Miracle-dz/UniFAR-FTUs huggingface dataset:
The Mechanism of Action of Sugar Acetals as Nucleating Agents for Polypropylene

We studied the nucleation of polypropylene via experimental measurements and molecular modeling, and we propose that sugar acetal nucleators stabilize the helical form of polypropylene at the molecular level. Through FTIR techniques, we established that the nucleators dibenzylidene sorbitol (DBS) and trinaphthylidene sorbitol are chemically stable in molten polypropylene. Using solid-state NMR, we determined that DBS is dispersed to particles 32 A in diameter. These particles are three orders of magnitude smaller than the 1-10-μm size expected in the literature. DSC was employed to evaluate the nucleating ability of our nucleators. Through molecular modeling, we demonstrated that nucleating ability can be correlated with van der Waals attractions of the individual nucleator molecules with the helical form of polypropylene
Effect of three-body interactions on third virial coefficients of rare gases

Third virial coefficients of neon, argon, krypton, and xenon have been calculated using the reliable XC and HFB pair potentials and three-body dispersion energies. Comparison between calculated and selected experimental values shows that the agreement is within the experimental error. The influence of three-body charge-overlap effects and exchange energies on the third virial coefficients is discussed.
The Application of a New Association Equation of State (AEOS) for Prediction of Asphaltenes and Resins Deposition During CO2 Gas Injection

Abstract Asphaltene deposition is a serious problem that can cause fouling in the reservoir, well, pipeline, and the oil production and processing facilities. An association equation of state (AEOS) is one of the most useful models used to predict asphaltene phase behavior and asphaltene deposition conditions. For an AEOS, it is assumed that the total compressibility factor consists of physical and chemical parts. The authors apply the conventional form of compressibility factor developed by G. Soave (1972) to the physical compressibility factor. However, for the chemical compressibility factor a new form is proposed. The total compressibility factor obtained is then used to calculate the asphaltene and resin deposits. The amounts of deposited asphaltenes calculated through the proposed model along with the experimental results are used to calculate resin deposit. A comparison with the experimental results shows that the new proposed model can be used to predict the amounts of deposited resins and asphaltenes within an acceptable range of accuracy.
Negative Xylem Pressures in Plants: A Test of the Balancing Pressure Technique

Xylem tension was experimentally imposed by centrifugal force to assess the stability of negative pressures within the xylem and the estimation of those pressures with a pressure chamber. Balancing pressure measurements of leaves attached to a spinning branch at the axis of rotation closely agreed with tensions calculated from the rotational velocity. This agreement demonstrates that the xylem is capable of sustaining large negative pressures and directly validates the balancing pressure technique.
NMR Spectroscopic and Molecular Modelling Studies on Cyclodextrin–Dipeptide Inclusion Complexes

Cyclodextrins (CDs) are often used to separate the enantiomers of chiral drugs by HPLC, GC, and capillary electrophoresis (CE). For dipeptides containing one aromatic amino acid, a reversal of the migration order is observed in CE upon increasing the pH value of the background electrolyte from 2.5 to 3.5. In order to understand the mechanism of chiral recognition of this phenomenon, NMR experiments, namely complexation-induced chemical shifts (CICS) and ROESY, were performed. Comparing the CICSs obtained for the pairs Diac-β-CD/Ala-Phe and HDAS-β-CD/Ala-Phe and Diac-β-CD/Ala-Tyr and HDAS-β-CD/Ala-Tyr revealed very small changes, thereby indicating a rather weak interaction of the respective guest molecules with their host. The CICS for β-CD and HS-β-CD confirmed an inclusion of the aromatic moiety into the CD cavity. It is shown that, at pH 2.5, the D,D-enantiomer of Ala-Tyr immerses deeper into the cavity of β-cyclodextrin than the L,L-enantiomer, and this was subsequently confirmed by molecular dynamics simulations. Furthermore, at pH 3.5 the immersion is shallower, as shown by the 1H and ROESY NMR findings and confirmed by the molecular dynamics simulations. The immersion depths of the dipeptides were calculated by defining a plane in the cavity to gain information about the different behaviour of the studied chemical species. The employed procedure is easily generalised to other host-guest complexes and is expected to improve data evaluation in other cases, too. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
Influence of enhanced patient education on the patients' knowledge and awareness of peripherally inserted central catheter

Objective To explore the usefulness of enhanced patient education in increasing the patients' knowledge and awareness of peripherally inserted central catheter (PICC) protection.Methods Totally 200 patients with PICC in Neijiang First People's Hospital from June 2009 to June 2012 were divided into control group (odd numbers,conventional patient education,n =100) and observation group (even numbers,enhanced patient education,n =100) according to their admission numbers.The patients' knowledge and awareness of PICC protection were analyzed after treatment,and the incidences of adverse events and catheter indwelling time were also compared between these two groups.Results Compared with the control group,the observation group had significantly higher PICC protection knowledge rate (91％ vs.78％,P =0.001),awarehess rate (95％ vs.80％,P=0.011),lower incidence of adverse events (1％ vs.5％,P =0.034),and longer PICC indwelling time [(125.8 ± 10.6) d vs.(106.7 ±8.2) d,P =0.026]. Conclusion Enhanced patient education can effectively enhance the patients' knowledge and awareness of PICC protection. Key words: Enhanced patient education; knowledge of PICC protection; Awareness of PICC protection
A review of milk fouling on heat exchanger surfaces

Abstract Formation of deposits on heat exchanger surfaces during operation rapidly increases the thermal resistance and reduces the operating service life. Product quality is deteriorated by fouling, which causes reduction of proper heating. The chemistry of fouling from milk fluids is qualitatively understood, and mathematical models for fouling at low temperatures exist, but the behavior of systems at ultrahigh temperature processing is still not clearly understood. The effect of whey protein fouling on heat transfer performance and pressure drop in heat exchangers was investigated by many researchers in diversified fields. Among them, adding additives, electromagnetic means, treating of heat exchanger surfaces and changing of heat exchanger configurations are notable. The present review highlighted information about previous work on fouling, parameters influencing fouling and its mitigation approach.
Theory for the Plasticity of Glassy Polymers

We present a theory for how a shear stress alone can induce structural changes in a glassy polymer to break up the rigidity of the glass and allow flow. We consider a molecular model in which the shear‐stress field is introduced as a bias on the rotational conformation of backbone bonds. It is argued that the fraction of flexed bonds is transiently increased from that in the glass and that this, additionally causing a volume increase, produces a polymer structure resembling the liquid at some temperature above the glass transition. Using these considerations along with several well‐known empirical relations, we have calculated the plastic properties of polystyrene and polymethyl methacrylate. These calculated properties correspond reasonable well with the cold‐drawing data available.
Mechanism And Kinetics Of Silylation Of Resist Layers From The Gas Phase

The silylation from the gas phase of photoresists based on diazoquinone and novolac or polyvinylphenol, which can be used in dry developable systems has been investigated. It is shown that the phenolic hydroxyl groups are almost completely silylated. The kinetics of the reaction have been followed by gravimetry, IR spectroscopy and Rutherford backscattering spectrometry. During the reaction a completely silylated, swollen layer is formed with a sharp front separating it from the unreacted resin. The rate controlling processes are the relaxation of the polymer and the diffusion of the reagent. When the relaxation is slow with respect to diffusion, linear reaction kinetics as in Case II diffusion are observed. When the relaxation is fast the reaction proceeds with the square root of time. The increase of the reaction rate with UV exposure of the resist is attributed to an increase in the relaxation rate of the resist. A model explains the higher photoselectivity of the reaction at elevated temperatures. Results with a number of model resists indicate that some diazoquinones can act as physical crosslinks between polymer chains via the formation of hydrogen bonds whereas the corresponding indenecarboxylic acids cannot. Due to the high content of silicon after the treatment these resists become highly etch-resistant towards oxygen plasmas.
Kinetics and Equilibria of the Formation and Reduction of the Disulfide Bonds in Arginine-Vasopressin and Oxytocin by Thiol/Disulfide Interchange with Glutathione and Cysteine

Rate and equilibrium constants are reported for reduction of the disulfide bonds in the neurohypophyseal peptide hormones oxytocin (OT) and arginine-vasopressin (AVP) by thiol/disulfide interchange with glutathione (GSH) and cysteine (CySH) and for formation of the disulfide bonds by thiol/disulfide interchange with oxidized glutathione (GSSG) and cystine (CySSCy). The reactions take place in two steps. In the first step of the reduction reactions, AVP and OT react with GSH and CySH to form peptide-GSH and peptide-CySH mixed disulfides, which in turn react with another molecule of GSH or CySH to give the reduced dithiol form of the peptide and GSSG or CySSCy. Analysis of the forward and reverse rate constants indicates that which step is rate determining depends on the concentration of GSH or CySH. At physiological concentrations of GSH and CySH, intramolecular thiol/disulfide interchange in the mixed disulfides to reform the native disulfide bonds is faster than reaction with another molecule of GSH or CySH, even though intramolecular thiol/disulfide interchange involves closure of 20-membered rings. Rate constants for reaction of GSH and CySH with the disulfide bonds of AVP and OT are 1-2 orders of magnitude larger than for reaction with disulfide bonds formed by two cysteine-containing peptides, which suggests that the disulfide bonds in the neurohypophyseal peptide hormones are strained. Equilibrium constants are also reported for reaction of GSH with the hexapeptide analogs of AVP and OT, pressinoic acid (PA), and tocinoic acid (TA). A reduction potential of -0.216 V was calculated for the disulfide bonds of OT and TA from the thiol/disulfide interchange equilibrium constants. Reduction potentials of -0.229 V and -0.227 V were calculated for the disulfide bonds in AVP and PA, respectively. The similarity of the reduction potentials for OT and TA and for AVP and PA indicates that the acylcic tripeptide tails of OT and AVP have little affect on the redox properties of their disulfides bonds
Metal Extraction by Sulfur‐Containing Symmetrically‐Substituted Bisphosphonic Acids. Part I. P,P′‐di(2‐ethylhexyl) Methylenebisthio‐Phosphonic Acid

Abstract P,P′‐dialkyl methylenebisphosphonic acids are powerful metal extraction reagents exhibiting strong affinity for a variety of metal ions, especially lanthanides and actinides. While the affinity of gem‐bisphosphonic acids is generally high for most metal ions because of their relative high acidity and ability to form six‐member chelate rings, the selectivity often is low. Thus, a strategy of incorporating soft‐donor atoms such as sulfur into gem‐bisphosphonic acids has been adopted to obtain enhanced metal selectivity while retaining high extraction efficiency. To this end a new class of sulfur‐containing gem‐bisphosphonic acid solvent extraction reagents was designed, synthesized, and evaluated for heavy element separations. Specifically, the novel sulfur‐containing P,P′‐di(2‐ethylhexyl) methylenebisthiophosphonic acid, H2DEH[MBTP], was synthesized, characterized and its aggregation, metal extraction and acid‐base behavior assessed. Vapor phase osmometry measurements indicate that H2DEH[MBTP] is less aggregated than its P,P′‐di(2‐ethylhexyl) methylenebisphosphonic acid analogue, H2DEH[MBP], existing in toluene primarily as an equilibrium mixture of monomer and dimer in the concentration range studied. The acid dependency data for the extraction of Am3+ and Eu3+ from aqueous perchlorate solutions by H2DEH[MBTP] in o‐xylene exhibit slopes close to −3 at low acidity, consistent with extraction of a trivalent metal ion. The extractant dependency data exhibit pH dependent slopes, suggesting different stoichiometry of metal extraction under different acidities. The submitted manuscript has been created by the University of Chicago as Operator of Argonne National Laboratory (“Argonne”) under Contract No. W‐31‐109‐ENG‐38 with the U.S. Department of Energy. The U.S. Government retains for itself, and others acting on its behalf, a paid‐up, nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government.
Anaerobic co‐digestion of cow manure and barley: Effect of cow manure to barley ratio on methane production and digestion stability

Anaerobic co‐digestion of cow manure (CM) and barley (Hordeum vulgare, HV) was evaluated in terms of biochemical methane potentials with respect to five different CM to HV mixing ratios of 1:0, 2:1, 1:1, 1:2, and 0:1 based on volatile solids (VS) contents. Bacterial community composition of the seed sludge was examined using 454 pyrosequencing of 16S rRNA gene sequences. Based on the taxonomic classification, major bacterial phyla belonged to the Firmicutes (42%) and Bacteroidetes (22%). Co‐digestion of CM and barley was superior at all mixing ratios when compared with the digestion of CM alone. The digestion systems failed at the ratio of 0:1, and there was no methane production. The presence of barley caused high acidification, but there was no volatile fatty acids accumulation at the end of the digestion. Highest specific methane productions were obtained at CM to HV mixing ratios of 2:1 and 1:1 as 216 CH4/g VS and 230 CH4/g VS, respectively. Because of the highest specific methane production, the optimal CM to HV mixing ratio was found to be 1:1 in this study. © 2015 American Institute of Chemical Engineers Environ Prog, 35: 589–595, 2016
Crystal structure of bis(2,6-diaminopyridinum) tetrachloropalladate(II), (C5H8N3)2 · PdCl4

C 10 H 16 Cl 4 N 6 Pd, triclinic, P1 (No. 2), a = 6.900(3) A, b = 7.898(3) A, c = 8.025(3) A, α = 103.30(1)°, β = 104.07(1)°, γ = 92.42(1)°, V = 410.6 A 3 , Z = 1, R gt (F) = 0.060, wR ref (F 2 ) = 0.152, T = 110K.
Soil Phosphorus Tests for Flooded Rice Grown in Contrasting Soils and Cropping History

Soil phosphorus (P) tests for flooded rice (Oryza sativa L.) generally present uncertainties for estimating P availability. Bray 1, 1% citric acid, Mehlich 3, Olsen extractants (dry samples), and Bray 1 extractant after 3 days (BI3) and 7 days (BI7) of anaerobic incubations were evaluated to estimate P availability for rice in 43 Uruguayan soils. Field trials were conduced at each site (0, 13, 26, and 39 kg P applied ha−1). Relative yield and absolute and relative yield increases were determined. Extracted P was variable for the different tests. For silty soils, P availability was better estimated by citric acid, Mehlich 3, and Bray 1, with similar soil P critical concentrations (6−8 mg P kg−1). The BI3 and BI7 tests showed greater soil P critical concentration but poorer correlations with yield indexes. This study contributes to the scientific basis of P fertilization for flooded rice, promoting more effective fertilizer use and minimizing environmental P losses.
Central nervous system manifestations in COVID‐19 patients: A systematic review and meta‐analysis

At the end of December 2019, a novel respiratory infection, initially reported in China, known as COVID‐19 initially reported in China, and later known as COVID‐19, led to a global pandemic. Despite many studies reporting respiratory infections as the primary manifestations of this illness, an increasing number of investigations have focused on the central nervous system (CNS) manifestations in COVID‐19. In this study, we aimed to evaluate the CNS presentations in COVID‐19 patients in an attempt to identify the common CNS features and provide a better overview to tackle this new pandemic.
Overexpression of GLUT3 promotes metastasis of triple‐negative breast cancer by modulating the inflammatory tumor microenvironment

Triple‐negative breast cancer (TNBC) exhibits a higher level of glycolytic capacity and are commonly associated with an inflammatory microenvironment, but the regulatory mechanism and metabolic crosstalk between the tumor and tumor microenvironment (TME) are largely unresolved. Here, we show that glucose transporter 3 (GLUT3) is particularly elevated in TNBC and associated with metastatic progression and poor prognosis in breast cancer patients. Expression of GLUT3 is crucial for promoting the epithelial‐to‐mesenchymal transition and enhancing invasiveness and distant metastasis of TNBC cells. Notably, GLUT3 is correlated with inflammatory gene expressions and is associated with M1 tumor‐associated macrophages (TAMs), at least in part by C‐X‐C Motif Chemokine Ligand 8 (CXCL8). We found that expression of GLUT3 regulates CXCL8 production in TNBC cells. Secretion of CXCL8 participates in GLUT3‐overexpressing TNBC cells‐elicited activation of inflammatory TAMs, which further enhances GLUT3 expression and mobility of TNBC cells. Our findings demonstrate that aerobic glycolysis in TNBC not only promotes aggressiveness of tumor cells but also initiates a positive regulatory loop for enhancing tumor progression by modulating the inflammatory TME.
Targeting the ectopy‐triggering ganglionated plexuses without pulmonary vein isolation prevents atrial fibrillation

Ganglionated plexuses (GPs) are implicated in atrial fibrillation (AF). Endocardial high‐frequency stimulation (HFS) delivered within the local atrial refractory period can trigger ectopy and AF from specific GP sites (ET‐GP). The aim of this study was to understand the role of ET‐GP ablation in the treatment of AF.
The effect of conscientiousness on procrastination: The interaction between the self‐control and motivation neural pathways

Procrastination is a prevalent and universal problematic behavior, largely impairing individual's health, wealth and well‐being. Substantial studies have confirmed that conscientiousness, one of the big five personality, showed markedly inverse relation with procrastination. However, it is hitherto unknown about the neural basis underlying the impact of conscientiousness on procrastination. To address this issue, we employed the voxel‐based morphometry (VBM) and resting‐state functional connectivity (RSFC) methods to explore the neural substrates of conscientiousness responsible for procrastination (N = 330). In line with previous findings, the behavioral results showed a strong negative correlation between conscientiousness and procrastination (r = −.75). The VBM analysis found that conscientiousness was positively correlated with gray matter (GM) volumes in the left dorsal‐lateral prefrontal cortex (dlPFC), right orbital frontal cortex (OFC) and right putamen, but negatively correlated with that in the left insula. Moreover, the RSFC results revealed that both dlPFC‐IPL (inferior parietal lobule) and dlPFC‐PCC (posterior cingulate gyrus) functional connectivity were positively associated with conscientiousness, while the functional connectivity of parahippocampal gyrus (PHC)‐putamen and insula‐IPL were negatively associated with conscientiousness. More importantly, the structural equation modeling (SEM) integrating RSFC results were well fitted for the influence process of conscientiousness on procrastination by both self‐control (i.e., dlPFC‐IPL, dlPFC‐PCC) and motivation pathways (i.e., PHC‐putamen, insula‐IPL). The current findings suggest that self‐control and motivation could be the two neural pathways underlying the impact of conscientiousness on procrastination, which provides a new perspective to understand the relationship between conscientiousness and procrastination.
Metformin alleviates allergic airway inflammation and increases Treg cells in obese asthma

Obesity increases the morbidity and severity of asthma, with poor sensitivity to corticosteroid treatment. Metformin has potential effects on improving asthma airway inflammation. Regulatory T cells (Tregs) play a key role in suppressing the immunoreaction to allergens. We built an obese asthmatic mouse model by administering a high‐fat diet (HFD) and ovalbumin (OVA) sensitization, with daily metformin treatment. We measured the body weight and airway inflammatory status by histological analysis, qRT‐PCR, and ELISA. The percentage of Tregs was measured by flow cytometry. Obese asthmatic mice displayed more severe airway inflammation and more significant changes in inflammatory cytokines. Metformin reversed the obese situation and alleviated the airway inflammation and remodelling with increased Tregs and related transcript factors. The anti‐inflammatory function of metformin may be mediated by increasing Tregs.
Causes of corneal transplant failure: a multicentric study

To identify the causes of failure of the different surgical corneal graft techniques: penetrating keratoplasty (PK), deep anterior lamellar keratoplasty (DALK), Descemet stripping automated endothelial keratoplasty (DSAEK) and Descemet membrane endothelial keratoplasty (DMEK).
TDP-43 Vasculopathy in the Spinal Cord in Sporadic Amyotrophic Lateral Sclerosis (sALS) and Frontal Cortex in sALS/FTLD-TDP

Abstract Sporadic amyotrophic lateral sclerosis (sALS) and FTLD-TDP are neurodegenerative diseases within the spectrum of TDP-43 proteinopathies. Since abnormal blood vessels and altered blood-brain barrier have been described in sALS, we wanted to know whether TDP-43 pathology also occurs in blood vessels in sALS/FTLD-TDP. TDP-43 deposits were identified in association with small blood vessels of the spinal cord in 7 of 14 cases of sALS and in small blood vessels of frontal cortex area 8 in 6 of 11 FTLD-TDP and sALS cases, one of them carrying a GRN mutation. This was achieved using single and double-labeling immunohistochemistry, and double-labeling immunofluorescence and confocal microscopy. In the sALS spinal cord, P-TDP43 Ser403-404 deposits were elongated and parallel to the lumen, whereas others were granular, seldom forming clusters. In the frontal cortex, the inclusions were granular, or elongated and parallel to the lumen, or forming small globules within or in the external surface of the blood vessel wall. Other deposits were localized in the perivascular space. The present findings are in line with previous observations of TDP-43 vasculopathy in a subset of FTLD-TDP cases and identify this pathology in the spinal cord and frontal cortex in a subset of cases within the sALS/FTLD-TDP spectrum.