Synergic effect within n-type inorganic–p-type organic nano-hybrids in gas sensors

This paper describes the exploration of a synergic effect within n-type inorganic–p-type organic nanohybrids in gas sensors. One-dimensional (1D) n-type SnO2–p-type PPy composite nanofibers were prepared by combining the electrospinning and polymerization techniques, and taken as models to explore the synergic effect during the sensing measurement. Outstanding sensing performances, such as large responses and low detection limits (20 ppb for ammonia) were obtained. A plausible mechanism for the synergic effect was established by introducing p–n junction theory to the systems. Moreover, interfacial metal (Ag) nanoparticles were introduced into the n-type SnO2–p-type PPy nano-hybrids to further supplement and verify our theory. The generality of this mechanism was further verified using TiO2–PPy and TiO2–Au–PPy nano-hybrids. We believe that our results can construct a powerful platform to better understand the relationship between the microstructures and their gas sensing performances.

Synthesis and biological evaluation of novel folic acid receptor-targeted, β-cyclodextrin-based drug complexes for cancer treatment

Drug targeting is an active area of research and nano-scaled drug delivery systems hold tremendous potential for the treatment of neoplasms. In this study, a novel cyclodextrin (CD)-based nanoparticle drug delivery system has been assembled and characterized for the therapy of folate receptor-positive [FR(+)] cancer. Water-soluble folic acid (FA)-conjugated CD carriers (FACDs) were successfully synthesized and their structures were confirmed by 1D/2D nuclear magnetic resonance (NMR), matrix-assisted laser desorption ionization time-of-flight mass spectrometer (MALDI-TOF-MS), high performance liquid chromatography (HPLC), Fourier transform infrared spectroscopy (FTIR), and circular dichroism. Drug complexes of adamatane (Ada) and cytotoxic doxorubicin (Dox) with FACD were readily obtained by mixed solvent precipitation. The average size of FACD-Ada-Dox was 1.5-2.5 nm. The host-guest association constant Ka was 1,639 M-1 as determined by induced circular dichroism and the hydrophilicity of the FACDs was greatly enhanced compared to unmodified CD. Cellular uptake and FR binding competitive experiments demonstrated an efficient and preferentially targeted delivery of Dox into FR-positive tumor cells and a sustained drug release profile was seen in vitro. The delivery of Dox into FR(+) cancer cells via endocytosis was observed by confocal microscopy and drug uptake of the targeted nanoparticles was 8-fold greater than that of non-targeted drug complexes. Our docking results suggest that FA, FACD and FACD-Ada-Dox could bind human hedgehog interacting protein that contains a FR domain. Mouse cardiomyocytes as well as fibroblast treated with FACD-Ada-Dox had significantly lower levels of reactive oxygen species, with increased content of glutathione and glutathione peroxidase activity, indicating a reduced potential for Dox-induced cardiotoxicity. These results indicate that the targeted drug complex possesses high drug association and sustained drug release properties with good biocompatibility and physiological stability. The novel FA-conjugated β-CD based drug complex might be promising as an anti-tumor treatment for FR(+) cancer.

Haptics interface for modelling and simulation of flexible cables

Virtual reality systems are becoming a must for product and process design, training practices and ergonomic analysis in many manufacturing industries. The automotive sector is considered to be the leader in applying virtual reality (VR) solutions for real-world, non-trivial, problems. Although, a number of commercial 3D engineering tools for digital mockups exist, most of them lack intuitive direct manipulation of the digital mockups. The majority of these 3D engineering tools are constrained to the interaction mainly with rigid objects which is just half the story. To bridge this gap, we have developed a haptics interface for modelling and simulation of flexible objects. The graphical and haptic user interface developed allows the creation of multiple one dimensional (1D) flexible objects, such as hoses, cables and harnesses. The user is required to provide the mechanical properties of the material such as Young's modulus, Poisson's ratio, material density, damping factors, as well as dimensional properties such as length, and inner and outer diameters of the flexible object. Flexilution solver is employed to estimate and simulate the dynamic behaviour of flexible objects in response to external user interaction, whereas Nvidia's generic physics engine is used to simulate the behaviour of rigid objects. A generic communication interface is developed to accommodate a variety of devices without the reconfiguration of the simulation platform.

Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics

The structure, energy and bonding property of TixCy clusters formed in iron matrix were studied through molecular dynamics (MD) simulation method. The initial clusters with 1D-linear, 2D-ring, and 3D-tetrahedral structures were determined and their stability was calculated. The effect of temperature on the stability of the clusters was also discussed. In addition, the dissociation path of TiC clusters in iron matrix and the corresponding energy variation were analyzed. © 2014 Elsevier B.V. All rights reserved.

Modelling of the stiffness evolution of truss core structures damaged by plastic buckling

A finite element study based on 1D beam element model is performed in order to investigate the mechanical behavior of an elasto-plastic beam loaded in axial compression over its buckling limit. The mode of loading is related to the damage of truss-cored beams in truss-cored laminates. The analysis takes into account the effects of geometry and material properties. The results of the FEM analysis are used for developing a simple mechanical model based on the basic Euler-Bernoulli beam theory and accounts for the beam compressibility. The model uses phenomenological functions containing parameters related to the basic material and geometrical properties. The presented model is developed in the form of closed solution which does not require complex numerical methods or extensive parametric studies. Predictions of the compressive stiffness degradation of truss-cored composites are made with the proposed model and compared with the results of FEM simulations. The error of the stiffness prediction with respect to the FEM results is within 10% over a 5 fold range of stiffness.

Rare earth 3-(4′-hydroxyphenyl)propionate complexes

The reaction of lanthanoid chlorides or nitrates with sodium 3-(4′-hydroxyphenyl)propionate (Na4hpp) in methanol or water has yielded complexes [La4(4hpp)12(H2O)6]·4H2O·MeOH (1), [Ce2(4hpp)6(H2O)3]·(H2O)·2.5(EtOH) (2a) (after crystallization from ethanol), [Ho(4hpp)3(H2O)2] (5), [Er(4hpp)3(H2O)2]·1.5(H2O) (6), and [Lu(4hpp)3]·H2O crystal composition (7), as well as heterobimetallics [NaCe2(4hpp)7(H2O)2]·3(H2O) (2b), [NaPr2(4hpp)7(H2O)2]·3(H2O) (3), and [NaNd2(4hpp)7(H2O)(MeOH)]·(H2O)·3(MeOH) (4). The structures of homometallic complexes 1, 2a, 6, and 7 reveal one-dimensional coordination polymers and vividly illustrate the effect of lanthanoid contraction with a decline in coordination numbers in the series from 9-11 (1), 9,10 (2a), 8 (6) to 7 (7) through variations in carboxylate coordination and ligation of water. Bimetallic complexes 2a and 4 each exhibit five different carboxylate binding modes as well as coordination of the 4-OH substituent of 4hpp to sodium thereby linking 1D polymer chains into a 2D network with both 9 and 10 coordinate Ln atoms and 6 coordinate sodium. Bulk products after drying lose solvent of crystallization in some cases (2a, 6), or exchange MeOH for water (4). X-ray powder diffraction indicates that bulk 2b and 3 are isotypic, as are bulk 5 and 6. In contrast to the excellent corrosion protection of lanthanum 4-hydroxycinnamate, compound 1 is ineffective in preventing the corrosion of mild steel, thereby establishing the importance of the -CHCH- structural unit of the former in its anti-corrosion properties. However the flexible -CH2-CH2- chain of the 4hpp ligand enables the crystal engineering of its lanthanoid complexes in a wide variety of structures as well as effective crystallization for structure determination, whereas the analogous 4-hydroxycinnamates have so far evaded structural characterization except for Ln = La, Ce owing to crystallization problems.

LC–MS and GC–MS metabolite profiling of nickel(II) complexes in the latex of the nickel-hyperaccumulating tree Sebertia acuminata and identification of methylated aldaric acid as a new nickel(II) ligand

Targeted liquid chromatography–mass spectrometry (LC–MS) technology using size exclusion chromatography and metabolite profiling based on gas chromatography–mass spectrometry (GC–MS) were used to study the nickel-rich latex of the hyperaccumulating tree Sebertia acuminata. More than 120 compounds were detected, 57 of these were subsequently identified. A methylated aldaric acid (2,4,5-trihydroxy-3-methoxy-1,6-hexan-dioic acid) was identified for the first time in biological extracts and its structure was confirmed by 1D and 2D nuclear magnetic resonance (NMR) spectroscopy. After citric acid, it appears to be one of the most abundant small organic molecules present in the latex studied. Nickel(II) complexes of stoichiometry NiII:acid = 1:2 were detected for these two acids as well as for malic, itaconic, erythronic, galacturonic, tartaric, aconitic and saccharic acids. These results provide further evidence that organic acids may play an important role in the transport and possibly in the storage of metal ions in hyperaccumulating plants.

Respostas dinâmicas em sistemas distribuídos e decomposição forçada da superfície livre para um modelo acoplado Oceano-Atmosfera

O objetivo deste trabalho é a introdução e desenvolvimento de uma metodologia analítico-simbólica para a obtenção de respostas dinâmicas e forçadas (soluções homogêneas e não homogêneas) de sistemas distribuídos, em domínios ilimitados e limitados, através do uso da base dinâmica gerada a partir da resposta impulso. Em domínios limitados, a resposta impulso foi formulada pelo método espectral. Foram considerados sistemas com condições de contorno homogêneas e não homogêneas. Para sistemas de natureza estável, a resposta forçada é decomposta na soma de uma resposta particular e de uma resposta livre induzida pelos valores iniciais da resposta particular. As respostas particulares, para entradas oscilatórias no tempo, foram calculadas com o uso da fun»c~ao de Green espacial. A teoria é desenvolvida de maneira geral permitindo que diferentes sis- temas evolutivos de ordem arbitrária possam ser tratados sistematicamente de uma forma compacta e simples. Realizou-se simulações simbólicas para a obtenção de respostas dinâmicas e respostas for»cadas com equações do tipo parabólico e hiperbólico em 1D,2D e 3D. O cálculo das respostas forçadas foi realizado com a determinação das respostas livres transientes em termos dos valores iniciais das respostas permanentes. Foi simulada a decomposição da resposta forçada da superfície livre de um modelo acoplado oceano-atmosfera bidimensional, através da resolução de uma equação de Klein-Gordon 2D com termo não-homogêneo de natureza dinâmica, devido a tensão de cisalhamento na superfície do oceano pela ação do vento.

Análise de diagramas cor-magnitude de 5 aglomerados ricos da LMC

Apresentamos a análise de diagramas cor-magnitude (CMDs) profundos para 5 aglomerados ricos da Grande Nuvem de Magalhães (LMC). Os dados fazem parte do projeto HST G07307, entitulado "Formação e Evolução de Aglomerados Estelares Ricos da LMC", e foram obtidos através do HST/WFPC2 nos filtros F555W (~ V) e F814W (~ I), alcançando V555~25. A amostra de aglomerados é composta por NGC 1805 e NGC 1818, os mais jovens (r < 100 Myr), NGC 1831e NGC 1868,de idades intermediárias (400 < r < 1000Myr), e Hodge 14, o mais velho (r > 1200Myr). Discutimos e apresentamos um método de correção dos CMDs para incompleteza da amostra e contaminação por estrelas de campo. O uso eficiente das informações contidas nos CMDs foi feito por meio de comparações entre os CMDs observados e CMDs modelados. O processo de modelamento de CMDs gera uma Seqüência Principal (MS) sintética, que utiliza como entrada do modelo a informação sobre idade (r), metalicidade (Z), Função de Massa do Presente (PDMF), fração de binárias não resolvidas, distância e extinção da luz. As incertezas fotométricas foram empiricamente determinadas a partir dos dados e incorporadas no modelamento. Técnicas estatísticas de comparação entre CMDs em 1D e 2D são apresentadas e aplicadas como métodos objetivos capazes de determinar a compatibilidade entre modelo e observação. Modelando os CMDs da região central dos aglomerados podemos inferir a metalicidade (Z), o módulo de distância intrínseco ((V - Mv)o) e o avermelhamento (E(B-V)) para cada aglomerado. Também determinamos as idades para os 3 aglomerados mais velhos de nossa amostra. Continuação) Através da comparação em 2D os valores encontrados foram os seguintes: para NGC 1805, Z = 0.007:1+-0.003, (V - Mv)o = 18.50:1+- 0.10, E(B - V) = 0.03:1+-0.01; para NGC 1818,Z = 0.005:1+-0.002, (V - Mv)o = 18.50:1+-0.15, E(B - V)~0.00; para NGC 1831, Z = 0.012:1+-0.002, log(r /yr) = 8.70 :I+-0.05, (V - Mv)o = 18.70:1+- 0.05, E(B - V)~ 0.00; para NGC 1868, Z = 0.008:1+-0.002,log(r/yr) =8.95:1+-0.05, (V - Mv)o = 18.70:1+- 0.05, E(B - V) ~0.00; para Hodge 14, Z = 0.008+-0.004, log(r/yr) = 9.23+-0.10, (V - Mv)o = 18.50+-0.15, E(B - V) = 0.02+- 0.02. Estes valores estão de acordo, dentro das incertezas, com os valores obtidos através da análise de linhas fiduciais (lD), o que agrega confiabilidade a estas determinações. Através da análise de CMDs em regiões concêntricas determinamos a dependência espacial da inclinação da PDMF (a) nos aglomerados mais ricos. Para tanto empregamos duas abordagens distintas para a determinação de a: 1) método tradicional em 1D via conversão direta de V555em massa; 2) método em 2D via modelmento de CMDs. Independente do método de análise, todos os aglomerados analisados demonstram claramente o efeito de segregação em massa. Além disso, NGC 1818, NGC 1831 e NGC 1868 apresentam uma possível perda seletiva de estrelas de baixa massa nas suas regiões mais externas.

Sincronização em neurônios de Hindmarsh-Rose

A sincronização, como comportamento cooperativo universal e mecanismo fundamental na natureza, tem sido extensivamente estudada em conexão com inúmeros fenômenos em física, química e biologia [1, 2]. Em particular, a sincronização da atividade neural tem sido observada em diferentes espécies e sob condições fisiológicas distintas [3, 4]. Neste trabalho, estudamos sincronização em neurônios de Hindmarsh-Rose (HR), um modelo de potencial de membrana que representa com fidelidade o comportamento de disparos encontrado em neurônios reais [9, 10]. Iniciamos considerando o caso de um neurônio HR isolado e suas propriedades dinâmicas de geração de pulsos. Em seguida, analisamos o acoplamento entre neurônios em um sistema de dois neurônios, e em redes unidimensionais (HR-1D) e bidimensionais (HR-2D). Nessas arquiteturas, a sincronização dos elementos da rede da origem a um comportamento ordenado, coerente, que está associado não somente à produção de informação biológica [5, 6], mas também às potenciais aplicações em comunicação [7] e identificação de sistemas [8].

Dynamic headspace solid-phase microextraction combined with one-dimensional gas chromatography–mass spectrometry as a powerful tool to differentiate banana cultivars based on their volatile metabolite profile

In this study the effect of the cultivar on the volatile profile of five different banana varieties was evaluated and determined by dynamic headspace solid-phase microextraction (dHS-SPME) combined with one-dimensional gas chromatography–mass spectrometry (1D-GC–qMS). This approach allowed the definition of a volatile metabolite profile to each banana variety and can be used as pertinent criteria of differentiation. The investigated banana varieties (Dwarf Cavendish, Prata, Maçã, Ouro and Platano) have certified botanical origin and belong to the Musaceae family, the most common genomic group cultivated in Madeira Island (Portugal). The influence of dHS-SPME experimental factors, namely, fibre coating, extraction time and extraction temperature, on the equilibrium headspace analysis was investigated and optimised using univariate optimisation design. A total of 68 volatile organic metabolites (VOMs) were tentatively identified and used to profile the volatile composition in different banana cultivars, thus emphasising the sensitivity and applicability of SPME for establishment of the volatile metabolomic pattern of plant secondary metabolites. Ethyl esters were found to comprise the largest chemical class accounting 80.9%, 86.5%, 51.2%, 90.1% and 6.1% of total peak area for Dwarf Cavendish, Prata, Ouro, Maçã and Platano volatile fraction, respectively. Gas chromatographic peak areas were submitted to multivariate statistical analysis (principal component and stepwise linear discriminant analysis) in order to visualise clusters within samples and to detect the volatile metabolites able to differentiate banana cultivars. The application of the multivariate analysis on the VOMs data set resulted in predictive abilities of 90% as evaluated by the cross-validation procedure.

Effects of Purified Saccharomyces cerevisiae (1→3)-β-Glucan on Venous Ulcer Healing

Water-insoluble glucan was isolated from the baker’s yeast Saccharomyces cerevisiae. The yeast cells were treated with alkali and the residue then with acid. Chemical and NMR (1D and 2D) analyses showed that a linear (1→3)-β-glucan was purified that was not contaminated with other carbohydrates, proteins or phenolic compounds. The effects of the glucan on wound healing were assessed in human venous ulcers by histopathological analysis after 30 days of topical treatment. (1→3)-β-glucan enhanced ulcer healing and increased epithelial hyperplasia, as well as increased inflammatory cells, angiogenesis and fibroblast proliferation. In one patient who had an ulcer that would not heal for over 15 years, glucan treatment caused a 67.8% decrease in the area of the ulcer. This is the first study to investigate the effects of (1→3)-β-glucan on venous ulcer healing in humans; our findings suggest that this glucan is a potential natural biological response modifier in wound healing