Molecular dynamics study on evaporation of metal nitrate-containing nanodroplets in flame spray pyrolysis

Flame spray pyrolysis (FSP) provides an advantageous synthetic route for LiNi1−x−yCoxMnyO2 (NCM) materials, which are one of the most practical and promising cathode materials for Li-ion batteries. However, a detailed understanding of the NCM nanoparticle formation mechanisms through FSP is lacking. To shed light on the evaporation of NCM precursor droplets in FSP, in this work, we employ classical molecular dynamics (MD) simulations to explore the dynamic evaporation process of nanodroplets composed of metal nitrates (including LiNO3, Ni(NO3)2, Co(NO3)2, and Mn(NO3)2 as solutes) and water (as solvent) from a microscopic point of view. Quantitative analysis on the evaporation process has been performed by tracking the temporal evolution of key features including the radial distribution of mass density, the radial distribution of number density of metal ions, droplet diameter, and coordination number (CN) of metal ions with oxygen atoms. Our MD simulation results show that during the evaporation of an MNO3-containing (M = Li, Ni, Co, or Mn) nanodroplet, Ni2+, Co2+, and Mn2+ will precipitate on the droplet surface, forming a solvent–core–solute–shell structure; whereas the distribution of Li+ within the evaporating LiNO3-containing droplet is more even due to the high diffusivity of Li+ compared with other metal ions. For the evaporation of a Ni(NO3)2- or Co(NO3)2-containing nanodroplet, the temporal evolution of the CN of M–OW (M = Ni or Co; OW represents O atoms from water) suggests a “free H2O” evaporation stage, during which both CN of M–OW and CN of M–ON are unchanged with time. Evaporation rate constants at various conditions are extracted by making analogy to the classical D2 law for droplet evaporation. Unlike Ni or Co, CN of Mn–OW keeps changing with time, yet the temporal evolution of the squared droplet diameter indicates the evaporation rate for a Ni(NO3)2-, Co(NO3)2-, or Mn(NO3)2-containing droplet is hardly affected by the different types of the metal ions

Dimerization of Polycyclic Aromatic Hydrocarbon Molecules and Radicals under Flame Conditions

This work presents a dynamic and kinetic study on the dimerization of polycyclic aromatic hydrocarbon (PAH) molecules and radicals under flame conditions using reactive force field (ReaxFF) molecular dynamics (MD) simulations. The accuracy of the ReaxFF force field is evaluated through comparing with quantum chemistry (QC) calculations of the barrier heights and species concentrations of PAHs reacting with H and OH radicals. A series of homobinary collisions between PAH molecules/radicals are performed to reveal the influence of temperature, molecular size, PAH composition, and the number of radical sites on the dynamics and kinetics of PAH dimerization. Instead of directly forming the strong covalent bonds, the majority of the binary collisions between PAH radicals are bound with weak intermolecular interactions. Effects of oxygen on PAH radical dimerization are also investigated, which indicates that the oxygenated PAH radicals are less likely to contribute to soot nucleation. In addition, the temperature, PAH characteristic, and radical site dependent collision efficiency for PAH radical–radical combinations is extracted from this study

In situ study of fiber structure development of poly(butylene terephthalate) in a continuous laser-heated drawing process

The structural development of poly(butylene terephthalate) (PBT) fibers was analyzed using in situ wide angle X-ray diffraction and fiber temperature measurements during CO2 laser-heated drawing, in which the necking position on the running fiber could be fixed by CO2 laser irradiation. The measured parameters were determined as functions of the elapsed time after necking with a time resolution of 0.3 ms. The as-spun PBT fibers, which exhibited a low-oriented alpha-crystalline structure, were drawn to a draw ratio of 5 using laser heating. The (001') reflection, which indicates a quasi-smectic fibrillar structure, was not observed before crystallization in contrast to measurements of poly(ethylene terephthalate) (PET) and poly(ethylene 2,6-naphthalene dicarboxylate) (PEN). The alpha-crystal was transformed into an oriented beta-form crystal at the necking position, and the developed beta-crystallites exhibited increased size and altered orientation <2 ms after necking. The fiber temperature increased rapidly at around T-g, and the rearrangement of the beta-crystal primarily occurred as the fiber's temperature rose from 100 to 160 degrees C. The oriented beta-crystal of the drawn fiber transformed into the oriented beta-crystal when the drawing tension was released. Polymer Journal (2012) 44, 1030-1035; doi: 10.1038/pj.2012.65; published online 18 April 2012ArticlePOLYMER JOURNAL. 44(10):1030-1035 (2012)journal articl

Phylogenetic relationships among the genera of the Penaeidae (Crustacea : Decapoda) revealed by mitochondrial 16S rRNA gene sequences

The phylogenetic relationships within the family Penaeidae are examined based on mitochondrial 16S rRNA gene sequence analysis of 30 species from 20 genera. The analysis generally supports the three- tribe scheme proposed by Burkenroad ( 1983) but it is not consistent with the five- group classification of Kubo ( 1949). Three clades are resolved: ( Penaeus sensu stricto + Fenneropenaeus + Litopenaeus + Farfantepenaeus + Marsupenaeus + Melicertus + Funchalia + Heteropenaeus), ( Metapenaeus + Parapenaeopsis + Xiphopenaeus + Rimapenaeus + Megokris + Trachysalambria) and ( Metapenaeopsis + Penaeopsis + Parapenaeus), corresponding to the Penaeini, Trachypenaeini and Parapenaeini respectively, while the affinities of Atypopenaeus and Trachypenaeopsis are obscure. The molecular data support that Miyadiella represents the juvenile stage of Atypopenaeus. Within the Trachypenaeini, Trachypenaeus sensu lato is clearly paraphyletic, while the monophyly of Penaeus sensu lato in the Penaeini is questionable.The phylogenetic relationships within the family Penaeidae are examined based on mitochondrial 16S rRNA gene sequence analysis of 30 species from 20 genera. The analysis generally supports the three- tribe scheme proposed by Burkenroad ( 1983) but it is not consistent with the five- group classification of Kubo ( 1949). Three clades are resolved: ( Penaeus sensu stricto + Fenneropenaeus + Litopenaeus + Farfantepenaeus + Marsupenaeus + Melicertus + Funchalia + Heteropenaeus), ( Metapenaeus + Parapenaeopsis + Xiphopenaeus + Rimapenaeus + Megokris + Trachysalambria) and ( Metapenaeopsis + Penaeopsis + Parapenaeus), corresponding to the Penaeini, Trachypenaeini and Parapenaeini respectively, while the affinities of Atypopenaeus and Trachypenaeopsis are obscure. The molecular data support that Miyadiella represents the juvenile stage of Atypopenaeus. Within the Trachypenaeini, Trachypenaeus sensu lato is clearly paraphyletic, while the monophyly of Penaeus sensu lato in the Penaeini is questionable

Levinson's Theorem for Non-local Interactions in Two Dimensions

In the light of the Sturm-Liouville theorem, the Levinson theorem for the Schr\"{o}dinger equation with both local and non-local cylindrically symmetric potentials is studied. It is proved that the two-dimensional Levinson theorem holds for the case with both local and non-local cylindrically symmetric cutoff potentials, which is not necessarily separable. In addition, the problems related to the positive-energy bound states and the physically redundant state are also discussed in this paper.Comment: Latex 11 pages, no figure, submitted to J. Phys. A Email: [email protected], [email protected]

Heat Treated NiP–SiC Composite Coatings: Elaboration and Tribocorrosion Behaviour in NaCl Solution

Tribocorrosion behaviour of heat-treated NiP and NiP–SiC composite coatings was investigated in a 0.6 M NaCl solution. The tribocorrosion tests were performed in a linear sliding tribometer with an electrochemical cell interface. It was analyzed the influence of SiC particles dispersion in the NiP matrix on current density developed, on coefficient of friction and on wear volume loss. The results showed that NiP–SiC composite coatings had a lower wear volume loss compared to NiP coatings. However, the incorporation of SiC particles into the metallic matrix affects the current density developed by the system during the tribocorrosion test. It was verified that not only the volume of co-deposited particles (SiC vol.%) but also the number of SiC particles per coating area unit (and consequently the SiC particles size) have made influence on the tribocorrosion behaviour of NiP–SiC composite coatings

Transthyretin Aggregation Pathway toward the Formation of Distinct Cytotoxic Oligomers

Characterization of small oligomers formed at an early stage of amyloid formation is critical to understanding molecular mechanism of pathogenic aggregation process. Here we identifed and characterized cytotoxic oligomeric intermediates populated during transthyretin (TTR) aggregation process. Under the amyloid-forming conditions, TTR initially forms a dimer through interactions between outer strands. The dimers are then associated to form a hexamer with a spherical shape, which serves as a building block to self-assemble into cytotoxic oligomers. Notably, wild-type (WT) TTR tends to form linear oligomers, while aTTR variant(G53A) prefers forming annular oligomers with pore-like structures. Structural analyses of the amyloidogenic intermediates using circular dichroism (CD) and solid-state NMR revealthatthe dimer and oligomers have a signifcant degree of native-like β-sheet structures (35–38%), but with more disordered regions (~60%)than those of nativeTTR.TheTTR variant oligomers are also less structured than WT oligomers. The partially folded nature of the oligomeric intermediates might be a common structural property of cytotoxic oligomers.The higher fexibility of the dimer and oligomers may also compensate for the entropic loss due to the oligomerization of the monomers

Prognostic value of hedgehog signal component expressions in hepatoblastoma patients

<p>Abstract</p> <p>Objective</p> <p>Activation of hedgehog (Hh) pathway has been implicated in the development of human malignancies. Hh as well as related downstream target genes has been extensively studied in many kinds of malignant tumours for clinical diagnostic or prognostic utilities. This study aimed at investigating whether Hh molecules provides a molecular marker of hepatoblastoma malignancy.</p> <p>Methods</p> <p>We obtained tissue sections from 32 patients with hepatoblastoma as well as cholestasis and normal control. Immunohistochemical analysis were performed to determine Hh signal components in human hepatoblastoma. The prognostic significance of single expression of Hh signal components were evaluated using Cox proportional hazards regression models and Kaplan-Meier survival analysis for statistical analysis.</p> <p>Results</p> <p>Expression of Hh signal components showed an increase in hepatoblastoma compared with chole stasis and normal tissues. There was a positive correlation between Smo or Gli1 expression and tumor clinicopathological features, such as histological type, tumor grade, tumor size and clinical stage. Both Smo or Gli1 protein high expression was significantly associated with poor prognosis by univariate analyses and multivariate analyses.</p> <p>Conclusions</p> <p>Abnormal Hh signaling activation plays important roles in the malignant potential of hepatoblastoma. Gli1 expression is an independent prognostic marker.</p

Autoimmune and autoinflammatory mechanisms in uveitis

The eye, as currently viewed, is neither immunologically ignorant nor sequestered from the systemic environment. The eye utilises distinct immunoregulatory mechanisms to preserve tissue and cellular function in the face of immune-mediated insult; clinically, inflammation following such an insult is termed uveitis. The intra-ocular inflammation in uveitis may be clinically obvious as a result of infection (e.g. toxoplasma, herpes), but in the main infection, if any, remains covert. We now recognise that healthy tissues including the retina have regulatory mechanisms imparted by control of myeloid cells through receptors (e.g. CD200R) and soluble inhibitory factors (e.g. alpha-MSH), regulation of the blood retinal barrier, and active immune surveillance. Once homoeostasis has been disrupted and inflammation ensues, the mechanisms to regulate inflammation, including T cell apoptosis, generation of Treg cells, and myeloid cell suppression in situ, are less successful. Why inflammation becomes persistent remains unknown, but extrapolating from animal models, possibilities include differential trafficking of T cells from the retina, residency of CD8(+) T cells, and alterations of myeloid cell phenotype and function. Translating lessons learned from animal models to humans has been helped by system biology approaches and informatics, which suggest that diseased animals and people share similar changes in T cell phenotypes and monocyte function to date. Together the data infer a possible cryptic infectious drive in uveitis that unlocks and drives persistent autoimmune responses, or promotes further innate immune responses. Thus there may be many mechanisms in common with those observed in autoinflammatory disorders