Miracle-dz/UniFAR-FTUs huggingface dataset:
Anti-fouling magnetic nanoparticles for siRNA delivery

Iron oxide nanoparticles (IONPs), with a diameter of 8 nm, have been coated with two different polymers, i.e. poly(oligoethylene glycol) methyl ether acrylate (P(OEG-A)) and poly(dimethylaminoethyl acrylate) (P(DMAEA)). The polymers were attached to the nanoparticle surface using two different strategies, with the aim of creating an internal layer of P(DMAEA) and an outer shell of P(OEG-A). The subsequent polymer-stabilized IONPs were characterized using ATR, XPS and TGA, proving the presence of polymers on the IONP surfaces with a grafting density ranging from 0.05 to 0.22 chain per nm2. High grafting densities were demonstrated when the two homopolymers were assembled on the surfaces of the IONPs simultaneously. The polymer composition at the surfaces of the IONPs could be controlled by manipulating the feed ratio P(OEG-A)–P(DMAEA) present in solution. These hybrid organic–inorganic particles (70–150 nm) proved to be stable in both water and 50 vol% fetal bovine serum (FBS). In addition, zeta-potential measurements confirmed that P(OEG-A) chains effectively mask the positive charge originating from P(DMAEA) thereby limiting protein adsorption on these particles. Hybrid nanoparticles were exploited for the complexation of siRNA, thereby generating IONP siRNA nano-carriers with anti-fouling P(OEG-A) shells. The transfection efficiency was measured using human neuroblastoma SHEP cells both in the presence and in the absence of a magnetic field in FBS. The transfection efficiency was determined by both fluorescence microscopy and flow cytometry. Cytotoxicity studies revealed that the IONP carriers were non-toxic to SHEP cells. In addition, studies on the proton transverse relaxation enhancement properties of these stabilized IONPs indicated high relaxivities (∼160 s−1 per mM of Fe).
High-Yield Separation of Metallic and Semiconducting Single-Wall Carbon Nanotubes by Agarose Gel Electrophoresis

We have developed a novel separation method of metallic and semiconducting single-wall carbon nanotubes (SWCNTs) using agarose gel electrophoresis. When the SWCNTs were isolated with sodium dodecyl sulfate (SDS) and embedded in agarose gel, only the metallic SWCNTs separated from the starting gel by an electric field. After 20 min, almost all SWCNTs applied to gel electrophoresis were separated into two fractions, containing ∼95% semiconducting and ∼70% metallic nanotubes. The difference in the response to the electric field between metallic and semiconducting SWCNTs can be explained by the higher affinity of semiconducting SWCNTs to agarose than to SDS.
Comparative Study of 9×19 mm Ammunition Combustion Products and Residues

During the last decades, authorities’ awareness on environmental and human health impact at national and international level has increased in the field of small arms ammunition containing lead and antimony. Thus, the evolution of environmental policies regarding production and use of heavy metals and their compounds, especially in EU countries, implied extensive studies on the environmental implications of 9x19 mm caliber ammunition use, especially in indoor shooting ranges. In this context, the paper describes the experimental studies performed on Pbcontaining conventional FMJ (full metal jacketed) ammunition and comparative measurements on new ammunition designed for training. The combustion products and residues from conventional Pb-containing ammunition and Cubased “greener” ammunition were compared in terms of gaseous products, metal concentration in aerosols and metal concentrations in solid residues. Gas emissions and solid residues were measured for four different types of ammunitions. The results showed that the copper content of the residue is significantly higher in case of Cu-containing composite bullets. For the ammunition equipped with Pb bullet, an important percentage of the Pb residue is generated by erosion of the exposed part of the bullet core. On the other hand, the ammunition containing Cucomposite bullet generates large quantities of Cu residues, which have similar environmental impact and less impact on human health. Gas analysis indicated the presence of CO and NOx and, surprisingly, high concentrations of HCN, CH4, and NH3. Lower gas concentrations are obtained for the composite bullets due to an incomplete combustion of gun propellant
Rapid decomposition of phytate applied to a calcareous soil demonstrated by a solution 31P NMR study

myo‐Inositol hexakisphosphate (phytate) is widely regarded as an abundant form of soil organic phosphorus (P) in many soils. Its abundance is believed to be because of its resistance to microbial degradation. We examined the fate of phytate added to a calcareous soil as a solution at a concentration of 58 mg P kg−1, with and without the addition of wheat straw. The soil was incubated for 13 weeks, with phytate concentrations determined at 0, 1, 4, 7 and 13 weeks using NaOH‐EDTA soil extraction followed by 31P nuclear magnetic resonance (NMR) spectroscopy. The phytate concentration declined rapidly, with 18% (phytate + wheat straw) and 12% (phytate) of the initial phytate remaining after 13 weeks. This coincided with an increase in the proportion of orthophosphate relative to total NaOH‐EDTA extractable P (from 65 to 81%) and a small increase in α‐ and β‐glycerophosphate concentration, providing evidence for the microbial degradation of phytate. The decrease in phytate concentration was consistent with a first‐order decay with a half‐life for phytate of 4–5 weeks. This study demonstrates that in the calcareous soil examined, phytate was not highly stable, but a potentially biologically available form of P. In order to quantify the concentration of P species, we developed an improved method of spectral deconvolution. This method accounted for a broad signal (3.5–6.5 ppm) in the monoester region of the spectra that represented up to 23% of the total extractable P. We found that when this broad signal was not included, phytate concentrations were over‐estimated by up to 54%.
Mechanistic and Structural Features of Protein Adsorption onto Mesoporous Silicates

The adsorption of cytochrome c onto a range of different mesoporous silicates (MPS) was studied. The materials used, templated using both cationic and nonionic surfactants, have average pore-size diameters in the range from 28 to 130 A. Cytochrome c was found to bind to all MPS investigated, with the pore diameter of the material, which was measured by N2 gas adsorption, being crucial to mesopore penetration. The adsorption of a range of proteins with isoelectric points between 1 and 10 was investigated. For adsorption to occur, the surface charges of the protein and of the MPS must be complementary, in addition to the requirement that the pore diameter be sufficiently large. Pepsin at pH 6.5, for example, is negatively charged and does not adsorb onto cyano-modified silicate whereas subtilisin, which is of a similar size and bears an overall positive charge, is adsorbed. Using resonance Raman spectroscopy, cytochrome c was observed to occur in both high spin and low spin states, in contrast to that in so.
Mechanical properties of clathrate hydrates: status and perspectives

Knowledge of the mechanical properties of clathrate hydrates is central for studying the mechanical properties of hydrate-bearing sediments, their associated applications in wellbore stability, exploitation in stratum deformation, geological disaster prevention, and risk assessment of CO2 buried in oceans. However, because of the limited understanding of hydrate formation conditions and limited methods to investigate these, the understanding of the mechanical properties of hydrates is still poor and even controversial to some extent. This paper reviews current experimental and theoretical results on mechanical properties of hydrates, and discusses the typical difficulties faced in this area. On the experimental side, the most important problem is obtaining pure hydrate samples. Theoretically, the essential origin of the mechanical properties has not been explained in terms of molecular interactions. The hope is to resolve these issues by combining novel macroscopic experiments and microscopic methods. In order to avoid difficulties caused by impurities, it is proposed to use molecular dynamics simulations. This technique can be used to reveal the nature of the mechanical characteristics of hydrates at the molecular and nanometre scale. The goals of this paper are to establish a bridge between the micromechanical nature and the macromechanical properties of hydrates, and to lay a solid theoretical basis for the study of the mechanical properties of hydrate-bearing sediments. These goals are important for the future safe and efficient exploitation of natural hydrates, hydrate-induced seabed geological disaster prevention, the safety of CO2 geological burial, and the deployment of a reliable long-term seabed-borehole coupled hydrate observation system in the integrated Ocean Drilling Program.
Fluorescence-based thin plastic film ion-pair sensors for oxygen

A general method of preparation of thin-film sensors for O 2 , incorporating the dye ion-pair tris(4,7-diphenyl-1,10-phenanthroline) ruthenium(II) ditetraphenylborate, in a variety of different thin film polymer/plasticizer matrices is described. The sensitivity of the sensor depends upon the nature of the polymer matrix and plasticizer. A detailed study of one of these systems utilising the polymer poly(methyl methacrylate), PMMA, is reported. The sensitivity of this O 2 sensor depends markedly upon the plasticizer concentration and is largely independent of temperature (24.5–52.5 °C) and age (up to 30 d). When exposed to an alternating atmosphere of O 2 and N 2 , a typical oxygen film sensor in PMMA exhibits a 0–90% response and recovery time of 0.4 and 4.5 s, respectively.
Mn and Co co-substituted Fe3O4 nanoparticles on nitrogen-doped reduced graphene oxide for oxygen electrocatalysis in alkaline solution

A dispersion of Mn and Co co-substituted Fe3O4 (MCF, Mn : Co : Fe = 1 : 1: 1) nanoparticles on nitrogen-doped reduced graphene oxide (N-rGO) nanosheets was prepared by a hydrothermal method. This catalyst exhibited 80% of the oxygen reduction reaction (ORR) activity of a Sigma 20 wt% Pt/C catalyst; and 61% of the oxygen evolution reaction (OER) activity of a 20 wt% RuO2/C catalyst in alkaline solution. Extensive material characterizations by field-emission transmission electron microscopy (TEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) analysis, and inductively coupled plasma mass spectrometry (ICP-MS) were undertaken to suggest some possible reasons for the good electrochemical performance. The catalyst also delivered good performance in full zinc–air cell tests where it was used in the air electrode. The MCF catalyst has effectively combined the ORR activity of manganese oxide, the OER activity of cobalt oxide; and the electronic conductivity of bulk Fe3O4 into an integrated bifunctional catalytic system; and its good contact with the N-rGO nanosheets also reduces the external transport resistance in oxygen electrocatalysis.
Molecular Dynamics Studies of Liquid and Chain Systems

Molecular Dynamics simulation has been used for the past 20 - 30 years to study interfacial properties of liquids though the foundations for these studies were laid as far back as 1791 when the astronomer Joseph Dalambre used the time reversible algorithm, commonly called the Verlet algorithm, for the integration of Newton's equations. Some of the properties obtained from Molecular Dynamics, commonly called MD, simulation are density profiles, system configurations, as well as stress or pressure tensor profiles. Generally, the surface tension has been calculated by integrating the stress tensor profile over the width of the interfacial region. In an effort to circumvent the stress tensor calculation and the technical difficulties associated with extensions to include many-body interactions, I will study the feasibility of implementing an equality recently developed by C. Jarzynski to determine the equilibrium surface free energy and, subsequently, the surface tension of an immiscible L-J fluid from an ensemble average of a set of non-equilibrium simulations. In addition to exploring suitable systems for this study, we explore relative computational efficiency of the second method. We also compare the equilibrium free energy difference computed by the Jarzynski method to the apparent free energy difference computed by the Irving-Kirkwood (IK1) approach. We conclude first that both the Jarzynski and IK1 approaches can be useful tools in simulating immiscible liquid systems. The Jarzynski relation is quite effective at extracting free energy differences associated with interfacial area changes in systems comprised of closely spaced, interacting interfaces. For isolated interfaces, the IK1 method is still the best approach for obtaining interfacial tension. We also find that a fast switching Jarzynski algorithm is as efficient and much less costly to implement than a slow switching method.
Photomagnetic investigations of grain boundaries in solar silicon

A noninvasive approach to investigate grain boundaries in multicrystalline solar silicon is introduced. The technique is based on the magnetic detection of photogenerated charge carriers interacting with electrically active grain boundaries in the sample. The method is completely nondestructive and nonpolluting and uses highly sensitive superconducting quantum interference devices as detectors. It can be applied to solar silicon starting material as well as to processed wafers. Measurements on multicrystalline silicon fabricated by different methods are presented, showing distinct features of the magnetic signals, which can be associated with characteristic material properties such as the excess carrier diffusion length. Results of numerical simulations of the magnetic signals are discussed.
Ab initio lattice dynamics evidence for the broken-symmetry phase of solid hydrogen

The lattice dynamics of solid hydrogen in the broken-symmetry phase (phase II) are extensively studied using density functional linear-response theory. The full phonon dispersion curves in the whole Brillouin zone for the previously proposed candidate structures are examined for the first time. It is found that the energetically preferred Pca 21 structure shows exclusively dynamical stability in the pressure range of phase II (110–150 GPa), as indicated by the absence of phonon softening. A pressure-induced soft transverse acoustic (TA) phonon mode is identified and the TA mode completely softens at the zone boundary of the Y point at ∼151 GPa, which coincides well with the experimentally observed transition pressure (150 GPa) from phase II to phase III. Moreover, the analysis of the eigenvector of the TA soft mode suggested that this phonon softening will result in enlarged intramolecular bond lengths. This fact might serve to explain the experimental observation of a sudden decrease in Raman and IR active vibron frequencies during the phase II to phase III transition. The physical reason for the reduction of Raman vibron frequency with pressure has been discussed. The newly proposed structure with Pa3-type local order has been explored for the first time. However, the calculated results of total energy, band structure, and phonon do not support the choice of structure.
Parahydrogen and synthesis allow dramatically enhanced nuclear alignment

The PASADENA effect is a method for transient high-sensitivity proton spin-labelling by molecular addition of dihydrogen. When the parahydrogen mole fraction differs from the high-temperature limit of 1/4, this population difference constitutes a form of spin order which can be converted to magnetization observable by NMR. Large NMR signals are observed, if subsequent to the hydrogen addition, the two protons experience magnetic inequivalence and spin-spin coupling and if observation is made before spin-lattice relaxation restores the equilibrium spin order. The analogous effect for D2 is also possible. The kinetic mechanisms of the homogeneous hydrogenation catalysts which permit the realization of the PASADENA effect have been the target of the experimental applications. The enhancement of the NMR transitions has facilitated the determination of true molecular rate constants. Ordinarily, the activity of a catalyst is assessed by dividing the observed rate by the total catalyst concentration. However, the question as to whether most of the catalytic rate is due to a tiny fraction of active species or a large fraction with a relatively low molecular rate is not clearly addressed by such an analysis. This ambiguity is entirely avoided in the PASADENA studies, since only active catalyst molecules can contribute to the enhanced signals from which all kinetic inferences are made. The sensitivity enhancement has also led to the identification of a novel intermediate in the mechanism for the Rh(DIPHOS)+ catalyzed hydrogenation of styrene. The rate of conversion of this species into product and starting material has been studied using two-dimensional NMR. The dramatically improved sensitivity should make it possible to observe key catalytic intermediates which do not build up in sufficient quantity to allow detection by conventional NMR arising from Curie-Law magnetization. The study of surface sites which bind pairwise with H2 is also a potentially fruitful area for future experimental work. The ambient temperature NMR spectroscopy of surfaces is not often feasible due to sensitivity limitations. Simulations have been performed using typical shift and coupling parameters in an effort to characterize the enhanced lineshapes which can be expected. The inverse of the PASADENA effect has also been proposed, whereby the spin order of a molecule containing hydrogen is probed by measuring the branching ratio to ortho and para dihydrogen. This RAYMOND phenomenon (radiowave application yields modulated ortho number desorbed) has the potential for measuring precursor NMR with extraordinary sensitivity, since it finesses the need for detection of radiowaves.
SPLIT RING RESONATOR TECHNIQUE FOR COMPOSITIONAL ANALYSIS OF SOLVENTS IN MICROCAPILLARY SYSTEMS

A 3.4 GHz split ring resonator has been developed for highly sensitive remote compositional analysis of PEEK microcapillaries containing mixtures of acetonitrile in toluene. As little as 0.1% vol. acetonitrile can be measured in an active volume of around 50 nl. The method is fast (< 0.1 s per measurement) and is adaptable to compositional analysis where fluid flow and/or chemical reactions are occurring.
Identification and prognosis analysis of germline WT1 (p.Arg370Pro) and TET2 (p.Asp1844Asn) mutations in an acute myeloid leukemia patient with t(9;11)(p21.3;q23.3);KM2TA-MLL3 

Background: Somatic mutations in WT1 and TET2 were separately perceived as contributors to hematopoietic disorders and thought to have a mutually exclusive effect in acute myeloid leukemia (AML). Here, we report a case in which WT1 and TET2 mutations co-existed at different stages in an AML patient with t(9;11)(p21.3;q23.3), and without abnormal WT1 expression, which did not synchronize with the patient's tumor state. Hence, the origins and prognostic value of these two mutations were investigated. Methods: Bone marrow (BM) and buccal mucosal cells were obtained from a 27-year-old male AML patient, and next-generation sequencing (NGS), targeting multiple genes, was performed after DNA extraction. Single nucleotide variant (SNV) and insertion-deletion (Indel) associated with AML were identified in these two samples by using SAM tools. Then, peripheral blood or buccal mucosal cells were obtained from the patient’s relatives, and NGS targeting multiple genes was applied. Besides, the relationship between overall survival (OS) and alteration of these two genes in AML patients was analyzed by using cBioPortal and UALCAN databases, respectively. Results: SNV of WT1 (NM_024426:exon7:c.1109G>C；p.Arg370Pro) and TET2 (NM_001127208:exon11:c.5530G>A；p.Asp1844Asn) were present in the BM of the patient, and these two mutations were also observed in his buccal mucosal cells, which suggested that they were germline mutations. Variation analysis of samples from other relatives indicated that WT1 (NM_024426:exon7:c.1109G>C;p.Arg370Pro) and TET2 (NM_001127208:exon11:c.5530G>A;p.Asp1844Asn) were also present in his father and mother, respectively. The patient’s brother also carried TET2 (NM_001127208:exon11:c.5530G>A；p.Asp1844Asn) mutations. Bioinformatic analysis suggested that mutations in the WT1 and TET2 genes are both associated with a poor prognosis of AML, and abnormal TET2 expression is associated with a poorer prognosis than abnormal WT1 expression. Conclusion: It is firstly report that WT1 p.Arg370Pro and TET2 p.Asp1844Asn mutations co-existed in an AML patient with t(9;11)(p21.3;q23.3) and no WT1 abnormal expression, which highlight the importance of the identification and prognostic evaluation of germline mutations in clinical practice for AML.
Cholesteric phases and films from cellulose derivatives

Opalescent films, which own their color to Bragg reflection of light, can be prepared from cholesteric cellulose derivatives. Both lyotropic and thermotropic systems can be realised. Here we describe the manipulation of the wavelength of selective reflection by (a) mechanical compression, (b) photoisomerization of pendant groups and (c) the water uptake of a cholesteric system. The lyotropic cholesteric phases of cellulose 3-chlorphenyl urethane and a mixture of acrylate-monomers can be transformed into a semi-interpenetrating network by photo curing. The composite is elastic and shows selective reflection. By compression of a thick film (1 mm), the maximum of the selective reflection shifts reversible to shorter wavelength. Cellulose urethanes with azo dyes as side groups were synthesized and used as mesogenes in lyotropic cholesteric phases. The wavelength of the selective reflection can be changed reversible by photoisomerizations of the side-groups. Hydroxypropylcellulose has been functionalized with acryloyl chloride. The degree of substitution of the resulting hydroxypropylcellulose acrylate is low enough to realize lyotropic cholesteric phases in water. It is possible to obtain colored gels by photo-crosslinking. The maximum of the selective reflection shifts to shorter wavelength by drying. Reswelling of the gel causes a backshift of the selective reflection. The gel acts thus as humidity sensor.
Fitting dynamic NMR lineshapes

The lineshapes in an NMR spectrum, due to dynamic processes within the sample, provide an excellent way of measuring the rates of these processes. As the process speeds up, lines broaden, coalesce and finally sharpen into an average peak. Mathematical techniques for simulating these lineshapes have long been available, and rates can be extracted by fitting the calculated lineshape to the experiment. This is often done by manual iteration and visual comparison. The principal iterative program, DNMR5, is somewhat clumsy by modern standards. A recent reformulation of the theory of the lineshapes, which describes the spectrum as a sum of transitions, simplifies setting up the iterative process. This approach is described in general, and illustrated with the two‐site equally populated case. Copyright © 2001 John Wiley & Sons, Ltd.