IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry

SRIM-like codes have limitations in describing general 3D geometries, for modeling radiation displacements and damage in nanostructured materials. A universal, computationally efficient and massively parallel 3D Monte Carlo code, IM3D, has been developed with excellent parallel scaling performance. IM3D is based on fast indexing of scattering integrals and the SRIM stopping power database, and allows the user a choice of Constructive Solid Geometry (CSG) or Finite Element Triangle Mesh (FETM) method for constructing 3D shapes and microstructures. For 2D films and multilayers, IM3D perfectly reproduces SRIM results, and can be ∼10[superscript 2] times faster in serial execution and > 10[superscript 4] times faster using parallel computation. For 3D problems, it provides a fast approach for analyzing the spatial distributions of primary displacements and defect generation under ion irradiation. Herein we also provide a detailed discussion of our open-source collision cascade physics engine, revealing the true meaning and limitations of the “Quick Kinchin-Pease” and “Full Cascades” options. The issues of femtosecond to picosecond timescales in defining displacement versus damage, the limitation of the displacements per atom (DPA) unit in quantifying radiation damage (such as inadequacy in quantifying degree of chemical mixing), are discussed.National Natural Science Foundation (China) (Grant 11275229)National Natural Science Foundation (China) (Grant 11475215)National Natural Science Foundation (China) (Grant NSAF U1230202)National Natural Science Foundation (China) (Grant 11534012)National Basic Research Program of China (973 Program) (Grant 2012CB933702)Hefei Center for Physical Science and Technology (Grant 2012FXZY004)Chinese Academy of Sciences (Hefei Institutes of Physical Science (CASHIPS) Director Grant)National Science Foundation (U.S.) (DMR-1410636)National Science Foundation (U.S.) (DMR-1120901

Anthracenedione Derivatives as Anticancer Agents Isolated from Secondary Metabolites of the Mangrove Endophytic Fungi

In this article, we report anticancer activity of 14 anthracenedione derivatives separated from the secondary metabolites of the mangrove endophytic fungi Halorosellinia sp. (No. 1403) and Guignardia sp. (No. 4382). Some of them inhibited potently the growth of KB and KBv200 cells, among which compound 6 displayed strong cytotoxicity with IC50 values of 3.17 and 3.21 μM to KB and KBv200 cells, respectively. Furthermore, we demonstrate that the mechanism involved in the apoptosis induced by compound 6 is probably related to mitochondrial dysfunction. Additionally, the structure-activity relationships of these compounds are discussed

Lithium titanate hydrates with superfast and stable cycling in lithium ion batteries

Lithium titanate and titanium dioxide are two best-known high-performance electrodes that can cycle around 10,000 times in aprotic lithium ion electrolytes. Here we show there exists more lithium titanate hydrates with superfast and stable cycling. That is, water promotes structural diversity and nanostructuring of compounds, but does not necessarily degrade electrochemical cycling stability or performance in aprotic electrolytes. As a lithium ion battery anode, our multi-phase lithium titanate hydrates show a specific capacity of about 130 mA h g⁻¹ at ∼35 C (fully charged within ∼100 s) and sustain more than 10,000 cycles with capacity fade of only 0.001% per cycle. In situ synchrotron diffraction reveals no 2-phase transformations, but a single solid-solution behavior during battery cycling. So instead of just a nanostructured intermediate to be calcined, lithium titanate hydrates can be the desirable final destination.United States. Department of Energy (Contract DE-AC0206CH11357

The Stellar "Snake" -- II: The Mass Function

We present a comprehensive investigation on the mass function (MF) of a snake-like stellar structure in the solar neighbourhood, building on our previous discovery. To ensure the reliability of the data, we reselect the member stars of the Stellar ``Snake'' in the latest {\it Gaia} Data Release 3 using the same approach as the initial series of articles. We also precisely measure the physical parameters of the clusters within the Stellar Snake. In light of the high completeness of the member stars in the cluster regions, we develop a simulated model color-magnitude diagram-based inference method to derive the mass function, binary fraction, and mass-ratio distribution of the clusters in the Stellar Snake. Notably, despite their similar ages and metallicity, we discover systematic variations in the MFs along the elongation direction of the Snake in the mass range of 0.5 to 2.0 M$_\odot$. The ``head'' of the Snake conforms to a canonical initial mass function with a power-law slope of $\alpha\sim-2.3$. Extending towards the ``tail,'' the MF becomes more top-light, indicating a deficiency of massive stars within these clusters. This result provides evidence for the delayed formation of massive stars in the clusters. Such clues give support to the hypothesis that the Stellar Snake constitutes as a hierarchically primordial structure.Comment: 19 pages, 15 figures, Accepted for publication on MNRA

The thermodynamic and kinetic properties of hydrogen dimers on graphene

The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML $= 3.8\times10^{15}$cm$^{-2}$) were considered in this report. The thermodynamic and kinetic properties of H, D and T dimers were studied by ab initio simulations. The vibrational zero-point energy corrections were found to be not negligible in kinetics, varying from 0.038 (0.028, 0.017) to 0.257 (0.187, 0.157) eV for H (D, T) dimers. The isotope effect exhibits as that the kinetic mobility of a hydrogen dimer decreases with increasing the hydrogen mass. The simulated thermal desorption spectra with the heating rate $\alpha = 1.0$ K/s were quite close to experimental measurements. The effect of the interaction between hydrogen dimers on their thermodynamic and kinetic properties were analyzed in detail.Comment: submitted to Surface Scienc

EFFECT OF CHINESE MEDICAL HERBS-HUIRU YIZENG YIHAO ON HYPERPROLACTINEMIA AND HYPERPLASIA OF MAMMARY GLAND IN MICE

The study investigated the pharmacodynamism and mechanism of Chinese medicinal formula-Huiru Yizeng Yihao (NO.1 HRYZ) on the model rats of hyperpro-lactinemia and the model rats of hyperplasia of mammary gland (HMG), and studied the internal connection between hyperprolactinemia and HMG.. The hyperprolactinemia rat models were established by injecting metoclopramide dihydrochloride in the back of rats. The model rat of HMG was prepared by injecting estradiol in the thigh muscle of the rats and progesterone consecutively, while the tails of rats were clipped with tongs. Rats were treated with either NO.1 HRYZ or positive control drugs for four weeks. The concentrations of sex hormone in rat serum were examined using ELISA kits, and the morphology of mammary gland tissue in all group rats was observed with microscope. NO.1 HRYZ significantly decreased prolactin (PRL) and increased estradiol (E2), progesterone (P), follicle stimulating hormone (FSH), luteinizing hormone (LH) concentrations of hyperprolactinemia rats. It decreased E2, PRL, FSH, gonadotropin-releasing hormone (GnRH), 5-hydroxytryptamine (5-HT) and increased P concentrations of HMG rat. It also eliminated hyperplasia of lobules and gland alveolus compared with the model group. Treatment with NO.1 HRYZ could significantly regulate the sex hormone disorder of hyperprolactinemia and HMG rat models, and could eliminate the formation of HMG. Hyperprolactinemia was closely correlated with HMG, and hyperprolactinemia promoted the formation of HMG

Adaptation of a visualized loop-mediated isothermal amplification technique for field detection of Plasmodium vivax infection

<p>Abstract</p> <p>Background</p> <p>Loop-mediated isothermal amplification (LAMP) is a high performance method for detecting DNA and holds promise for use in the molecular detection of infectious pathogens, including <it>Plasmodium </it>spp. However, in most malaria-endemic areas, which are often resource-limited, current LAMP methods are not feasible for diagnosis due to difficulties in accurately interpreting results with problems of sensitive visualization of amplified products, and the risk of contamination resulting from the high quantity of amplified DNA produced. In this study, we establish a novel visualized LAMP method in a closed-tube system, and validate it for the diagnosis of malaria under simulated field conditions.</p> <p>Methods</p> <p>A visualized LAMP method was established by the addition of a microcrystalline wax-dye capsule containing the highly sensitive DNA fluorescence dye SYBR Green I to a normal LAMP reaction prior to the initiation of the reaction. A total of 89 blood samples were collected on filter paper and processed using a simple boiling method for DNA extraction, and then tested by the visualized LAMP method for <it>Plasmodium vivax </it>infection.</p> <p>Results</p> <p>The wax capsule remained intact during isothermal amplification, and released the DNA dye to the reaction mixture only when the temperature was raised to the melting point following amplification. Soon after cooling down, the solidified wax sealed the reaction mix at the bottom of the tube, thus minimizing the risk of aerosol contamination. Compared to microscopy, the sensitivity and specificity of LAMP were 98.3% (95% confidence interval (CI): 91.1-99.7%) and 100% (95% CI: 88.3-100%), and were in close agreement with a nested polymerase chain reaction method.</p> <p>Conclusions</p> <p>This novel, cheap and quick visualized LAMP method is feasible for malaria diagnosis in resource-limited field settings.</p