University), Paolo Mazzali (Co-Chair of the Supernova Working Group), Elena Pian (Scuola Normale Superiore di Pisa), Marion Schmitz (chair IAU Working Group Designations + NED), David Tholen (University of Hawaii), Jana Ticha (Klet Observatory), Milos Tichy (Klet Observatory), Giovanni Valsecchi (INAF\slash Italy), Gareth Williams (Minor Planet Center). Apologies: Nikolai Samus (General Catalogue of Variable Stars, GCVS).
Multimillion-atom reactive molecular dynamics (RMD) and large quantum molecular dynamics (QMD) simulations are used to investigate structural and dynamical correlations under highly nonequilibrium conditions and reactive processes in nanostructured materials under extreme conditions. This paper discusses four simulations:
1.RMD simulations of heated aluminum nanoparticles have been performed to study the fast oxidation reaction processes of the core (aluminum)-shell (alumina) nanoparticles and small complexes.
2.Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We have used billion-atom RMD simulations on a 163,840-processor Blue Gene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near silica surface. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated.
3.Our QMD simulation reveals rapid hydrogen production from water by an Al superatom. We have found a low activation-barrier mechanism, in which a pair of Lewis acid and base sites on the Aln surface preferentially catalyzes hydrogen production.
4.We have introduced an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large QMD simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786,432 cores for a 50.3 million-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16,661 atoms was performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles.
Oxidation behavior of aggregated aluminum nanoparticles (Al-NPs), specifically the combustion propagation, is studied, when only part of the aggregated Al-NPs is heated to 1100 K and the rest of the system is kept at 300 K. Here, multi-million atoms molecular dynamics (MD) simulation reveals the sintering/coalescence phenomena for the different diameters (D = 26, 36 and 46 nm) aggregated systems. Various consuming rates of core aluminum are investigated for different layers and different diameters aggregated systems. The formation of Al2O3 fragments outside the shell (the largest covalently bonded aluminum-oxide cluster) structure is confirmed from AlO and AlO2 intermediates. The smaller size of Al-NPs results in faster trend of transition from Al-rich to O-rich for most outside small clusters. However, more core aluminum reacts with shell oxygen leads to faster decreasing of the ratio of O/Al in the shell fragment for larger Al-NPs system.