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Graphical abstract Image 1 Highlights • Automated sample preparation method for Sr and Pb isotopic analysis • Simultaneous, quantitative separation of Sr and Pb in Ca-rich matrices • Investigation of the effects of residual Ca on Sr isotope ratio analysis using CRMs • Sr and Pb isotope ratio data for different Ca-rich reference materials • First n (87Sr)/ n (86Sr) value for reference material BCR-063R presented in literature. [ABSTRACT FROM AUTHOR]

Abstract The long-lived radionuclide 93Zr t 1/2 = (1.61 ± 0.05) Ma plays an important role in nuclear astrophysics and nuclear technology. In stellar environments, it is mainly produced by neutron capture on the stable nuclide 92Zr. On Earth high amounts of radioactive 93Zr are produced in nuclear power plants directly from 235U fission, but also by neutron capture on 92Zr, as Zr-alloys are commonly used as cladding for nuclear fuel rods. Despite its importance, the neutron capture cross section of 92Zr at thermal and stellar energies (keV) is not well known. Neutron irradiation of 92Zr and subsequent determination of produced 93Zr via AMS is a promising approach to resolve this issue. The main challenge in AMS measurements of 93Zr is the interference from the stable isobar 93Nb. The high particle energies available with the 14UD tandem accelerator at the Australian National University are ideal to tackle this challenge. Different sample materials, molecular ion species and sample holder materials were tested for their 93Nb background. Commercial ZrO 2 powder irradiated with thermal neutrons from the reactor at the Atominstitut in Vienna (ATI) was used as reference material for AMS measurements. In contrast to literature reports and γ-activity measurements of 95Nb, which suggest that chemical Nb reduction works, elevated 93Nb contents were measured in chemically pre-treated samples. The reasons are under investigation. At the ANU we developed AMS for ∼210 MeV 93Zr ions using an 8 anode ionisation chamber. We achieved background levels of 93A/Zr ∼ 10−12 with acceptance of 2–8% of the 93Zr ions at the high-energy side. This is more than an order of magnitude better than previously reported. The 93Nb isobar was suppressed by a factor between 13,000 and 90,000 in the detector. This performance allows measurements of the thermal and stellar neutron-capture cross section of 92Zr for samples irradiated at the ATI and the Soreq Applied Research Accelerator Facility, respectively, using AMS. [ABSTRACT FROM AUTHOR]

The hydrodynamic mix of fusion fuel and inert pusher can simultaneously generate smaller fuel pockets and finer pusher layers that separate them. Smaller fuel pockets have greater local Knudsen numbers, which tend to exacerbate the Knudsen layer reactivity reduction. A thinner pusher layer separating the neighboring fuel pockets, on the other hand, can enable the diffusive tunneling of Gamow fuel ions through the pusher layer and hence alleviate the Knudsen layer reactivity degradation. Here, the diffusive tunneling phenomenon describes a random walk process by which the Gamow fuel ions from one fuel pocket can traverse the inert pusher layer to join a neighboring fuel pocket without losing much of their energy. This is made possible by the much slower collisional slowing down rate compared with the pitch angle scattering rate of light fuel ions with heavier pusher ions. In an isobaric target mixture where fuel and pusher segments can have distinct temperatures, due to their different compressibilities, the temperature effect on the critical pusher layer areal density below which diffusive tunneling can occur, which is a property of the hydrodynamic mix, is understood by computing the ion charge state distribution using a collisional radiative model. This information is fed into the collisionality evaluation, enabling a parametric scan of the diffusive tunneling physics in terms of the target pressure, fuel, and pusher temperatures. It is found that when the gold pusher layer has a temperature above 1 keV, the variation of the pusher temperature has little effect on the critical areal mass density below which diffusive tunneling can occur. If the pusher layer is 1 keV or below, the critical areal mass density rises sharply, indicating that for a stronger fuel-pusher temperature disparity, the onset of diffusive tunneling will be at an earlier stage of the hydrodynamic mix when the fuel-pusher mixing structures are of less reduced size. [ABSTRACT FROM AUTHOR]

We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid molybdenum in the vicinity of melting. Detailed analysis of available experimental isobaric expansion data and extensive comparison over a wide set of properties with results of first-principle calculations is presented, possible reasons of contradictions are discussed. Accurate calculation of zero isobar confirms the density of solid Mo measured by electrostatic levitation technique and the lowest density of molten Mo observed in pulse heating experiments, that gives a substantial volume change on melting of about 5.5%. [ABSTRACT FROM AUTHOR]

[Display omitted] • We report a unified explicit formulation for the Gibbs free energy of the gas NO 2 , gaseous BF 2 and AlCl 2 radicals. • The developed formulation with an adjustable parameter depends only on experimental data of six molecular constants. • The predicted values of four thermodynamic properties for three substances are in excellent agreement with the NIST data. We present a unified explicit formulation for the Gibbs free energy of the gas NO 2 , gaseous BF 2 and AlCl 2 radicals. It depends only on experimental data of atomic masses and six molecular constants except for an adjustable dimensionless pure number. In the temperature range from 298 to 6000 K, the average absolute deviations of the predicted Gibbs free energy values with the developed formulation from the NIST data are within 0.021 % and 0.069 % for the considered substances. The predicted values for the entropy, enthalpy and isobaric heat capacity are also consistent with the NIST data. [ABSTRACT FROM AUTHOR]

• Dynamics and control of a modified PSD-FHI characterized by high reflux ratios. • Separating a maximum-boiling azeotrope featured small pressure-induced shift. • Controlling HPC pressure with an auxiliary condenser avoids safety issues. • Novel control structures are developed to handle huge perturbations effectively. Pressure-swing distillation (PSD) is an alternative configuration used to separate pressure-sensitive azeotropes and avoid product contamination(s) in extractive or heterogeneous azeotropic distillation via the entrainer(s). Full heat integration between high- and low-pressure columns (HPC and LPC) can provide significant energy savings compared to the conventional case, while it also loses the control degree of freedom, trim condenser or reboiler heat load, via the integrated condenser/reboiler exchanger. Typically, the pressure of HPC is left uncontrolled, and additional pressure-compensated control strategies are implemented, which may create safety issues. To address this, the study proposes adding an auxiliary cooling-water-driven condenser to the fully heat-integrated PSD system, providing an extra manipulated variable to regulate the pressure of HPC. Compared to the conventional PSD system, the new modified process could achieve a 26.31% reduction in total annual cost. The research uses the maximum-boiling azeotropic mixture of acetone/chloroform as a case study which makes the distillation system characterized by high reflux ratios and a large recycle flow rate, leading to the unwelcome snowball effect. To achieve effective process control, robust control structures are proposed that rigorously regulate the pressure of the column by manipulating the heat removal in the trim condenser, attenuating or eliminating potential overpressure issues. Product purity and other evaluation indicators, such as product transient deviations, offsets, integral absolute error, and oscillation degrees, are also considered. Results show that the proposed control schemes can efficiently control the pressure of HPC, weaken the snowball effect, and maintain product purity. This study highlights the importance of pressure control for fully heat-integrated PSD systems, particularly for pressure-sensitive azeotropes with small pressure-induced shifts. [ABSTRACT FROM AUTHOR]

• The VLE data of R1234ze(E)/R1336mzz(E) mixed refrigerant were measured by the liquid phase circulation method. • The PR + vdW and PR + HV + NRTL models were used to correlate the experimental data. • R1234ze(E)/R1336mzz(E) mixed refrigerant shows zeotropic behavior within 283.15 to 313.15 K. Growing concerns regarding energy and environmental issues have prompted the development of refrigerants focused on energy conservation and environmental protection. Mixed refrigerants incorporating fourth-generation hydrofluoroolefins (HFOs) represent a promising advancement. Notably, R1234ze(E) and R1336mzz(E) are representative examples of environmentally friendly refrigerants within the HFO category. In this study, a vapor–liquid equilibrium (VLE) experimental apparatus was constructed based on the liquid-phase cycling method, and the VLE data for eleven R1234ze(E) + R1336mzz(E) mixed refrigerants with varying proportions were measured within the temperature range of 283.15 ∼ 313.15 K. In addition, all the experimental data were correlated using two models: the Peng-Robinson (PR) equation of state combined with the van der Waals (vdW) mixing rule, and the PR equation of state combined with the Huron-Vidal (HV) mixing rule involving the non-random two-liquid (NRTL) activity coefficient. The results indicate that R1234ze(E) + R1336mzz(E) mixed refrigerants do not exhibit azeotropic behavior within the studied temperature range. Furthermore, both the PR + vdW and PR + HV + NRTL models show good agreement with the experimental data, with the latter model demonstrating superior performance. [ABSTRACT FROM AUTHOR]

The activation Gibbs energies, activation enthalpies and activation entropies reported by the authors were found to be internally inconsistent. Errors were also found in the numerical values of the Redlich–Kister equation coefficients for describing the excess molar volumes and viscosity deviations of both binary systems studied by the authors. [ABSTRACT FROM AUTHOR]

Abstract Background Spinal cord injury (SCI) is a disease associated with high disability and mortality rates. The transitional phase from subacute phase to intermediate phase may play a major role in the process of secondary injury. Changes in protein expression levels have been shown to play key roles in many central nervous system (CNS) diseases. Nevertheless, the roles of proteins in the transitional phase of SCI are not clear. Methods We examined protein expression in a rat model 2 weeks after SCI and identified differentially expressed proteins (DEPs) using isobaric tagging for relative and absolute protein quantification (iTRAQ). Gene Ontology (GO) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of DEPs were performed. Furthermore, we constructed a protein-protein interaction (PPI) network, and the top 10 high-degree core nodes were identified. Meanwhile, we validated protein level changes of five high-degree core regulated proteins using Western blots. Results A total of 162 DEPs were identified between the injury group and the control, of which 101 (62.35%) were up-regulated and 61 (37.65%) were down-regulated in the transitional phase of SCI. Key molecular function, cellular components, biological process terms and pathways were identified and may be important mechanisms in the transitional phase of SCI. Alb , Calm1 , Vim , Apoe , Syp , P4hb , Cd68 , Eef1a2 , Rab3a and Lgals3 were the top 10 high-degree core nodes. Western blot analysis performed on five of these proteins showed the same trend as iTRAQ results. Conclusion The current study may provide novel insights into how proteins regulate the pathogenesis of the transitional phase after SCI. Highlights • iTRAQ was applied to identify DEPs in transitional phase of SCI for the first time. • We constructed a proteomic database of transitional phase of SCI for the first time. • Crucial proteins that may contribute to the pathogenesis of SCI in the transitional phase were identified. [ABSTRACT FROM AUTHOR]

Circadian clocks control daily rhythms in physiology, metabolism and behaviour in most organisms. Proteome‐wide analysis of protein oscillations is still lacking in Drosophila. In this study, the total protein and phosphorylated protein in Drosophila heads in a 24‐h daily time‐course were assayed by using the isobaric tags for relative and absolute quantitation (iTRAQ) method, and 10 and 7 oscillating proteins as well as 19 and 22 oscillating phosphoproteins in the w1118 control and ClkJrk mutant strains were separately identified. Lastly, we performed a mini screen to investigate the functions of some oscillating proteins in circadian locomotion rhythms. This study provides the first proteomic profiling of diurnally oscillating proteins in fly heads, thereby providing a basis for further mechanistic studies of these proteins in circadian rhythm. [ABSTRACT FROM AUTHOR]

Highlights • Adsorption of proteins to both lignin and pseudo-lignin was investigated. • Analyses included quantitative proteomics based on isobaric mass tagging. • Adsorption to spruce lignin was more extensive than adsorption to hardwood lignins. • Results suggest that carbohydrate-binding modules affect the adsorption pattern. Abstract Catalytically non-productive adsorption of fungal enzymes to pseudo-lignin (PL) was compared to adsorption to lignin preparations derived from different sources (SL, spruce; BL, birch; OL, beech) using different methods [steam pretreatment/enzymatic saccharification (SL, BL) and organosolv processing (OL)]. The protein adsorption to the SL was more extensive than the adsorption to the hardwood lignins, which was relatively similar to the adsorption to the PL. The adsorption patterns of 13 individual proteins were studied using isobaric mass tagging with TMTsixplex reagent and LC–MS/MS analysis. The results suggest that, on an average, adsorption of proteins equipped with carbohydrate-binding modules, such as the cellulases CBHI, EGII, and EGIV, was less dependent on the quality of the lignin/PL than adsorption of other proteins, such as β-Xyl, Xyn-1, and Xyn-2, which are involved in xylan degradation. [ABSTRACT FROM AUTHOR]

Accurate experimental isobaric densities and viscosities data between 288.15 and 318.15 K at 5 K intervals for five binary liquid mixtures of endo-dicyclopentadiene with 2,2-dimethylbutane, 3-methylpentane, n-hexane, n-heptane and 2,2,4-trimethylpentane are reported. Excess molar volume, VmE, viscosity deviation, Δη, excess Gibbs energy of activation of viscous flow, G*E, have been calculated from these data and fitted by the Redlich-Kister-type equation. Prigogine-Flory-Patterson theory, Eyring-NRTL, Eyring-UNIQUAC, Eyring-Wilson, NRTL, UNIQUAC and Heil models have been applied to the binary systems. [ABSTRACT FROM AUTHOR]

Highlights • A new, simple universal correlation that predicts the onset of nucleation temperature following a rapid isobaric heating process, is developed. • The correlation predicts the nucleation temperature, as a function of the heating rate, based on the saturation temperature and on the homogeneous nucleation temperature. • The predictions are validated for different types of liquid: water, methanol, ethanol (polar) and heptane and toluene (non-polar) at one atm. [ABSTRACT FROM AUTHOR]

We present a Monte Carlo simulation study of the compression of helical Yukawa rods under isobaric conditions. The model is a chiral liquid crystal mesogen, which mimics, for instance, cellulose nanocrystals. It has several parameters (e.g. surface charge and internal pitch), which influence the compression route and the final structure. The strongest dependence of the structure of the condensed phase is found for the internal pitch of the charge helix: decreasing the internal pitch reduces the maximum density under otherwise equal conditions. [ABSTRACT FROM AUTHOR]

Three imidazolium-based ionic liquids: 1-methy-3-methylimidazolium dimethylphosphate ([MMIM][DMP]), 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) and 1-butyl-3-methylimidazolium dibutylphosphate ([BMIM][DBP]) were used as entrainers to separate acetonitrile + ethanol mixtures. Isobaric vapor-liquid equilibrium (VLE) data were measured at 101.3 kPa. Addition of ionic liquids (ILs) produced a crossover effect on the VLE of the acetonitrile + ethanol system and the azeotropic phenomenon of acetonitrile and ethanol could be eliminated as the mole fraction of ionic liquids reaches a certain value. The separation performance of the three ILs follows the order of [BMIM][DBP] > [EMIM][DEP] > [MMIM][DMP]. Finally, the experimental VLE data were well fitted with the nonrandom two-liquid (NRTL) model. [ABSTRACT FROM AUTHOR]

The ionic liquids 1-methyl-3-octylimidazoliumbis (trifluoromethylsulfonyl)imide ([OMIM][Tf 2 N]) and 1,2-dimethyl-3-octylimidazolium bis(trifluoromethylsulfonyl)imide ([OMMIM][Tf 2 N]) were utilized as extractive distillation entrainers to make methanol as the volatile component for the separation of the azeotropic mixture of methanol and methyl acetate. Isobaric VLE data for the methanol (1) + methyl acetate (2) + [OMIM][Tf 2 N] and methanol (1) + methyl acetate (2) + [OMMIM][Tf 2 N] were measured at 101.3 kPa. The experimental data were correlated by NRTL model and UNIFAC model, and the NRTL model is more accurate. Both [OMIM][Tf 2 N] and [OMMIM][Tf 2 N] produce notable salting-out effects and make methanol as the volatile component, and the azeotropic point of methanol + methyl acetate can be eliminated if the mole fraction of [OMMIM][Tf 2 N] or [OMIM][Tf 2 N] is greater than 0.4. The mechanism of [OMMIM][Tf 2 N] and [OMIM][Tf 2 N] to improve the relative volatility of methanol to methyl acetate were investigated, and the salting-out effects of [OMMIM][Tf 2 N] is a little larger. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • New operational mode of ion preparation trap used for multi-reflection time-of-flight mass spectrograph. • Improved method for determination of ion mass for spectral peaks outside the nominal mass bandwidth of a multi-reflection time-of-flight mass spectrograph. • Accurate relative precision of 10−7 can be obtained even without isobaric reference ion. Abstract We introduce a new concomitant referencing mode for operating a multi-reflection time-of-flight mass spectrograph (MRTOF-MS), wherein the reference and analyte ions are interleaved on a cycle by cycle basis. Using this mode, we demonstrate an improved technique for performing wide bandwidth mass measurements via MRTOF-MS. This new technique offers a simplified analysis and high accuracy. [ABSTRACT FROM AUTHOR]

Isobaric vapor-liquid equilibrium data have been measured for the ternary system ethanol + hexane + 2,5 – dimethylfuran at 94 kPa and in the temperature range 330–344 K. Equilibrium determinations were performed in a vapor-liquid equilibrium still with circulation of both phases. The dependence of interfacial tensions of the ternary mixture on concentration was also experimentally determined at atmospheric pressure and 298.15 K, using the maximum differential bubble pressure technique. From the experimental results, it follows that the ternary mixture exhibits positive deviation from ideal behavior. Furthermore, the determined interfacial tensions exhibit negative deviations from the linear behavior, and ternary aneotropy is observed. The vapor-liquid equilibrium (VLE) data of the ternary mixture past the consistency test and were well correlated by Redlich–Kister expansion and predicted by the nonrandom two-liquid (NRTL), Wilson and universal quasichemical (UNIQUAC) activity coefficient models using binary parameters only. The interfacial tensions (IFT) were smoothed using the Myers-Scott expansion, showing an important contribution of parameters that describe three-body interactions, thus suggesting that the ternary interfacial tensions data cannot be initially predicted from the binary contributions. The experimental isobaric VLE and isothermal IFT data of the ternary mixture were accurately characterized by applying the linear square gradient theory to the Peng–Robinson Stryjek–Vera equation of state (EoS) appropriately extended to mixtures by means of the modified Huron–Vidal mixing rule. This model allows directly transferring the experimental excess Gibbs energy function to the EoS model for equilibrium and interfacial tension calculation purposes. This theoretical framework shows that both experimental VLE and IFT data can be accurately predicted by using binary contributions and provide a route to interpolate values phase equilibrium and interfacial tension. [ABSTRACT FROM AUTHOR]

Abstract: BACKGROUND: The types and quantity of proteins vary widely between bovine and human milk, with corresponding differences in free and hydrolytic amino acids. In this study, the free and hydrolytic amino acids of bovine and human colostrum were for the first time qualitatively and quantitatively determined using isobaric tags for relative and absolute quantification technology combined with liquid chromatography tandem mass spectrometry detection. RESULTS: Total free amino acid content was 0.32 g L−1 and 0.63 g L−1 in bovine and human colostrum respectively, with free amino acid content in human colostrum twice that of bovine colostrum. However, total hydrolytic amino acid content was 4.2 g L−1 and 2.2 g L−1 in bovine and human colostrum respectively. We found that the hydrolytic amino acid content in bovine colostrum was higher than that in human colostrum; however, the amount of free amino acids and the overall amino acid content in human colostrum were respectively substantially higher and more varied than in bovine colostrum. CONCLUSION: Our findings revealed differences between bovine and human colostrum, with these data providing the basis for further research into amino acid metabolomics and infant formula. © 2018 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

We have modeled the genesis of primary mantle-derived magma to explore the controls exerted on its Ni-Cu ore potential by water content, pressure, and mantle potential temperature (Tp). During decompression melting, Ni concentration in primary magma decreases with an increasing degree of melting, which is in contradiction to long-held understanding obtained from previous isobaric melting models. Pressure exerts a first-order control on the ore potential of primary plume-derived melt, such that plumes rising beneath thick lithosphere with melting paths terminating at relatively high pressure generate Ni-rich melts. Additionally, as plumes with higher Tp produce more Ni-rich melt at a higher pressure, the magmatism related to hotter plume-centers may have the greatest ore potential. On the other hand, the strong dependence of Cu behavior upon the presence or absence of residual sulfide is partly countered in decompression melting. Significant influences of mantle-contained water on Ni and Cu partitioning are restricted to low-degree melting. While release of H2O in lithosphere delamination may trigger voluminous magmatism, the Ni concentration in the melt is far lower than in melt generated from plumes. Furthermore, if isobaric melting dominates when the subcontinental lithospheric mantle (SCLM) is heated by underlying hotter plumes, the plume-lithosphere interaction plays no active role in the Ni ore potential of primary magma because derived melt volumes are relatively small. In subduction zones, flux-melting of the mantle wedge tends to generate cool Ni-poor melts, however hot subduction zones may produce magmas with increased metal concentrations. Overall, the anticipated ranges of Ni contents in primary melts are strongly controlled by tectonic setting, with a range of 100–300 ppm in subduction zones, 230–450 ppm in mid-ocean ridges, and 500–1300 ppm in plume suites. There are only minor differences in the Cu concentrations of primitive magmas generated from diverse tectonic settings, despite the variations in Cu partitioning behaviors. [ABSTRACT FROM AUTHOR]

Isobaric vapor - liquid equilibrium (VLE) data for the binary system of ethanol + dimethyl carbonate (DMC) and the ternary systems of ethanol + DMC + 1-hexyl-3-methylimidazolium bis[(trifluoromethyl) sulfonyl] imide ([HMIM][NTf 2 ]) and ethanol + DMC + 1-butyl-3-methylimidazolium bis[(trifluoromethyl) sulfonyl] imide ([BMIM][NTf 2 ]) were obtained by using a modified Othmer still at a constant pressure of 101.3 kPa. The experimental results indicated that both [HMIM][NTf 2 ] and [BMIM][NTf 2 ] had a notable effect on the azeotropic system of ethanol - DMC. The NRTL model was used in this work to correlate VLE data and the calculated data agreed well with the experimental value. The minimum mole fractions of [HMIM][NTf2] and [BMIM][NTf2] needed to eliminate azeotrope were 0.125 and 0.170 calculated by NRTL model, respectively. And the [HMIM][NTf2] was found to be a better candidate of entrainer for separating the ethanol - DMC azeotrope. [ABSTRACT FROM AUTHOR]

A 2D-LC system coupled with a TOF mass spectrometer has been evaluated for its capabilities to provide enhanced characterization of oligonucleotide impurities. To address loop limitations in the total volume (40 μL) sampled across 1D peaks, a column trap was incorporated between the 1D and 2D columns. The main advantages of the column trap include reduction of the total number of sequential 2D runs required to fully sample broad 1D peaks, and most importantly, reduction of the error in quantitative determination of the components in broad 1D peaks by avoiding the numerical stitching of data from several 2D runs. Comprehensive RP x IP provided orthogonal separation despite its lower 1D resolution. In contrast, IP x IP did not provide orthogonal separation. RP x IP using the direct on-line extended heart-cutting system with the column trap showed additional benefits, in the elimination of off-line fractionation and sample handling errors and was successfully applied in a pH stability study of a crude oligonucleotide. SAX x IP successfully separated the isobaric “n+16” doublet of the “n + O” and “[n + S-O]” impurity species, a feat not currently possible by mass spectrometry alone or 1D-LC, demonstrating the importance of the added capabilities of the 2D-LC approach. [ABSTRACT FROM AUTHOR]

Over the past decade, chemical labeling with isobaric tandem mass tags, such as isobaric tags for relative and absolute quantification reagents (iTRAQ) and tandem mass tag (TMT) reagents, has been employed in a wide range of different clinically orientated serum and plasma proteomics studies. In this review the scope of these works is presented with attention to the areas of research, methods employed and performance limitations. These applications have covered a wide range of diseases, disorders and infections, and have implemented a variety of different preparative and mass spectrometric approaches. In contrast to earlier works, which struggled to quantify more than a few hundred proteins, increasingly these studies have provided deeper insight into the plasma proteome extending the numbers of quantified proteins to over a thousand. [ABSTRACT FROM AUTHOR]

This study presents a method for high-precision stable potassium (K) isotope analysis using High-Resolution Multi-Collector Inductively Coupled Plasma Mass Spectrometry (HR-MC-ICPMS). Dry and cold plasma is used to suppress the formation of argon hydrides that are direct isobaric interferences on K isotopes. The residual 40 Ar 1 H + beam is resolved from 41 K + by using pseudo-high resolution mode, providing interference-free shoulders of 39 K + and 41 K + for isotopic measurements. Precision of better than 0.06‰ (95% confidence interval) has been routinely achieved based on multiple measurements of pure K standard solutions and rock standards over a six-month period. Mismatches in K concentration (up to 20%) and acid molarity (up to 67%) between samples and bracketing standards, as well as the presence of substantial amount of matrix element Rb, do not significantly affect the analytical precision and accuracy. Our study documents that high-precision K isotope analysis can be routinely achieved for a wide variety of natural samples by HR-MC-ICPMS, which makes it possible for using K isotopes to trace major geological processes. [ABSTRACT FROM AUTHOR]

Background/Aims: C reactive protein (CRP) levels are elevated in many diseases, including malignant tumors and cardiovascular disorders. In this study, the protein interaction network for CRP was evaluated to determine the importance of CRP and its interacting proteins in the molecular pathogenesis of hepatocellular carcinoma (HCC). Methods: Isobaric tags for relative and absolute quantitation (iTRAQ) and mass spectrometry were used to identify CRP interacting proteins in SMMC7721 cells. Moreover, Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) were used to evaluate enriched genes and pathways for differentially expressed genes using DAVID and WebGestalt. Co-immunoprecipitation and western blot analyses were employed to assess interactions between CRP and KRT8, ANXA2, ENO2, and HSP90B1. Results: In total, 52 proteins that interact with CRP were identified. A GO analysis suggested that most of the interacting proteins were involved in CRP complexes and regulated metabolic processes. A KEGG pathway analysis suggested that most CRP-interacting proteins contribute to the TRAIL signaling pathway, Class I PI3K/Akt signaling pathway, plasma membrane estrogen receptor signaling, Nectin adhesion pathway, and S1P1 pathway. Immunoprecipitation and western blot analyses revealed interactions between CRP and KRT8, ANXA2, ENO2, and HSP90B1. Conclusions: iTRAQ based proteomic profiling revealed the network of CRP interacting proteins. This network may activate the PI3K/Akt signaling pathway, thereby contributing to the pathogenesis of HCC. [ABSTRACT FROM AUTHOR]

A set of empirical formulae have been proposed to calculate the α -decay half-lives from ground state to ground state transitions of 356 nuclei classified to different set of e–e, e–o, o–e and o–o isotopes. Within these formulae, modification of the previous set of Royer expressions were done by introducing three different physical terms, including the orbital angular momentum and isobaric asymmetry factors. The predicted α -decay half-lives compared with those adopted by former proposed models for the depended experimental data, and significant improvements were noticed for all the studied sets of isotopes. [ABSTRACT FROM AUTHOR]

Many things, such as tilt effect of the piston and cylinder assembly (PCA), temperature, air buoyancy, etc., significantly affect pressure measurement results when using a pressure balance in a high-pressure measurement environment. These effects can not only increase the uncertainty of the effective area determination but also cause problems in the performance of the pressure balance. Among the above effects, the tilt of the PCA is one of the significant uncertainty sources to be considered in the calibration. In the case of two pressure balances that have exchangeable PCAs, most uncertainty sources could be eliminated by exchanging two PCAs and averaging two calibration results because symmetric behaviors can be theoretically obtained. To investigate the above effects, an oil-operated pressure balance was used to calibrate another identical pressure balance with an exchangeable PCA up to 500 MPa. Before the calibration, the vertical condition of the PCA close to the gravitational axis was determined using a precise pressure gauge by calibrating it according to the tilt angle of the pressure balance. In the case of a marginal tilt angle of the PCA, the calibration results of a cross-float method before and after exchanging two PCAs, had symmetric behaviors, but they did not follow a cosine effect. The results could be dependent on pressure, piston materials, and PCA adoption methods. In conclusion, the distortion coefficient could be changed due to the tilt since the central piston axis is not coincident with one of the cylinder anymore. [ABSTRACT FROM AUTHOR]

Abstract: The isobaric tags for relative and absolute quantitation (iTRAQ) were applied to identify differentially expressed proteins (DEPs) in Litopenaeus vannamei in response to different virulence white spot syndrome virus infection. A total of 2780 unique peptides corresponding to 754 proteins were identified. The number of significant differentially expressed proteins was 161, including 38 up‐regulated ones and 123 down‐regulated ones in low‐virulence infection library compared with normal‐virulence infection library. Gene Ontology function annotation indicated that the differentially expressed proteins mainly participated in the biological process. Subcellular location classification showed that the largest distribution of differentially expressed proteins was found in the cytoplasm in both down‐regulated and up‐regulated proteins. Kyoto encyclopaedia of genes and genomes analysis revealed that most of the differentially expressed proteins were involved in carbon metabolism. Moreover, three metabolic pathways, including carbon metabolism, inositol phosphate metabolism, and fructose and mannose metabolism, were significantly affected. Our findings offered a better understanding of the host response to different virulence white spot syndrome virus infection. Significance and Impact of the Study: White spot syndrome virus (WSSV) is one of the most harmful pathogens in shrimp farming. Previous studies have shown that genetic variations of white spot syndrome virus cause the strains of different virulence. The hosts also show different self‐regulation when infected by different viruses. A better understanding of host response to white spot syndrome virus will help elucidate the virulence and pathogenesis of this unique pathogen. [ABSTRACT FROM AUTHOR]

Established analytic methods for the quantification of phorbol esters (PE), which are some toxic components in Jatropha curcas L., include HPLC with UV‐detection with the commercially available phorbol myristate acetate (PMA) as internal standard or HPLC coupled with MS detection with an external calibration, mostly also with PMA. The differences in the fatty acid side chains and connection to the base structure of PMA compared to PE leads to different UV absorption and MS ionization effects and cause problems for exact quantitative measurements. In this paper, a method is presented which combines both detection types and shows differences between both results. For this purpose, an extraction routine is performed on a PE‐containing seed oil to get a PE standard in high purity, which was used for a standard addition method on two real J. curcas oil samples, derived from Ghana and Mexico. Furthermore, a detection window of ±10 ppm for the high accurate ToF‐MS detection is set to eliminate isobaric interferences from co‐eluting material. Method evaluation of inter‐ and intra‐day variance as well as the recovery rate are performed and determined. With this method a limit of detection of 62 ng mL−1 (UV) and 11 ng mL−1 (MS) can be achieved. Practical Applications: Due to the good biological and technical properties of Jatropha curcas L., its seed oil seems perfect for the application as biodiesel feedstock. The toxicity on the other hand could cause problems when converting side products from the oil production to products of higher value. With the here described method an accurate and precise analysis procedure for the quantification of the toxic compounds namely, phorbol esters, could be applied for toxicity studies or routine checks in industry which is converting plant material from J. curcas, so that no toxic material is used for example as animal feed. In this paper, an exact and robust analysis method is described for the quantification of phorbol esters (PE) in Jatropha curcas L. seed oil. This method procedure includes the extraction of PE in methanol, chromatographic separation on a reverse phase C18 HPLC column and the quantification by standard addition method. For the standard addition method a highly pure PE standard is used, which is extracted and purified by semi preparative HPLC right before the measurements. The used detector for identification and quantification is UV set at 280 nm and ESI‐ToF‐MS with a ±10 ppm mass difference of the deprotonated and formate adduct pseudo molecular ion of PE. [ABSTRACT FROM AUTHOR]

CO adsorption—as a molecular probe—was studied by transmission IR spectroscopy on pre-reduced Pd and bimetallic PdZn nanoparticles. Palladium was supported (2 wt% Pd) on pure CeO2, ZnO and a ZnO-CeO2 composite (atomic ratio Zn:Ce = 1:2). The Pd 3d5/2 binding energy shift, together with the formation of metallic zinc were consistent with the development of a PdZn alloy over the zinc-containing supports at increasing reduction temperature, as revealed by XPS. Following H2 reduction at 623 K the bimetallic particles showed only linear CO adsorption (COL) at initial contact time (10 Torr CO, 298 K), giving rise to a convoluted IR band ascribed to different Pd sites, where it was assumed that the Pd-Pd distances were larger than for pure Pd crystallites, indicating the presence of a PdZn alloyed surface. However, for longer exposure time to CO and/or higher superimposed pressure, the appearance of bridge and hollow coordinated CO (COB and COH, respectively) on the Pd sites suggested the degradation of the PdZn surface alloy, most likely due to the segregation of Pd surface patches. The temperature-programmed, dynamic isobaric adsorption of CO (TPA-CO), under flowing CO(1%)/He on the catalysts pre-reduced at 623 K (that is, for similar conditions to those found in the methanol steam reforming—MSR-process) showed faster desorption of COL as compared to COB + COH species for supported Pd/CeO2, as expected. However, the TPA-CO results on Pd/ZnO-CeO2 were atypical: even under the superimposed, low CO partial pressure, and for a temperature range similar to those found at high methanol conversion in the MSR reaction, the PdZn bimetallic surface nature was recovered, which could be an explanation of the good selectivity to CO2 of Pd/ZnO-based catalysts and—in particular—of the catalytically stable Pd/ZnO-CeO2 materials.Graphical Abstract: [ABSTRACT FROM AUTHOR]

Three first-order finite volume element methods, namely, conforming, nonconforming, and discontinuous Galerkin schemes for Stokes equations, are analyzed and compared using the medius analysis. The latter analysis is based on a combination of arguments from a priori and a posteriori error analyses under no extra regularity assumptions on the weak solution. Best-approximation results for the energy norms hold in all cases and allow for comparison results up to generic equivalence constants and higher-order data oscillation of the applied volume forces with little modification for different pressure approximations. A priori and a posteriori analyses of discontinuous Galerkin finite volume element methods with SIPG, IIPG, NIPG are included for completeness. [ABSTRACT FROM AUTHOR]

A High Pressure Automated Lag Time Apparatus (HP-ALTA) was used to measure the nucleation curves of Structure I (sI) – forming methane hydrate. The instrument applied a large number of constant cooling ramps to a quiescent water sample contained in a glass sample cell under isobaric conditions and recorded maximum achievable subcooling distributions. Survival curves were constructed from the measured data and nucleation curves were derived from the survival curves using the model-independent method we had recently devised. The convergence of nucleation rates with the number of experimental runs was observed after approximately 400 runs which suggests that sampling of 400 nucleation events is sufficient for the unambiguous determination of the nucleation curves. The impact of the experimental cooling rates and the approximations used in the derivation of the nucleation curves was also assessed in details. Importantly, the derived nucleation curves continuously covered over a range of 15 K. The obtained nucleation curves were then compared to the nucleation rates of methane hydrate measured at several subcoolings by Makogon and analyzed by Kashchiev and Firoozabadi. Our nucleation curves yielded nucleation rates that were broadly similar to but somewhat lower than those of Makogon and Kashchiev and Firoozabadi at the relevant subcoolings. [ABSTRACT FROM AUTHOR]

The orbital period changes of two low-mass-ratio and deep-contact binaries, FN Cam and KN Per, are investigated by using all available times of light minimum taken from the databases and literature. It is found that the orbital periods of FN Cam and KN Per show secular increase at a rate of P ˙ = 4.38 × 10 − 7 days year − 1 and P ˙ = 4.18 × 10 − 7 days year − 1 , respectively. The secular period increase suggests that FN Cam and KN Per are undergoing continuous mass transfer from the less massive secondary component to the more massive primary one. A statistical analysis of 53 low-mass-ratio and deep-contact binaries indicates that all of them should contain at least a continuous period change (secular increase/decrease or cyclic oscillation). Moreover, the rates of the secular period variations can be at a common level of P ˙ ∼ 10 − 7 days year − 1 . In addition, the cyclic period oscillation has been detected for only 43% of sample stars, which indicates that it should be not popular for all low-mass-ratio and deep-contact binaries. [ABSTRACT FROM AUTHOR]

This letter reports a first quantitative analysis of the contribution of higher partial waves in the charge symmetry breaking reaction d d → 4 He π 0 using the WASA-at-COSY detector setup at an excess energy of Q = 60 MeV . The determined differential cross section can be parametrized as d σ / d Ω = a + b cos 2 ⁡ θ ⁎ , where θ ⁎ is the production angle of the pion in the center-of-mass coordinate system, and the results for the parameters are a = ( 1.55 ± 0.46 ( stat ) + 0.32 − 0.8 ( syst ) ) pb / sr and b = ( 13.1 ± 2.1 ( stat ) − 2.7 + 1.0 ( syst ) ) pb / sr . The data are compatible with vanishing p -waves and a sizable d -wave contribution. This finding should strongly constrain the contribution of the Δ isobar to the d d → 4 He π 0 reaction and is, therefore, crucial for a quantitative understanding of quark mass effects in nuclear production reactions. [ABSTRACT FROM AUTHOR]

Metabolite interferences represent a major risk of inaccurate quantification when using LC–MS/MS bioanalytical assays. During LC–MS/MS bioanalysis of BMS-919194, a phosphate ester prodrug, in plasma samples from rat and monkey GLP toxicology studies, an unknown peak was detected in the MRM channel of the prodrug. This peak was not observed in previous discovery toxicology studies, in which a fast gradient LC–MS/MS method was used. We found out that this unknown peak would co-elute with the prodrug peak when the discovery method was used, therefore, causing significant overestimation of the exposure of the prodrug in the discovery toxicology studies. To understand the nature of this interfering peak and its impact to bioanalytical assay, we further investigated its formation and identification. The interfering compound and the prodrug were found to be isobaric and to have the same major product ions in electrospray ionization positive mode, thus, could not be differentiated using a triple quadrupole mass spectrometer. By using high-resolution mass spectrometry (HRMS), the interfering metabolite was successfully identified to be an isobaric sulfate metabolite of BMS-919194. To the best of our knowledge, this is the first report that a phosphate prodrug was metabolized in vivo to an isobaric sulfate metabolite, and this metabolite caused significant interference to the analysis of the prodrug. This work demonstrated the presence of the interference risk from isobaric sulfate metabolites to the bioanalysis of phosphate prodrugs in real samples. It is critical to evaluate and mitigate potential metabolite interferences during method development, therefore, minimize the related bioanalytical risks and ensure assay quality. Our work also showed the unique advantages of HRMS in identifying potential metabolite interference during LC–MS/MS bioanalysis. [ABSTRACT FROM AUTHOR]

Abstract: Background: Some consider that patients with visceral hypersensitivity may represent a separate entity within the IBS population not only from a pathophysiological but also from a clinical perspective. The aim of this prospective exploratory study was to assess whether characteristics of abdominal pain in IBS patients could be suggestive of hypersensitivity. Methods: This prospective study included consecutive IBS patients selected by Rome III criteria. Validated scores (IBS‐SSS, Bristol stool scale, HADS) were used to phenotype patients who were also asked to describe the main location of their abdominal pain on a simple image (abdomen divided into 6 zones). Progressive isobaric rectal distensions were performed to demonstrate, with the ascending method of limits, allodynia (pain threshold lower than 24 mmHg). Key Results: Fifty patients (women: 72%), 42.6 ± 15.7 years old, were included. Sub‐types were IBS‐D, IBS‐C and IBS‐M in 58%, 22% and 20% of cases, respectively. Allodynia was present in 18% of cases. Neither IBS‐SSS nor intensity of pain was predictive of hypersensitivity. In hypersensitive patients, pain was more often located in one of the two iliac fossa (P = 0.02) and located outside these areas in only 11% of cases. The sensitivity and the specificity of this pain location to differentiate hyper from normosensitive patients were 0.89 and 0.59, respectively. Conclusions & Inferences: The location of pain is different between hyper and normosensitive IBS patients. Pain located outside one of the two iliac fossa suggests that the patient is normosensitive. [ABSTRACT FROM AUTHOR]

Aortic pressure (P_a) is important for diagnosis of cardiovascular diseases, but it cannot be directly measured by noninvasive means. We present a method for its estimation by modeling arterial system as multichannel Weiner system with linear finite impulse response filter accounting for larger arteries transmission channel and nonlinear memoryless function block accounting for all nonlinearities due to narrowing of arteries, branching and visco-elastic forces. With this structure when pressure waveforms are measured from two distinct peripheral locations, multichannel blind system identification (MBSI) technique can be used to estimate common input pressure signal or P_a . Nonlinear MBSI method was employed on previously acquired human hemodynamic measurements (seven datasets); results show P_a can be accurately derived. This method by nature is self-calibrating to account for any interpersonal, along with intrapersonal, vascular dynamics inconstancy. Besides Pa estimation, the proposed MBSI method also allows extraction of system dynamics for vascular channels. [ABSTRACT FROM AUTHOR]

Isobaric interference is a major limitation of secondary ion mass spectrometry. We developed a simple correction method for polyatomic mass interferences from lead in isotope ratio measurements of uranium. Lead-generated isobars were measured to determine their formation rates relative to lead isotopes. The rates were used to mathematically subtract the isobar contributions from the signal intensities in the uranium mass range. The correction method was successfully verified using mixed uranium-lead samples (oxide powder and solution-dried residue). [ABSTRACT FROM AUTHOR]

The androgenic gland produces hormones that play crucial roles in driving male sexual development. In this study, we investigated the regulatory proteins and pathways affecting male sexual development of M . nipponense , by analyzing the proteomes of their androgenic glands during their reproductive and nonreproductive seasons using isobaric tags for relative and absolute quantitation (iTRAQ). A total of 13 sex-related protein homologs out of 999 total proteins were identified in the proteome of M . nipponense based on comparisons with the published literature. A total of 32 proteins were differentially expressed in the androgenic gland between the reproductive and nonreproductive seasons of M . nipponense . However, only 10 differentially expressed proteins (DEPs) were annotated in the Nr, COG, GO, and KEGG databases. Other non-annotated DEPs may also play vital roles in the male sexual development of M . nipponense . The qPCR analysis indicated that the mRNA expression patterns of the 10 annotated DEPs were consistent with that determined by iTRAQ analysis. Additional qPCR analysis of the 10 DEPs in testes, ovaries, and androgenic glands showed that Gem, Ferritin, and Rev3 were highly expressed in the androgenic gland, implying importance in male sexual development, given the important role of the androgenic gland in male differentiation and development in many crustacean species. Our study provided valuable information about DEPs in androgenic glands between reproductive and nonreproductive seasons for M . nipponense and identified their potential roles in male sexual development, which will improve our understanding of the development process in both M . nipponense and other crustaceans. [ABSTRACT FROM AUTHOR]

Two different isobar separation techniques were tested for the detection of the long-lived fission product 93 Zr ( T 1 / 2  = 1.64  ·  10 6  a) using Accelerator Mass Spectrometry (AMS), i.e. a passive absorber and a gas-filled magnet, respectively. Both techniques were used in combination with a Time-of-Flight path for the identification of the stable neighboring isotopes 92 Zr and 94 Zr. The passive absorber was represented by a stack of silicon nitride foils for high flexibility regarding the thickness for optimal isobar separation. Ion beams with a large variety of energies, between 80 and 180 MeV, were provided for this experiment by the tandem accelerator at the Maier-Leibnitz Laboratory in Garching, Germany. With these beams, the stopping powers of 93 Zr and 93 Nb as a function of energy were determined experimentally and compared to the results obtained with the simulation program SRIM. Considerable discrepancies regarding the energy dependence of the two stopping power curves relative to each other were found. The lowest detection limit for 93 Zr achieved with the passive absorber setup was 93 Zr/Zr = 1  ·  10 −10 . In comparison, by optimizing the gas-filled magnet set-up, 93 Nb was suppressed by around six orders of magnitude and a detection limit of 93 Zr/Zr = 5  ·  10 −11 was obtained. To our knowledge, these results represent the lowest detection limit achieved for 93 Zr until now. [ABSTRACT FROM AUTHOR]

Isobaric volumetric heat capacities of aqueous solutions of K4Fe(CN)6, K3Fe(CN)6, K3Co(CN)6, K2Ni(CN)4, and KAg(CN)2 have been measured at 298.15 K over the approximate concentration range 0.02 to 0.4 mol·kg-1 using a Picker flow calorimeter. These data were combined with measured densities to calculate the corresponding apparent molar isobaric heat capacities, Cpϕ. The values so obtained were fitted as a function of concentration using an extended Redlich-Rosenfeld-Meyer-type equation to provide the standard state (infinite dilution) quantities, Cpϕ∘, for each salt. The Cpϕ values for all the salts studied showed similar dependences on concentration, with a slight upward curvature at higher molalities, possibly due to anion aggregation. Values of Cpϕ∘ for the aquated cyanometallate anions were estimated using the tetraphenylphosphonium tetraphenylborate extrathermodynamic assumption and were little affected by ion size but were strongly dependent on ionic charge, ranging from -191 J·K-1·mol-1 for [Fe(CN)6]4-(aq) to +178 J·K-1·mol-1 for [Ag(CN)2]-(aq). This indicates that the differences between the anions are mostly due to their effect on the surrounding water molecules. [ABSTRACT FROM AUTHOR]

In this work, the isobaric vapor-liquid equilibrium (VLE) data for ethyl acetate + propyl acetate, ethyl acetate + propylene carbonate, and propyl acetate + propylene carbonate systems were measured at a pressure of 101.3 kPa by a modified Rose vapor recirculating-type equilibrium still. The experimental results show that no azeotrope was detected between the three binary systems. Two thermodynamic consistency tests of Herington and van Ness were employed to check the experimental data, respectively. The measured VLE data were correlated by Wilson, universal quasichemical, and nonrandom two-liquid models. The calculated root-mean-square deviation values of the equilibrium temperature and vapor phase mole fractions are not more than 1.07 and 0.0113, respectively. The relative volatilities were calculated and the deviations between the experimental data and Wilson model calculations were compared. All the correlated results are in good agreement with the measured data. Meanwhile, the binary interaction parameters were regressed by the three models for all the binary systems. [ABSTRACT FROM AUTHOR]

We describe a strategy for performing canonical and isothermal-isobaric ensemble hybrid Monte Carlo (HMC) simulations with the widely-used Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics (MD) software package. The overall workflow for the HMC simulations is handled using an external Python driver script, which invokes LAMMPS’ library interface to perform numerically intensive tasks such as MD integration. We document several rigorous consistency checks that have been used to validate our HMC implementation. We also demonstrate that our approach can be readily extended to implement biased HMC sampling schemes for computing free energies. Codes and input files from the documented examples are available on the web. • A strategy for performing canonical and isothermal-isobaric ensemble hybrid Monte Carlo (HMC) simulations with the widely-used LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics (MD) software package is presented. • The overall workflow for the HMC simulations is handled using an external Python driver script, which invokes LAMMPS’ library interface to perform numerically intensive tasks. • This approach is extended to implement biased HMC sampling schemes for computing free energies. [ABSTRACT FROM AUTHOR]

The effect of pressure on the flash point (FP) of various fuels (methanol, ethanol, acetone, ethyl acetate, n-hexane, n-octane, benzene, toluene) and their binary mixtures (ethanol-acetone, ethanol-n-octane, methanol-hexane) has been quantified. It has been found that the FP significantly decreases with decreasing pressure. In particular, in going from 1 atm to 0.4 atm, the FP decreases of about 10 °C for all the pure substances investigated. This means that, when dealing with industrial processes operated at pressure lower than 1 atm, the FP present on the material safety data sheet is not conservative since it is measured at 1 atm. A unique equation for evaluating the FP at different pressures starting from the value at atmospheric pressure has been proposed and validated. This equation applies to both pure substances and their binary mixtures, both ideal and non-ideal. [ABSTRACT FROM AUTHOR]

In this paper, experimental isobaric excess molar enthalpies for the binary mixtures of R-fenchone with butan-1-ol or pentan-1-ol at four temperatures (283.15, 298.15, 313.15 and 328.15) K and atmospheric pressure are reported over the entire composition range. They have been fitted to the Redlich–Kister equation at each temperature. Excess molar enthalpies are positive in all cases, being slightly greater for the mixture with pentan-1-ol than for the mixture with butan-1-ol. These positive values of the excess molar enthalpy suggest the predominance of both the effect due to hydrogen bond breaking and physical interactions over the interaction between dissimilar molecules in the mixture. Finally UNIFAC (Dortmund) method and the Quantum Continuum Method COSMO-RS have been used to predict the excess molar enthalpies. Better predictions are obtained in the case of the UNIFAC model. These experimental and modeling results obtained for excess molar enthalpies together with our previously reported ones are jointly discussed to cover binary mixtures containing R-fenchone with short chain alkan-1-ols (C 2 –C 5 ). [ABSTRACT FROM AUTHOR]

The dynamic mechanical responses and progressive damage process of the three-dimensional angle-interlock woven composites (3DAWC) under repeated transverse impacts were investigated experimentally and numerically. Hopkinson pressure bar apparatus incorporating with a high-speed camera were employed to conduct impact tests and to illustrate damage development characteristics. Based on actual geometrical architecture of the 3D woven preform, a mesoscopic scale finite element model considering the interface was established to analyze the transient deformation process and damage mechanisms of 3DAWC. The interfacial failure, matrix cracking and yarn fracture were captured through the finite element analysis model and show good correlation with experimental observations. The study suggests that although the through-thickness binder yarns can improve the delamination resistance of 3D textile composites, the undulation of yarns caused stress concentration and buckling instability under compression and further kinking failure and matrix cracking. [ABSTRACT FROM AUTHOR]