Miracle-dz/UniFAR-FTUs huggingface dataset:
Stress overshoot in a model particle gel

Brownian dynamics simulation is used to investigate the large strain rheology of a model three-dimensional particle gel. The gel is formed from soft spherical particles incorporating flexible surface-to-surface bonds which restrict the angular reorganization of fractal aggregates resulting in a stable, percolating, network structure. Extending earlier work, bond breakage is introduced to the model allowing the study of structural disruption in response to large deformations. The accompanying interparticle stress response reveals a distinctive stress overshoot characteristic of viscoelastic materials. Hookean and non-Hookean bonding interactions have been studied, and for both cases the stress maximum scales as a power law close to the square root of the strain-rate, while the strain at which the stress maximum occurs is relatively invariant. The limiting aggregate size at high strain-rates is dependent on the bond force as well as the energetic barrier to breakage.
A molecular dynamics simulation of dephasing in liquid nitrogen

We relate the dephasing of molecular vibrations in liquids to certain correlation functions involving only the translational and rotational degrees of freedom; these correlation functions are then determined through a classical molecular dynamics simulation of rigid, nonvibrating molecules. Using a Lennard‐Jones atom–atom potential for N2 (liq) near its boiling point, we calculate a dephasing time of 62 psec, in good agreement with picosecond pulse and isotropic Raman linewidth measurements. The importance and characterisic time scales of different dephasing mechanisms are studied, and the significant effect of vibrational anharmonicity is demonstrated.
AUTOMATED QUANTITATIVE ELECTRON MICROPROBE ANALYSIS OF PARTICULATE MATERIAL

An automated electron microprobe, equipped with an energy-dispersive X-ray spectrometer and an additional backscattered electron signal digitalization system, can allow rapid sizing and major element analysis on numerous particles. A software package has been developed to exploit the particle size and shape information to achieve quantitative analysis of single particles, and to compare the performance of the different matrix correction procedures.
High‐resolution adsorption isotherms of supercritical carbon dioxide on activated carbon

Supercritical fluids are attractive solvents for heterogeneous processes, including catalysis and adsorptive separation. However, adsorption processes in the near-critical region are poorly understood and exhibit unique behavior where the adsorption of the supercritical solvent plays an important role in the solute adsorption. The behavior of supercritical fluids in confined pores has been studied theoretically, but there are few experimental data on their behavior in industrially important microporous materials. The adsorption of carbon dioxide on Calgon F400 activated carbon over a wide range of pressures (0–20 MPa) at temperatures near the critical point of carbon dioxide (30 to 45°C) was studied. Near-continuous adsorption and desorption isotherms were measured with a new flow gravimetric apparatus with precise control over pressure and temperature. As pressure is increased, the excess adsorption increases sharply at low pressures; then a broad maximum is observed. At temperatures greater than the critical temperature, there is a sharp drop in excess adsorption near the critical region where the density of the bulk fluid increases sharply. A crossover is observed near the critical region where, below a certain pressure, the excess adsorption decreases with temperature, while above the crossover point the trend is reversed. When analyzed as a function of solvent density, the crossover disappears, revealing an anomalous maximum in total adsorption near the critical point similar to the enhanced local density or “charisma” observed in binary solute–supercritical fluid systems. A 2-D EOS model using the 2-D Peng-Robinson EOS was able to qualitatively describe the adsorption behavior over the entire pressure range, but the quantitative agreement was poor in the near-critical region.
Non-Interactive Fair Deniable Authentication Protocols with Indistinguishable Confidentiality and Anonymity

ABSTRACT Many proposed non-interactive deniable authentication protocols providing anonymity assume that the sender and receiver know each other in advance. To protect sensitive transmitted identity data, Hwang and Sung proposed the first non-interactive deniable authentication protocol with message confidentiality, anonymity, and fair protection. However, the underlying assumption of anonymity with Hwang and Sung’s protocols is impractical because the sender and receiver are anonymous. Moreover, the message confidentiality of Hwang and Sung’s protocol is only indistinguishably secure against chosen plaintext attacks. To remove this inappropriate assumption, this study proposes a non-interactive fair deniable authentication protocol with anonymity and indistinguishable message confidentiality against adaptive chosen ciphertext attacks. This novel protocol is more suitable for practical application.
Solid-Phase Organic Synthesis and Catalysis: Some Recent Strategies Using Alumina, Silica, and Polyionic Resins

Solid-phase organic synthesis (SPOS) and catalysis have gained impetus after the seminal discovery of Merrifield’s solid-phase peptide synthesis and also because of wide applicability in combinatorial and high throughput chemistry. A large number of organic, inorganic, or organic-inorganic hybrid materials have been employed as polymeric solid supports to promote or catalyze various organic reactions. This review article provides a concise account on our approaches involving the use of (i) alumina or silica, either having doped with metal salts or directly, and (ii) polyionic resins to either promote various organic reactions or to immobilize reagents/metal catalysts for subsequent use in hydrogenation and cross-coupling reactions. The reaction parameters, scopes, and limitations, particularly in the context of green chemistry, have been highlighted with pertinent approaches by other groups.
An algorithm for simultaneous chemical and phase equilibrium calculation

A new generalized algorithm has been developed for solving simultaneous chemical and phase equilibrium equations of two-phase systems. By rearranging convergence loops of the algorithm of Sanderson and Chien (1973), this new approach shows improved robustness and speed. Solutions to the material balance and chemical equilibrium equations are obtained with an improved Marquardt method (Zhan, 1976). An esterification reaction and dissociation reactions of electrolytes in phase equilibrium are presented as examples.
Mathematical Model for Perforation Effect on Oxygen and Water Vapor Dynamics in Modified‐Atmosphere Packages

A mathematical model was developed to study the influence of film perforations on O 2 concentration and relative humidity in the atmosphere in a package containing fresh fruits. The model included equations describing fruit respiration and transpiration as well as permeation of oxygen and water vapor through the perforated film. Closed-system experiments with mango fruit revealed a linear dependence of respiration rate on O 2 concentration. The model allowed analytical computation of the time course of in-package O 2 concentration and relative humidity, and the results were in good agreement with experimentally measured values. Perforations had a much more pronounced effect on O 2 concentration than on relative humidity. The model enabled practical predictions for designing modified-atmosphere packaging.
Straight and kinked 90 ° partial dislocations in diamond and 3C-SiC

Density-functional based calculations are used to investigate low energy core structures of 90° partial dislocations in diamond and 3C-SiC. In both materials dislocation glide is analysed in terms of kink formation and migration and the fundamental steps to kink migration are investigated. We find the C terminated core structure in SiC to be more mobile than the Si core. However, the Si partial is electrically active and this opens the possibility of recombination-enhanced glide under ionizing conditions or an enhanced mobility in doped material.
Structural elucidation of dicarboxylated metabolites of nonylphenol polyethoxylate surfactants in surface waters by gas chromatography/tandem mass spectrometry

Persistent dicarboxylated metabolites of nonylphenol polyethoxylates (NPEOs), carboxyalkylphenoxy ethoxy carboxylates (CAPECs), have periodically been detected during gas chromatography/mass spectrometry (GC/MS) characterization of NPEO metabolites in samples of surface water and sewage effluent. An electron impact ionization (EI) MS study was conducted on two esterified CAPEC metabolites, CA4P1EC isomers (where A4 denotes a 4-carbonalkyl group plus one carboxylic group (C)). The most abundant characteristic ions were produced by benzylic cleavages to yield [M−87]+ and [M−101]+ ions, corresponding to ions of m/z 249 and 235, each of which is formed from one of two isomeric dipropyl esters CA4P1EC. These two base-peak ions were selected as precursor ions to help elucidate the fragmentation mechanisms and support the proposed structures via tandem mass spectrometric (MS/MS) experiments. The two isomers have been tentatively identified as 4-(2-ethyl-2-methylacetic acid)phenoxyacetic acid and 4-(3,3-dimethylpropionic acid)phenoxy acetic acid, which give rise to the fragments at m/z 249 and 235, respectively. Copyright © 2001 John Wiley & Sons, Ltd.
Validation of ultratrace analysis of Co, Cr, Mo and Ni in whole blood, serum and urine using ICP-SMS

Currently, there is no single reference material commercially available with certified concentrations of Co, Cr, Ni and Mo in bodily fluids of unexposed subjects. This study provides validation data for the low level determination of Co, Cr, Mo and Ni in whole blood, serum and urine, highlighting the severe restrictions of currently available reference materials for this kind of analysis. The riverine water reference material SLRS-4 has been considered here as well because certified values for this matrix are available in contrast to the biological reference materials from Sero used throughout this study. In addition, spiking experiments with whole blood, serum and urine at concentrations of 0.25 µg l−1 and 0.50 µg l−1 revealed recoveries of 100 ± 5% underpinning the quality of the generated analytical data. All samples and standards have been diluted with an alkaline diluent containing 0.01 M NH3, 0.2 mM (NH4)2EDTA and 0.07% Triton X-100. Measurements were carried out with a sector field ICP-MS (ICP-SMS) operated under clean room conditions in the medium resolution mode (m/Δm ∼ 4000) to separate the analyte signals from severe polyatomic spectral interferences hampering the reliable determination of Co, Cr, Ni and Mo. Indium was used as internal standard element to correct for potential drifts in the ICP-SMS response. While the analysis of whole blood, serum and urine worked well for a few hours (serum and urine up to 24 h) using dilutions of only 1 + 9, dilutions of 1 + 19 gave the most robust instrumental performance for long-term measurements (>24 h). Considering a dilution factor of 20, conservative method detection limits of 0.005 µg l−1, 0.02 µg l−1, 0.10 µg l−1 and 0.01 µg l−1 have been calculated for Co, Cr, Mo and Ni. The inter-day reproducibility varied from 2% (Co, Mo) to 5% (Cr) and 10% (Ni) for low level blood samples. For serum and urine these numbers improved to 2–4%.
Near‐atomic‐resolution EELS in silicon‐germanium alloys

Recent advances in instrumental capabilities now allow us to combine spatially resolved EELS with annular darkfield (ADF) imaging to relate the electronic or bonding behaviour of a small region to its atomic structure. Although still limited to projections of structures at the 0·2 nm level, the ADF imaging gives excellent information about the structure and composition of crystalline interfaces and defects. Spatially resolved EELS can then obtain the local bonding and electronic structure, with a similar spatial resolution. Using the silicon 2p core excitation as a probe of the conduction band density of states, it is possible to follow changes of these bands as a function of composition and defect structure in the Ge‐Si alloy system. Effects due to local strain are also observable.
Performance Evaluation of Electrostatically Augmented Air Filters Coupled with a Corona Precharger

An experimental study of electrostatically augmented air (EAA) filters coupled with a corona precharger has been conducted using Arizona road dusts and tobacco smoke. The measurements of filter efficiency and pressure drop across the EAA filter have been made using an ASHRAE 52.1-1992 filter test system and an opacity meter to measure the particle concentration upstream and downstream of the test filter. The two-stage EAA filter unit consists of the positive corona precharger upstream of a filter, to precharge particles with the electrical strength of 4.7 kV/cm, and an electrified filter collector, which has folded media with meshy metal separators, in the upstream and downstream side gaps. DC voltage of +1,000 V (1.4 kV/cm) is applied between the upstream and downstream separators to produce an electric field between the separators and media as well as across the media in a polarity so that most of the precharged particulates are collected on the upstream filter collector. A conventional filter was measured and had 70.0% efficiency with dusts of 1.96 w m in mass median diameter and 2.5 m/s face velocity, while the EAA filter had 92.9% efficiency. An electrical effect on the EAA filter was evaluated to both improve the filter efficiency and reduce the pressure drop across the filter. Also, the performance evaluation of the EAA filter using an air handling chamber system in occupied space was investigated with tobacco smoke particles.
Determination of platinum in roadside dust samples by dynamic reaction cell-inductively coupled plasma-mass spectrometry

The development of an analytical method for the determination of platinum (Pt) in environmental samples has been of concern in recent years because vehicles fitted with catalytic converters are spreading this element throughout the environment. A method for analysing low concentrations of Pt in roadside dust by dynamic reaction cell (DRC)-inductively coupled plasma mass spectrometry (ICP-MS), employing NH3 reaction gas, is presented herein. The use of DRC technology permits the removal of the interfering species HfO+ in Pt determination. The analysis of dust, collected by a modified vacuum cleaner at the roadside, employed digestion in a microwave oven by aqua regia, with subsequent filtration. The detection limit obtained was in the region of 8–10 ng g−1 for different Pt isotopes. The certified reference materials, NIST 2557 for auto catalyst and BCR 723 for road dust, were used to monitor the recovery of Pt in the method. Our results show that the conventional ICP-MS empirical corrections for such isobaric interferences of Pt may be inaccurate. Results are presented for Pt concentrations in road dust at various sampling locations in Hong Kong and these are highly correlated with vehicle traffic densities, but are not significantly correlated with the expected vehicle tracer species.
Effect of Supercritical Carbon Dioxide Condition on Oil Yield and Solubility of Pithecellobium Jiringan (Jack) Prain Seeds

Pithecellobium Jiringan (Jack) Prain (P.Jiringan) merupakan salah satu daripada sumber tumbuhtumbuhan yang mengandungi komponen antioksidan. Tujuan kajian ini dijalankan adalah untuk mengkaji kesan-kesan parameter kaedah penyarian bendalir lampau genting dengan menggunkan karbon dioksida sebagai pelarut (SC-CO2) ke atas hasil minyak dan untuk mengukur kebolehlarutan minyak P.Jiringan didalam (SC-CO2) dan mengkorelasi data kebolehlarutan minyak P.Jiringan dengan model Chrastil dan del Valle & Aguilera. Kajian ini telah dijalankan pada suhu antara 40oC sehingga 70oC dan pada tekanan antara 27.58 MPa sehingga 44.82 MPa. Tempoh pengekstrakan adalah 60 minit. Penemuan hasil kajian ini menunjukkan bahawa hasil minyak meningkat dengan peningkatan tekanan dan peningkatan suhu. Pada keadaan suhu malar, kebolehlarutan minyak meningkat dengan peningkatan kepadatan CO2. Analisis keputusan menunjukkan bahawa data keterlarutan minyak P.Jiringan telah berjaya dipadankan dengan model Chrastil. Di samping itu, SC-CO2 memberikan hasil minyak tertinggi berbanding dengan ASE dan proses pengekstrakan Soxhlet. Kata kunci: Kebolehlarutan; Model Chrastil; penyarian bendalir lampau genting; Pithecellobium Jiringan (Jack) Prain Pithecellobium Jiringan (Jack) Prain (P.Jiringan) is one of the medicinal plant sources that consist of antioxidant compounds. The aim of this study was to investigate the effects of supercritical carbon dioxide (SC-CO2) extraction parameters on oil yields and to measure the solubility of P.Jiringan oil in SC-CO2 and correlated the data with Chrastil and del Valle & Aguilera models. The experimental were conducted at temperatures ranging from 40oC to 70oC and pressure from 27.58 MPa to 44.82 MPa. The extraction duration was 60 minutes. The result shows that the oil yields increase as the pressure and temperature increase. The solubility of oil increased as the density of CO2 increased at constant temperature. An analysis of the results show that the solubility experimental data correlated with the Chrastil’s model was successfully matched. In addition, SC-CO2 give the highest oil yields compared to accelerated solvent extraction (ASE) and soxhlet extraction process. Keywords: Chrastil’s model; Pithecellobium Jiringan (Jack) Prain; solubility; supercritical fluid extraction
Precise Synthesis of Exact Graft Polystyrenes with Branches from Two to Five in Number by Iterative Methodology Based on Living Anionic Polymerization

The precise synthesis of a series of exact graft polystyrenes (PS)s with two, three, four, and five branches by a new iterative methodology based on living anionic polymerization is described. The methodology involves only three reaction steps in each iterative reaction sequence, i.e., (1) a transformation reaction of the 3-(tert-butyldimethylsilyloxy)propyl (SiOP) group into 3-bromopropyl function via deprotection of the silyl group, (2) a linking reaction of α-SiOP-ω-1,1-diphenylethylene (DPE)-functionalized polymer anion with α-terminal 3-bromopropyl-functionalized PS to prepare the backbone chain with the incorporation of a DPE moiety in the chain, and (3) an addition reaction of PSLi with the DPE moiety in the backbone to introduce a PS branch. By repeating the reaction sequence five times, we have succeeded in successively synthesizing a series of exact graft (PS)s having up to five branches for the first time. In the graft (PS)s all thus synthesized, not only the molecular weights of both backbone .
MULTI-INTERNAL ACTORS DIAGNOSIS OF CIRCULAR ECONOMY IN AN INDUSTRIAL SME

Abstract In big companies, Circular Economy (CE) is being explored, nevertheless, Small and Medium-sized Enterprises (SMEs) struggle to follow because of particular barriers and a lack of practical guide. Here, we use Style & Design, a French industrial SME, as a case study to explore how SMEs can perform a successful CE integration. This article aims at proposing a multi-internal actor circularity diagnosis method. It focuses on building an inclusive and co-constructed therefore well-accepted and persistent integration of CE for SMEs, which is lacking today in the existing literature. This work relies on a mixed qualitative and quantitative data analysis applied on a corpus of 42 one-hour-long semi-structured interviews, with 37 different professions. We capture the view of the current and desired situation and identify CE barriers unique to each interviewed worker. We also connect with each worker and open the dialog for the rest of the CE deployment. The final goal is to assemble this worker-oriented diagnosis with quantitative diagnosis, like Life Cycle Analysis of the products and Material Flow Analysis of the factory, to diagnose a complete picture of an industrial SME circularity.
A novel conjugated polyfluorene: synthesis, characterization and application in label-free ECL immunoassays for biomarker detection

In this paper, a novel amino-functionalized polyfluorene derivative has been successfully designed and synthesized. Polyfluorene derivatives are commonly used as signal-transducing elements for sensor applications due to their signal amplification properties and the versatility of the molecular design process. Hence, an electrogenerated chemiluminescence (ECL) label-free immunosensor based on a novel ECL reagent was also prepared by chemical modification of a polyfluorene derivative on an indium tin oxide (ITO) glass electrode. The ECL and X-ray photoelectron measurements demonstrated the covalent attachment of the polyfluorene derivative to the ITO glass electrode. It can be found that the ECL of the polyfluorene derivative at a low positive potential (ca. 0.3 V vs. Ag/AgCl) induced a strong light emission on the polyfluorene derivative-modified ITO glass electrode. The label-free immunosensor was successfully applied in the detection of a cancer biomarker: ovarian protein antigen (CA125) with high sensitivity, specificity, and stability. The results indicated that the ECL signal decreased regularly with the CA125 concentration increasing from 0.50 to 500 U mL−1, and the detection limit was 0.087 U mL−1. Moreover, the polyfluorene derivative-based ECL immunosensor can be accurately employed to detect the CA125 concentration in 10 human serum samples, suggesting the promising application of the as-proposed ECL immunosensor in the field of clinical screening of cancer biomarkers.
TLC and GC‐MS Probes into the Fatty Acid Composition of some Lycoperdaceae Mushrooms

Abstract The efficiency of the successive application of TLC, GC‐MS of fatty acid methyl esters and GC‐MS of fatty acid 4,4‐dimethyloxazoline derivatives in examination of the complex fatty acid mixture in mushrooms is demonstrated on examples of four species of Lycoperdaceae family. Twenty seven fatty acids were unambiguously identified in Bovista plumbea, Calvatia utriformis, Lycoperdon perlatum, and Lycoperdon pyriforme, grown in Bulgaria. Linoleic (37–65%), oleic (7–24%), palmitic (12–18%), and stearic (2–6%) acids are the major components. The mushrooms contain a characteristic group of three isomeric hexadecenoic fatty acids (double bond in positions 6‐, 9‐, and 11‐), which are resolved and determined separately for the first time. The presence of 9‐icosenoic‐, 9,12‐icosadienoic‐, tricosanoic‐, pentacosanoic‐, hexacosanoic‐, and 11‐hexacosenoic acids is reported for the first time in Basidiomycetes.