Miracle-dz/UniFAR-FTUs huggingface dataset:
Rigid Random Coils: Rotationally Confined Chain Molecules

Considered are chain molecules characterized by rotational potentials with a set of low energy states separated by large energy barriers. The expectation is that such chain molecules should exhibit unique properties. Polynorbornene and laterally substituted polynorbornenes are characteristic examples. Simulations based on ab initio methods, semiempirical quantum mechanical methods, and force field methods are employed in order to derive information on the chain conformation and dynamics of the polynorbornenes. The finding is that they display a random rigid coil with a characteristic ratio of the order of 10, that they are not able to collapse even in poor solvents, and that isolated chains are rigid up to temperatures well above room temperature. Details of the rotational potential can be controlled by a proper selection of lateral substituents.
Microbial and physico-chemical analyses of five major dump sites and nearby water sources

An investigation was carried out on microbial and physico-chemical analysis of soil (heap sites) near water sources in Oka river water, Ikare and Iwaro stream water, Akungba and Ayegunle well water in Akoko area of Ondo state, Nigeria. The isolated and identified bacteria from the samples include Escherichia coli, Bacillus sp , Staphylococcus aureus, Streptococcus sp , Klebsiella sp , Micrococcus sp, and Enterobacter sp , while fungi include Rhizopus species, Aspergillus niger, Rhizopus oryzae, Candida albicans, Candida sp, Aspergillus fumigatus and Gonytrichum macrocladum. The physico-chemical analysis showed that Ikare soil samples had the highest pH (6.75) and highest potassium (175 ppm). Samples from Oka-Akoko had the highest organic matter (2.56%) and total nitrogen (0.30 ppm), while the highest phosphorus (6.45 ppm) was obtained from Akungba. The lowest pH (5.25) and total nitrogen (0.16 ppm) were observed from Akungba’s soil samples. The water samples from Oka-Akoko had the highest pH (7.66) and dissolved oxygen (45 ppm), while Iwaro samples had total hardness (149 ppm) and nitrate (0.05 ppm). Water samples from Ikare were observed to have the highest temperature (28.3 0 C), while the lowest pH (7.09) and total hardness of (48.21 ppm) was observed in Akungba’s samples and lowest nitrate (0.01 ppm) and temperature (26 0 C) from Oka-Akoko. All the water samples were positive for Escherichia coli which indicate fecal pollution of water, thereby suggesting that water from these sources were not suitable for drinking, as well as for domestic purposes. This study is important for broader understanding of soil quality and appropriate management system that will maximize plant productivity, as well as water quality which is essential to the health of the communities. Key words : Akoko river, stream, well, dump sites, pollution
Process‐induced monomer on a medical‐grade polymer and its effect on short‐term hydrolytic degradation

While melt-spinning biodegradable poly-(L/D)LA 96/4 lactides into fibers, we intentionally induced monomer into the material by thermal degradation. Elevated temperatures and variable residence times were used during processing. By increasing the residence time, the molecular weight decreased, and the amount of monomer increased exponentially. The studied processing parameters induced from 0.17 to 1.24% of monomer into PLA fibers. In short-term (9-week) in vitro studies, the rate of degradation was significantly faster for fibers with higher amounts of monomer. After 9 weeks in vitro, the 0.17% monomer fiber lost 3% of its strength, whereas the 1.24% monomer fiber lost 65%. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2011
Nanostructure of ZnO Fabricated via French Process and its Correlation to Electrical Properties of Semiconducting Varistors

The rich nanostructural diversity of commecial zinc oxide, fabricated via French process, is investigated. FESEM images of ZnO nanostructures reveal nanorods, nanoplates, nanoboxes, nanomallets, microclusters, polyhedral drums and irregularly‐shaped particles (ISPs). Due to nanoscopic inhomogeneity in crystallisation conditions, many types of ZnO nanostructures coexist (and codiffuse) even in a minute region of 1 µm3. The nanostructures generally grow in either the [0001] or the [101¯0] plane directions. EDS analysis reveals that hexagonal‐like nanorods/drums possess higher oxygen‐to‐zinc atomic ratios than that of the rectangular‐like nanoplates/boxes. A correlation between ZnO nanostructure and semiconducting varistors shows that nanorod‐rich specimens exhibit superior nonlinearity but poorer energy handling.
Synthesis and microwave absorption property of flexible magnetic film based on graphene oxide/carbon nanotubes and Fe3O4 nanoparticles

We report a simple procedure for fabricating flexible, free-standing, and magnetic film of GO/CNT–Fe3O4 composites by using a one-pot co-precipitation in situ growth route. Characterizations including X-ray diffraction, Raman spectroscopy, superconducting quantum interference device magnetometry, scanning electron microscopy and transmission electron microscopy have been carried out to investigate the morphology, crystalline structure and magnetic properties of the composites. The layered structure of the as-prepared composites is porous and superparamagnetic. The GO/CNT–Fe3O4 composites exhibit excellent microwave absorbing properties in the range of 2–18 GHz and are expected to be promising candidates as microwave absorbing materials.
Testando a Diversão em um Jogo Sério para o Aprendizado Introdutório de Programação

This article describes a serious game for learning introductory programming and its experimentation with a class of 16 students. The game covers three subjects: action sequence, variables and conditional. The solution is developed by visual blocks as in Scratch. The goal of the experiment was to identify the weak points of the game to promote enjoyment. EGameFlow was the instrument used to measure this quality in six dimensions: concentration, goal clarity, feedback, challenges, autonomy and immersion. The results showed that the immersion is the weakest dimension and, in the conclusion, we present suggestions for its improvement. Resumo. Este artigo descreve um jogo sério para o aprendizado introdutório de programação e sua experimentação com uma turma de 16 alunos. O jogo abrange os assuntos de sequenciamento de ações, variáveis e condicionais. A solução é desenvolvida com blocos gráficos, tal como no Scratch. O objetivo da experimentação foi identificar os pontos fracos do jogo em promover a diversão. O instrumento utilizado para aferir essa qualidade chama-se EGameFlow que permitiu medí-lo em seis dimensões: concentração, clareza dos objetivos, feedback, desafios, autonomia e imersão. Os resultados demonstraram que a imersão é a dimensão mais fraca e nas conclusões apresentamos sugestões de melhorias.
Cheminformatics and Organic Chemistry. Computer-Assisted Synthetic Analysis

The interest in the use of computers in synthetic organic chemistry has shown a considerable increase over the last decades, possibly reflected in the special ‘Computer Session’ at the 8th International IUPAC Conference on Organic Synthesis in Helsinki [1]. However, the impact of computerization has been less than in other disciplines of science, and certainly less than in other chemical disciplines. For example, molecular modeling is a technique that was developed around the same time and its use is widespread now, as is reflected, for instance, in Chapters 5 and 7 of this book. One might speculate on the reasons for this observation, but among them certainly the following are important.
A novel approach for immobilization of polyhexamethylene biguanide within silica capsules

Antibacterial agents have been in the spotlight over the past few years either due to their extensive applications or for the increasing concern with the spreading of biocide resistance. The encapsulation of large spectrum antibacterial agents, that are human safe, has been proposed as an alternative to overcome some of these problems but also to impart a controlled release of the encapsulated material. Polyhexamethylene biguanide (PHMB) is a bactericide polymer widely used in various applications, from industrial to household and everyday applications, with little to no documented bacterial resistance. In this work, the encapsulation/immobilization of antibacterial agent PHMB into silica capsules produced in a one-step emulsification process is reported for the first time. The synthesized capsules were characterized by Fourier transform infrared spectroscopy (FTIR), UV-Visible spectrophotometry, electron microscopies (SEM, STEM) and thermogravimetric analysis (TGA), confirming the presence of PHMB in the silica capsules. Furthermore, the incorporation of PHMB into the silica capsules led to significant changes in the textural properties, as revealed by nitrogen adsorption–desorption experiments. The biological performance of PHMB-loaded silica capsules was evaluated against a recombinant bioluminescent strain of Escherichia coli. Although after 60 min encapsulated PHMB has afforded the same bactericidal activity as an equivalent amount of free PHMB, the former demonstrated a delayed action consistent with a limited release of active compound from capsules, which may be advantageous in applications where a controlled release is required.
MANGO PULP (MANGIFERA INDICA L.) PRESERVED BY HURDLE TECHNOLOGY: PHYSICOCHEMICAL, MICROBIOLOGIC AND RHEOLOGIC CHARACTERIZATION

The quality of food can be adversely affected by physical, chemical, biochemical and microbiologic processes. Thus, hurdle technology was developed as a new concept that employs a combination of different preservation techniques to achieve multitarget, mild but reliable preservation effects. The aim of this work was to preserve mango pulp by hurdle technology as an alternative procedure to freezing process. The process of applying these hurdle parameters consisted of water activity depression stepped by the addition of 25% glucose syrup and sucrose with respect to pulp weight, adjustment of pH to pH 3 and incorporation of 0.1% potassium sorbate as a preservative. The physicochemical and microbiologic behaviors of the preserved product by hurdle technology were satisfactory compared with the control (frozen mango pulp), and the rheologic behaviors of the attained products were determined by the Herschel–Bulkley model for non-Newtonian fluids. PRACTICAL APPLICATIONS This article describes mango pulp preserved by combined methods, as well as its physicochemical, microbiologic and rheologic characterization. In general, hurdle technology of several foods has been studied extensively; nevertheless, a limited number of published papers about mango pulp preserved by this method are found in the literature. Thus, the experimental data reported in this paper may be important for the scientific community of food science and technology.
An investigation into the association and prediction of serious infection in patients on biologic therapies for psoriasis

of Presentations 96 British Association of Dermatologists Annual Meeting, 2016 (Oral presentation)  Yiu ZZ, Exton L, Jabbar-Lopez Z, Mohd Mustapa MF, Samarasekera E, Burden AD, Murphy R, Owen CM, Parslew R, Venning V, Ashcroft DM, Griffiths CEM, Smith C, Warren R. Risk of serious infections in patients with psoriasis on biological therapies: a systematic review and meta-analysis. Br J Dermatol 2016 Jul; 175, (Suppl.S1):12-13 32 International Conference on PharmacoEpidemiology & Therapeutic Risk Management, 2016 (Poster presentation)  Yiu ZZ, Exton L, Jabbar-Lopez Z, Mohd Mustapa MF, Samarasekera E, Burden AD, Murphy R, Owen CM, Parslew R, Venning V, Ashcroft DM, Griffiths CEM, Smith C, Warren R. Risk of serious infections in patients with psoriasis on biological therapies: a systematic review and meta-analysis. Pharmacoepidemiol Drug Saf. 2016;25 Suppl3:516 47 Annual European Society for Dermatological Research, 2017 (Oral presentation)  Yiu ZZ, Smith CH, Ormerod A, Ashcroft DM, Lunt M, Walton S, Murphy R, Reynolds N, Griffiths CE, Warren RB. Risk of serious infection associated with biologic therapies in psoriasis: A prospective cohort study from the British Association of Dermatologists Biologic Interventions Register (BADBIR). J Invest Dermatol 2017;137:10S(Suppl.2):S193 33 International Conference on PharmacoEpidemiology & Therapeutic Risk Management, 2017 (Spotlight Poster presentation)  Yiu ZZ, Smith CH, Ormerod A, Ashcroft DM, Lunt M, Walton S, Murphy R, Reynolds N, Griffiths CE, Warren RB. Examining the Risk of Serious Infection in Patients with Psoriasis on Biologic Therapies: A Prospective Cohort Study from the British Association of Dermatologists Biologic Interventions Register (BADBIR). Pharmacoepidemiology and Drug Safety 2017; 26(Suppl. 2):60
Infrared absorption in indium nitride

The room‐temperature optical absorption spectra of indium nitride films in the subband‐gap energy range 40 meV to 2.0 eV are surveyed. The major features are two broad absorption bands: a band‐edge tail with a threshold energy of about 1 eV and a broad peak centered at about 0.3 eV. Both are strongly sample dependent and are identified with crystal defects associated with the observed electrical compensation of the shallow donor impurity. All samples show optical excitation of the 50–60‐meV shallow donor seen in thermal excitation measurements, while some exhibit an absorption doublet, whose nature is not understood, around 0.15 eV.
Diffusion of oligomers from polydimethylsiloxane stamps in microcontact printing: Surface analysis and possible application

The present study investigates polydimethylsiloxane (PDMS) oligomer diffusion occurring when contacting PDMS rubber against another material. Several surface analysis techniques (ToF‐SIMS, XPS, contact angle measurement, AFM, SEM, interferential polarized microscopy: Sarfus) are used to characterize surfaces that have been in contact with noninked PDMS rubber stamps. While the effect of several parameters such as time of contact and ageing of prepatterned surfaces seem to give comprehensible effects on the oligomer deposition, other parameters such as the stamp's shape give paradoxical but reproducible results on the deposited quantity. The results provide us with a better understanding of the transfer and diffusion of PDMS oligomers on certain types of substrates (Al, SiO2). In addition to establishing a better control of the side effects in microcontact printing, this study suggests applications that take advantage of oligomer diffusion. In particular, the capability of using PDMS transfer on a metallic surface to protect selected areas from chemical etching is assessed. In this context, oligomers are no longer harmful contaminants but the actual ink needed for a soft‐lithographic process. Copyright © 2007 John Wiley & Sons, Ltd.
Binding of N-substituted pyrrole derivatives to HIV-1 gp41

Developing small molecule inhibitors of human immunodeficiency virus type 1 (HIV-1) fusion has attracted significant interest. Recently, Jiang have reported several natural and synthetic N-substituted pyrrole derivatives targeting gp41 that are experimentally shown to inhibit cell–cell fusion in the low micromolar range. In order to help gain insight on the binding mechanism, we carried out computational study to help identify possible binding modes and to characterize structures of binding complexes. Detailed gp41-molecule binding interactions and free energies of binding are obtained through molecular dynamics (MD) simulation and MM-PBSA calculation. Specific molecular interactions in the gp41-inhibitor complexes are identified. Current computational study complements the corresponding experimental investigation and provides theoretical understanding on the binding mechanism which is helpful for further refinement of small molecule inhibitors of gp41.
Femtosecond Z-scan measurement of GaN

Nonlinear refractive index n2 of GaN was measured for the below-band-gap ultraviolet (UV) wavelength region using Z-scan techniques with femtosecond UV pulses. A large nonlinear refractive index of −2.9±1.2×10−12 cm2/W was obtained at a wavelength of 368 nm. The distribution of n2 versus wavelength was found to be consistent with a model described by the quadratic Stark effect, which is the dominant factor contributed to the nonlinear refractive index near the band gap. Our experiments show that GaN is an excellent nonlinear material with large negative n2 in the UV region.
Ultrasonochemical-assisted fabrication and evaporation- induced self-assembly (EISA) of POSS-SiO2@Ag core/ABA triblock copolymer nanocomposite film

Poly(ethylene glycol)-octafunctionalized polyhedral oligomeric silsesquioxane (POSS) (Mn ¼ 5576.6 g/mol) alloying agent stabilized amphiphilic silica@silver metalloid nanocomposite blended with a triblock copolymer poly(p-dioxanone-co-caprolactone)-block-poly(ethylene oxide)-block-poly(p-dioxanone-co-caprolactone) (POSS-SiO2@Ag/PPDO-co-PCL-b-PEG-b-PPDO-co-PCL) has been synthesized in both water and in organic medium utilizing ultrasonochemical reaction. The POSS stabilized pre-made metalloid was successfully dispersed in amphiphilic PPDO-co-PCL-b-PEG-b-PPDOco-PCL (ABA) triblock copolymer matrix of molecular weight 45.9 3 10 4 g/mol. The mechanism of synthesis of high concentration of SiO2@Ag nanocomposite from TEOS/AgNO3 (in the presence of NH4OH as catalyst/ NaBH4 as reductant) nonmetal/metal precursors and the successful EISA of POSS-SiO2@Ag/ABA nanocomposite into films has been discussed. The successful synthesis of metalloid nanocomposite was morphologically accessed by field emission-scanning electron microscopy, transmission electron microscopy and atomic force microscopy. Surface plasmon resonance was ensured from UV–visible spectral analysis. Identity and the crystallinity of as prepared nanocomposite were studied by X-ray diffractometer. Structural and luminescence properties of the nanocomposite were examined by Fourier transform infrared spectroscopy and photoluminescence. Thermogravimetric analysis was carried out to study the thermal stability of the resulting hybrid nanocomposite. The resultant inorganic–organic nanocomposite can be easily suspended in water and would be useful in variety of applications. POLYM. COMPOS. , 31:1620–1627, 2010. a 2009 Society of Plastics Engineers
Effects of temperature and HCl flow on the SiGe growth kinetics in reduced pressure–chemical vapor deposition

Using a reduced pressure chemical vapor deposition cluster tool, we have studied at 20 Torr the growth kinetics of SiGe using a dichlorosilane+germane+hydrochloric acid chemistry. Adding HCl leads at 700 °C to a significant increase in the germanium content x of SiGe layers. Adopting a x2/(1−x)=n(F(GeH4)/F(SiH2Cl2)) dependence of x on the F(GeH4)/F(SiH2Cl2) mass flow ratio, this translates into an n value linearly increasing with the HCl mass flow from n=0.66 (no HCl) up to n=2.24 (F(HCl)/F(H2)=0.00625). The SiGe growth rate increases strongly with an increasing GeH4 flow. This is attributed to an increased hydrogen desorption caused by the presence of Ge atoms on the growing surface that frees nucleation sites for the incoming Ge and Si atoms. Meanwhile, adding HCl leads to a strong, linear reduction of the SiGe growth rate with the HCl mass flow. As expected, the Ge concentration decreases significantly as the growth temperature increases from 650 to 750 °C. The associated n parameter depends exponentia.
Self-assembly of monodispersed hierarchically porous Beta-SBA-15 with different morphologies and its hydro-upgrading performances for FCC gasoline

Micro-mesoporous Beta-SBA-15 materials with platelet, sphere, short-rod and long-rod morphologies were in situ synthesized and used as the catalyst supports for hydro-upgrading of FCC gasoline. The characterization results revealed that the Beta-SBA-15 composites possessed both SBA-15 and Beta structures. And the materials with different morphologies exhibited different Bronsted and Lewis acid sites and pore sizes due to their corresponding synthesis conditions. The platelet Beta-SBA-15 which possessed short mesochannels with a large pore diameter had high diffusion ability. The sphere Beta-SBA-15 with more mesopore cavities, large surface area and suitable acidity exhibited outstanding isomerization and aromatization abilities. The catalytic results confirmed that the platelet CoMo/ABS-PL exhibited a high hydrodesulfurization (HDS) conversion (97.6%) while the sphere CoMo/ABS-SP catalyst showed the superior research octane number (RON) preservation ability, which were better than those of CoMo/ABS-SR (short-rod) and CoMo/ABS-LR (long-rod) catalysts. The excellent hydrodesulfurization, isomerization and aromatization abilities of CoMo/ABS-PL and CoMo/ABS-SP were attributed to the special morphology, mesochannels and appropriate acidity properties of the catalysts. Thus, the as-synthesized platelet and sphere Beta-SBA-15 materials have potential application in FCC gasoline hydro-upgrading.
Gold nanoclusters on alkali halide surfaces : charging and tunneling

Kelvin probe force microscopy measurements of gold nanoclusters (0.04–1.5 ML) deposited on (001) surfaces of UHV-cleaved NaCl and KCl are presented. Groups of clusters exhibit a uniform bright contrast, which varies, however, from group to group. These phenomena are most likely due to charges in the clusters, which got charged from charges of the clean surface produced by the cleavage. The uniform contrast in cluster groups might be due to tunneling processes of charges between clusters. Measurements after a charge injection into a cluster show indeed a possible exchange of charges in cluster rows, which the authors evaluate with simple calculations.
Effects of Drying Temperature and Particle Size on Hydration Properties of Dietary Fiber Powder from Lime and Cabbage By-Products

The use of by-products from fruit and vegetable processing plants as sources of dietary fiber and bioactive agents is currently of interest, both from the waste management and from the production of value-added products points of view. This work aimed at studying the use of lime residues and outer leaves of white cabbage to produce dietary fiber powder, which included the study of the product pretreatment and preparation, drying, and grinding dried residues into powder. Dietary fiber content during each processing step was determined to calculate the loss of functionality of the products through the process. Hydration properties, i.e., water holding capacity (WHC) and swelling capacity (SWC), of the two residues were also determined after hot air drying at 60–80°C. The effect of particle size of dietary fiber powder, which was obtained by grinding dried residues, in the range of 63–450 μm, on the hydration properties was also evaluated and discussed.
The Tip-Induced Twisted Bilayer Graphene Superlattice on HOPG: Capillary Attraction Effect

We use the tip of the scanning tunneling microscope (STM) to manipulate single weakly bound nanometer-sized sheets on the the highly oriented pyrolytic graphite (HOPG) surface through artifically increasing the tip and sample interaction in humid environment. By this means it is possible to tear apart a graphite sheet againt a step and fold this part onto the HOPG surface and thus generate the gaphene superlattices with hexagonal symmetry. The tip and sample surface interactions, including the van der Waals force, eletrostatic force and capillary attraction force originating from the Laplace pressure due to the formation of a highly curved fluid meniscus connecting the tip and sample, are discussed in details to understand the fromation mechnism of graphen superlattice induced by the STM tip. Especially, the capillary force is the key role in manipulating the graphite surface sheet in the hunmidity condition. Our approach may provides a simple and feasible route to prepare the controllable superlattices and graphene nanoribbons but also replenish and find down the theory of generation of graphene superlattice on HOPG surface by the tip.