Miracle-dz/UniFAR-FTUs huggingface dataset:
Neutron diffraction studies of ices III and IX on under‐pressure and recovered samples

Detailed structural studies using powder neutron diffraction have been carried out on ices III and IX on both under‐pressure and recovered samples. The incomplete hydrogen ordering in recovered ice IX first observed by La Placa et al. is confirmed, and our studies suggest similar orderings for the under‐pressure and recovered phases. Sample history was observed to influence the lattice constants of ice IX, an effect which could relate to hydrogen ordering. There is an indication that ice III is not fully disordered, a conclusion which would be consistent with independent thermodynamic measurements.
Hydrothermal Carbonization of Abundant Renewable Natural Organic Chemicals for High‐Performance Supercapacitor Electrodes

This is the peer reviewed version of the following article: Wei, L. , Sevilla, M. , Fuertes, A. B. , Mokaya, R. and Yushin, G. (2011), Hydrothermal Carbonization of Abundant Renewable Natural Organic Chemicals for High‐Performance Supercapacitor Electrodes. Adv. Energy Mater. , 1: 356-361. doi:10.1002/aenm.201100019, which has been published in final form athttps://doi.org/10.1002/aenm.201100019 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions
Identification and characterization of Tdd-1 and related retrotransposons in Dictyostelium.

Previous studies in D ictyostelium discoideum on the transposable element Tdd1, have identified two transcription units of opposite polarity. One is a major, developmentally regulated 4.5 kb transcript believed to encode proteins involved in the retrotransposition of this element, and the other, 1.4 kb in size, is a heat-shock inducible RNA. Based on the sequence of the 4.5 kb transcript and the encoded amino acid sequence, it has been proposed that Tdd-1 is a retrotransposon. This implies that the 4.5 kb mRNA is copied by reverse transcriptase, resulting in DNA copies that insert into new sites. The purpose of this study was to identify similar retrotransposons in two other Dictyostelium strains, D. discoideum V-12 and D. mucoroides DM-7, and to estimate retrotransposon copy number. To identify the Tdd-1 gene in D. discoideum strain NC-4, polymerase chain reaction (PCR) primers were designed using the published nucleotide sequence in the known highly conserved amino acid regions of reverse transcriptase. The product of this amplification was a 370-bp fragment, which was then cloned. The identity of the fragment as part of Tdd-1 was confirmed by restriction mapping and DNA sequencing. To estimate gene copy number, Southern blots were analyzed using a probe made from the cloned fragment. In all Southern blot analysis NC-4 had the highest copy number, followed by D. discoideum V-12 and D. mucoroides DM-7, respectively. Although the band patterns on Southern blots were not reproducible, D, discoideum NC-4 always had more bands than D. discoideum V-12, which had more bands than D. mucoroides DM-7. This was consistant with PCR results where NC-4 always yielded the greatest concentration of amplified product of the expected size. A probe was used to identify clones with complementary sequences to the Tdd-1 fragment in a genomic library of D. mucoroides. Digoxigenin (dig)-labeling of the cloned probe was successfully accomplished by employing the PCR. Identification of genomic clones from the lambda library was accomplished using these dig-labeled probes.
Pseudo-Merohedral Twinning: The Treatment of Overlapped Data

Expressions which enable data to be `corrected' for twinning are examined. If the volume ratio of the twin individuals is known, structure factors may be calculated and used in the normal way. Particular care must, however, be taken with weighting. For least-squares refinement or for comparing observed and calculated intensities, overlapped data can be used directly in the normal Kennicott procedure which initially requires a knowledge of the volume ratio, but can refine it. Alternatively the data can be modified in such a way that calculations are independent of the volume ratio. All three methods have been successfully applied to overlapped data from Para Red (1-p-nitrobenzeneazo-2-naphthol).
Stereoselective Interaction between Isotactic and Optically Active Poly(lactic acid) and Phenyl‐Substituted Poly(lactic acid)

Isotactic and optically active poly(D-lactic acid) (PDLA) and phenyl-substituted poly(lactic acid)s (Ph-PLAs), i.e., poly(D-phenyllactic acid) (Ph-PDLA) and poly(L-phenyllactic acid) (Ph-PLLA), were synthesized and stereospecific interactions between the synthesized polymers were investigated by their thermal properties and crystallization behavior using differential scanning calorimetry (DSC). The DSC measurements indicated that PDLA is miscible with Ph-PLAs and that the attractive interaction between PDLA and L-configured Ph-PLA is higher than that between PDLA and D-configured Ph-PDLA. In other words, the latter result means that poly(lactic acid) (PLA) has a higher stereoselective attractive interaction with Ph-PLA with the reverse configuration than with Ph-PLA of the same configuration. These results strongly suggest that PLA-based materials with a wide variety of physical properties and biodegradability can be fabricated by blending them with substituted PLAs with the reverse and same configurations.
CFD Modeling and Validation of Bubble Properties for a Bubbling Fluidized Bed

Simulation using Computational Fluid Dynamics (CFD, FLUENT 6.0.20) and experiments were conducted on a scaled-down cold flow model of a gas−solid fluidized bed reactor used for the production of polyethylene. Using a Eulerian−Eulerian multiphase model based on the two-phase model of Anderson and Jackson (Ind. Eng. Chem. Fundam. 1967, 6, 527−538) and Jackson (Chem. Eng. Sci. 1997, 52, 2457−2469; The Dynamics of Fluidized Bed Particles; Cambridge University Press: New York, 2000) simulations were conducted to determine the effect of several parameters; time step, differencing scheme, frictional stress, and closing equations on the bubble properties (predominantly bubble diameter). Once the model flexibility was accessed, the next step was to compare these result with those from experiments conducted using X-ray fluoroscopy. X-ray fluoroscopy was used to create a statistically significant data set. Preliminary experiments comparing the bubble diameter and axial bubble velocity were conducted using glass bea.
Analysis of critical quality attributes in monoclonal antibodies for upstream process development

In process development, there is an increasing demand to screen and select cell lines based on a more detailed understanding of the manufacturability and product quality of the candidate molecules. There is also an increasing need to have this detailed understanding available earlier in the process, in order to make better informed decisions as early as possible. One product quality attribute of interest in industry has been the aggregation of monoclonal antibodies (mAb). Thus, this thesis describes the development of an analytical assay to measure monoclonal antibody aggregates using three approaches. The first approach utilised two types of fluorescent dyes: hydrophobic dyes (Bis-ANS and SYPRO Orange) and molecular rotors (Thioflavin T and ProteoStat). The fluorescent dyes measured aggregates on purified mAb down to 5% mAb aggregates, but they were found not to be specific to mAb aggregates in cell culture medium. A second approach used an affinity peptide (shown to be specific to mAb aggregates) conjugated to molecular rotors (Thioflavin T and CCVJ), bright dyes (Tide Fluor 2 and Fluorescein) and biotin for detection. However, the conjugates did not provide enhanced specificity towards mAb aggregates compared to the dyes on their own. Hence, further investigation would be needed to understand the binding site and mechanism of the affinity peptide. In the third approach, a fluorescence resonance energy transfer (FRET) assay was designed. Experimental evidence showed weak energy transfer was due to aggregated mAbs placing the donor and acceptor outside the distance required to achieve FRET. Energy transfer improved when distances were reduced by using smaller proteins (lectin (38 kDa) and dAb (25 kDa)). The FRET assay was able to quantify 5-30% lectin aggregates (R2>0.9) in both purified and CHO media/host cell protein background. Overall, this thesis showed the strengths and weaknesses of using fluorescent dyes in different formats to measure protein aggregates. Although further work is needed for both the FRET and affinity peptide assay, the thesis has explored some of the challenges of using FRET with proteins, donor and acceptor free in solution, which could be applied in designing and understanding other FRET assays. As well as highlighting the next steps required to fully develop and understand the labelled-affinity peptide assay system.
Chemical and biological characterization of particulate-, semivolatile-, and gas-phase-associated compounds in diluted heavy-duty diesel exhausts: a comparison of three different semivolatile-phase samplers

Exhaust emission from a heavy-duty diesel vehicle during transient driving conditions have been characterized chemically and tested for mutagenicity. Both the particulate phase and the semivolatile phase were investigated chemically and by the Ames test. Three different sampling techniques, i.e., cryocondensation and two adsorbents XAD-2 and polyurethane foam (PUF), were used for collection of the semivolatile phase together with a particulate filter situated upstream. The cryogenic technique was the least efficient type and the PUF technique gave the highest recovery of polycyclic aromatic hydrocarbons (PAH) and mutagenic activity. The amount of PAH, mainly three-ringed PAH, emitted in the semivolatile phase was approximately 3 time higher than that emitted in the particulate phase. The contribution of the semivolatile phase to the total mutagenicity was approximately 20% in strain TA100 {plus minus} S9, 10% in strain TA98-S9, and 37% in strain TA98 + S9. The results thus show the importance of both particulate- and semivolatile-phase-associated compounds when possible health effects from diesel engine exhausts are being considered.
Demixing in liquids: approaches based on simple equations of state

The demixing transition in partially miscible liquid mixtures is investigated within the framework of the simple van der Waals (vdW)-type equations of state (EOS) approaches. Two approximations for the excluded volume free energy have been considered. One is a modified vdW expression (denoted as vdW here). The other is the well known Mansoori–Carnahan–Starling–Leland (MCSL) excess free energy for hard sphere fluid mixtures (MCSL). In order to adopt an universal representation, we suggest to rescale the physical quantities such as the temperature, pressure and density by the critical parameters of the liquid–vapour (L–V) transition of the monodisperse fluid. We compare phase diagrams from the two theories and the theoretical predictions with available simulation results of binary Lennard–Jones mixtures. For the systems studied, the two theoretical approaches give qualitatively similar L–V and liquid–liquid (L–L) phase diagrams. The MCSL EOS is able to predict in a semi-quantitative way the L–L phase diagram.
Digital Simulation of Two-Dimensional Mass Transfer Problems in Electrochemistry Using the Extrapolation Method

In this article we report the application of the extrapolation method to electrochemical problems involving two-dimensional mass transfer. The extrapolation method is based on a combination of fully implicit difference schemes and was previously successfully used in solving electrochemical processes including linear diffusion. The diffusion equation to a microband electrode under diffusion controlled conditions is solved by the extrapolation method and the alternating implicit direction technique. The results are compared. Both finite difference methods have the same order of accuracy but the extrapolation technique has a higher order of stability making it preferable for stiff relaxation problems and for an accurate simulation of short time behavior.
Preparative Separation of a Minor Active Chromone from Aloe vera Leaves by CCC

Abstract HSCCC was applied successively in the preparative separation of a minor active chromone from an extract of Aloe vera leaves by combination with other traditional pretreatment, extraction, and partition methods. The chromone was finally identified as 8‐C‐β‐D‐(2′‐O‐(E)‐cinnamoyl) glycopyranosyl‐2‐(2‐hydroxy) propyl‐7‐methoxy‐5‐methyl‐chromone by FAB‐MS, 1H NMR, and 13C NMR. Both of the solvent systems composed of the normal and reversed phase systems, such as CH2Cl2‐MeOH‐H2O (5∶4∶2, v/v/v) and hexane‐ethyl acetate‐methanol‐water (1∶5∶1∶5, v/v/v/v), can be used for the preparative separation of the target chromone compound. The later solvent system was superior regarding sample loading capacity, environmental concerns (no chlorinated solvent), and peak resolution.
Molecular Nanotube Aggregates of β- and γ-Cyclodextrins Linked by Diphenylhexatrienes

Linked by strings of diphenylhexatriene (DPH) molecules, β- and γ-cyclodextrins (CDs) can form nanotube aggregates that contain as many as ∼20 βCDs (20 nanometers long) or ∼20 to 35 γCDs (20 to 35 nanometers long). Nanotube formation was indicated in solution, by fluorescence anisotropy and light scattering results, and on graphite surfaces, by scanning tunneling microscopy. Tubes were not observed for the smaller αCDs. Molecular modeling shows that CD cavity size and the rodlike DPH structure are key factors in nanotube formation. Spectra generated by proton nuclear magnetic resonance indicate the inclusion of DPH in the interior of the CDs and formation of nanotubes in βCDs and γCDs only. The photophysical properties of DPH are affected by its arrangement into a one-dimensional array within the CD nanotube, possibly because of exciton formation.
An Association between Chronic Khat Chewing and the Development of Type 2 Diabetes

Hypothesis: Chronic khatchewing might be one of main risky factors which causing or play a main role in the appearance of diabetes mellitus (type 2) among khat chewers for long period of administration. Aims: the main target from the present investigation was to study the relationship between some people`s habit such as khat chewing in some Arabic countries and the appearance of diabetes mellitus disease (DM -type 2) chewing khat for long time. Methods and Subjects: Three hundred ninety two patients (224 men, 168 women) where entered into a prospective controlled study. Patients where divided into two groups: G1 (=205) chronic khat chewers, G2 (= 187) non-khat chewers. Medical history, clinical examination, and investigations were performed and recorded on all subjects. Fasting plasma glucose was used to diagnose diabetes employing American Diabetes Association criteria. Results: Diabetes mellitus was found in 65 (31.7%) khat chewers compared to 20 (10.7%) in non-chewer subjects. The Pvalue is 0.000 which indicates that the two groups are significantly different. The odds of exposure (diabetics) in cases are 0.46 and that in the control cases is 0.12, yielding that the odds ratio is 3.88. khat chewing increases the odds of having diabetic disease by 3.88 times among this population. Almost 100% of these diabetes cases were type 2 diabetes. Conclusions: The results of this study have shown for the first time that there is an association between chronic khat chewing and the development of type II diabetes. The abuse in Pesticides application on khat trees, the sedentary lifestyle and smoking might be an important risk factors in the development of type 2 diabetes among khat chewers. Further studies are needed. [Ahmed M. Al-Hadrani, Abdulrahman Hummadi, Mohammed A. Al-Hoot. An Association between Chronic Khat Chewing and the Development of Type 2 Diabetes. Life Sci J 2018;15(1):56-59]. ISSN: 1097-8135 (Print) / ISSN: 2372-613X (Online). http://www.lifesciencesite. com. 10. doi:10.7537/marslsj150118.10.
THERMAL CHARACTERIZATIONS OF WOOD FLOUR/STARCH CELLULOSE ACETATE COMPOUNDS

Thermogravity analysis (TGA) and differential scanning calorimetric (DSC) analysis, as well as dynamic thermal analysis (DMA), were carried out to study the interfacial interaction between wood flour (WF) and starch/cellulose acetate (SCA) blend. It was found that the main components in the compounds, namely, starch, cellulose, and cellulose acetate, started to decompose at around 330°C, a characteristic temperature for breaking glycoside-linked glucose units. Complexation of lignin in WF with amylose in SCA occurred during compounding, which gave rise to new crystallites that have a melting point of around 160°C. Hydrogen bonding is believed to play a key role in the crystallization. With increasing WF content, both the glass transition temperature and softening temperature increase as a result of the restricted molecular chain mobility imposed by rigid cellulose filaments. In addition, the DMA data revealed that amylose can occur as linkages in the crystallites. All these observations indicated that the interfacial adhesion between SCA and WF is relatively strong, even in absence of a coupling agent.
Structural analysis of dilute bismide alloys by means of high resolution scanning transmission electron microscopy

The importance of dilute bismide III/V semiconductors increases and their physical properties open up a wide range for applications. Therefore, high quality layers are required, what is difficult to achieve, as these alloys are highly metastable and phase separation can occur. We use HAADF (high angle annular dark field) imaging in aberration-corrected STEM (scanning transmission electron microscopy) to quantify the Bi distribution in MOVPE (metal organic vapor phase epitaxy) grown material at large length scales as well as down to the nanoscale. This is done for different Bi fractions in the solid, which are achieved by changing the MOVPE growth conditions. The composition of the Ga(AsBi) was determined by comparing frozen lattice annular dark field simulations of different Ga(AsBi) supercells with the experimental HAADF STEM images. The derived compositions are in quantitative agreement with results of HR-XRD (high resolution X-ray diffraction) and SIMS (secondary ion mass spectroscopy) of the same samples. We furthermore show a homogeneous Bi distribution for the investigated samples, which contain up to 5% Bi. By separating the group III intensities from the group V intensities in high resolution HAADF STEM images, we can investigate the group V intensity distribution only. Moreover from the statistical evaluation, we conclude that the Bi is distributed homogeneously across the group V lattice positions, confirming the excellent structural quality of the layers. This 1 Reprinted from Journal of Crystal Growth 433 (2016) 89-96, Copyright 2015, with permission from Elsevier.
Dehydroxylation sequences of gibbsite and boehmite: study of differences between soak and flash calcination and of particle-size effects

The thermal transformation sequences of boehmite (γ-AlOOH) and two grades of gibbsite [γ-Al(OH)3] upon soak and flash calcination are reported. The techniques used were X-ray diffraction (XRD), differential thermal analysis (DTA), Fourier-transform IR (FTIR) and 27Al magic-angle spinning (MAS) NMR spectroscopies. Boehmite undergoes the dehydroxylation sequence boehmite, γ, δ, θ, α-Al2O3 under both soak and flash calcination. The dehydroxylation sequence of gibbsite, however, depends on the calcination method and the particle size of the feed material. Soak calcination of a fine gibbsite (ca. 0.5 µm) gave the dehydroxylation sequence gibbsite, χ, κ, α-Al2O3; with flash calcination the sequence gibbsite, χ, γ, δ, θ, α-Al2O3 was observed. Soak calcination of coarse gibbsite (ca. 14 µm) gave both the dehydroxylation pathways (a): gibbsite, boehmite, γ, δ, θ, α-Al2O3 and (b): gibbsite, χ, κ, α-Al2O3, and pathway (a) was predominant. Flash-calcined coarse gibbsite experiences a crossover between these routes (χ–γ) without formation of κ-Al2O3. Flash calcines of gibbsite undergo this χ–γ phase change at ca. 800°C.
A geometric approach to steady flow reactors: the attainable region and optimization in concentration space

Probleme du choix optimal du systeme de reacteurs en ecoulement permanent pour une serie de reactions ayant chacune une cinetique donnee. On s'interesse aux systemes isothermes sans changement de volume sur la reaction et le melange. On ne peut pas combiner ensemble les reacteurs parfaitement agites, les reacteurs piston ou les reacteurs a recyclage pour etendre la region accessible. On examine plusieurs exemples a deux dimensions
Reaction of bromine with phenyl-substituted tertiary alcohols

The reaction between bromine and 1,1-diphenylalkan-1-ols is shown to proceed by dehydration to an alkene, followed in aqueous acetic acid by formation of a bromohydrin which may then rearrange to a ketone. A number of new bromohydrins and bromoalkenes have been prepared.
The liming effect of five organic manures when incubated with an acid soil

A laboratory incubation experiment of 6 months duration was carried out to investigate the liming effects of five organic manures (poultry, pig, and cattle manure, soybean residues, and sewage sludge) when added to an acid soil at a rate of 10 mg g(-1). Soils were sampled after 1, 7, 13, 19, and 25 weeks of incubation. For the animal manures and sewage sludge, soil pH was highest after 1 week incubation and it declined thereafter. However, for soybean residues, pH increased over the first 7 weeks of incubation after which it declined. The decreases in pH were accompanied by accumulation of NO3-N in the soil. The addition of organic residues to the soil resulted in decreases in the concentrations of exchangeable Al and in both total (Al-t) and monomeric (Al-mono) Al present in the soil solution. The effect was most marked for poultry manure, least marked for cattle manure, and more evident after 7 than 25 weeks incubation. Concentrations of soluble C in the soil solution were elevated in manure-amencled soils. Manure additions resulted in a decrease in the percentage of Al-t present in solution as Al-mono, and this was attributed to complexation of Al by soluble organic matter originating from the manures. It was concluded that organic wastes can act as liming materials when added to acid soils and that the resulting increase in pH and decrease in Almono concentrations might provide a window of opportunity for establishment and early growth of crop plants.
Insights into cardiovascular side-effects of modern anticancer therapeutics

Purpose of review Modern anticancer therapeutics can be associated with significant cardiovascular side-effects. Detection, risk assessment, and treatment of these unwanted effects are an important task for treating physicians. The purpose of this review is to focus on approved novel cancer therapeutics and discuss the most important cardiovascular side-effects, prognosis, and potential treatment. We will contrast these effects to those of conventional cardiotoxic chemotherapeutics. Recent findings Modern anticancer therapeutics can cause cardiovascular ischemia, arrhythmias, cardiac dysfunction, heart failure, and arterial hypertension. Anti-HER2 drugs, or more specifically trastuzumab, can induce cardiac dysfunction and heart failure. Newer data show that these effects occur predominantly during treatment and patients who experience the side-effects often have a good cardiovascular prognosis. Antiangiogenic agents can induce arterial hypertension, arterial and venous thromboembolism, and less frequently QTc prolongation. Recent findings indicate that a high rate of patients treated with antivascular endothelial growth factor drugs develop arterial hypertension and may experience related complications. Preventive strategies or optimal treatment have been tested but controlled studies are missing. Summary Cardiovascular side-effects of modern anticancer drugs can be a serious problem and need careful attention, prevention, or treatment.