A modern approach to the solution and analysis of the Simha-Somcynsky model for the description of pressure-volume-temperature properties of polymer fluids

We revisit the Simha-Somcynsky model of polymer fluids with the purpose of developing novel theoretical and computational approaches to simplify and speed up its solution as well as the fitting of experimental data, and decrease its level of mathematical complexity. We report a novel method that allows us to solve one of the two equations of the model exactly, thus putting the level of mathematical difficulty on a par with the one of other models for polymer fluids. Moreover, we describe a computational algorithm capable of fitting all five parameters of the model in an unbiased way. The results obtained reproduce literature results and fit experimental pressure-volume-temperature and solubility parameter data for three polymers very accurately. Moreover, the new techniques allow for the investigation of the model at very low temperatures. Unexpectedly, the model predicts behaviors that could be interpreted as a glass transition, as routinely observed in dilatometry and differential scanning calorimetry, and a glass phase. We compared the predicted and experimental T g’s for cis poly(1,4-butadiene) and found an excellent quantitative agreement.     

Determining the permeability of organic solvents through PVC pipes using a direct SPME model

The permeability of aromatic hydrocarbons, i.e. BTEX and styrene, through PVC pipes was investigated using a 6-cm pipe-bottle model with direct solid-phase microextraction (SPME) sampling. It was found that an aromatic hydrocarbon with a large molecular size or low polarity may be less permeable through PVC pipes. In addition, the diffusion coefficients of BTEX and styrene in PVC pipes ranged from 4.87 to 7.64 × 10⁻⁸ cm²/s. According to the simulation results of a one-dimensional diffusion model, it is speculated that diffusion transport of benzene and toluene in PVC pipes may have non-Fickian behavior. The advantage of using the innovated test model is that SPME provides a nondestructive analytical means to monitor the concentrations of organic compounds in pipe-water. Therefore, the pipe-bottle model developed herein has potential applications in determining the resistance of polymeric pipes to permeation by solvents in the aqueous solution.     

Stress memory polymers

Like shape memory polymers, a novel phenomenon of stress memory was shown in which the stress of a material can respond to an external stimulus. This concept was further enlightened by a switch‐spring‐frame model that would eliminate the limitation of existing models which overlooked the stimulus responsive nature of such polymers. The discovery being reported in this article was stemmed from a real case study into shape memory polymer fibers in compression stocking for varicose veins. The breakthrough of stress memory enabled researchers to develop applications needing stimuli‐responsive forces, which can broaden the horizon of such smart polymers in emerging smart products in many multidisciplinary fields such as sensors, stress garments, and massage devices, electronic skins, and artificial muscles. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 893–898     

Comparison of implicit and explicit AUSM‐family schemes for compressible multiphase flows

This paper makes the first attempt of extending implicit AUSM‐family schemes to multiphase flow simulations. Water faucet, air–water shock tube and oscillating manometer problems are used as benchmark tests with the generic four‐equation two‐fluid model. For solving the equations implicitly, Newton's method along with a sparse matrix solver (UMFPACK solver) is employed, and the numerical Jacobian matrix is calculated. Comparison between implicit and explicit AUSM‐family schemes is presented, indicating that similarly accurate results are obtained with both schemes. Furthermore, the water faucet problem is solved using both staggered and collocated grids. This investigation helps integrate high‐resolution schemes into staggered‐grid‐based computational algorithms. The influence of the interface pressure correction on the simulation results is also examined. Results show that the interfacial pressure correction introduces numerical dissipation. However, this dissipation cannot eliminate the overshoots because of the incompatibility of numerical discretization of the conservative and non‐conservative terms in the governing equations. The comparison of CPU time between implicit and explicit schemes is also studied, indicating that the implicit scheme is capable of improving the computational efficiency over its explicit counterpart. Copyright © 2014 John Wiley & Sons, Ltd.     

POD enriched boundary models and their optimal stabilisation

Modes obtained using the Proper Orthogonal Decomposition are used as boundary enrichment functions within a variational multiscale method for the stochastically forced Burgers equation. Initially, large increases in accuracy are obtained using the enrichment functions without stabilisation terms. Then, optimal coefficients for the stabilisation parameter τ of the unresolved scale model are calibrated using a goal‐oriented model‐constrained optimisation technique, resulting in further improvements. As both the determination of the enrichment functions and the optimisation of the coefficients requires high‐accuracy reference data, a scaling procedure is introduced to allow their use over range of conditions. Numerical experiments confirm that the scaling procedure is effective. Copyright © 2014 John Wiley & Sons, Ltd.     

Molecular structure and properties of click hydrogels with controlled dangling end defect

In this study, controlled amount of dangling ends is introduced to the two series of poly(ethylene glycol)‐based hydrogel networks with three and four crosslinking functionality by using click chemistry. The structure of the gels with regulated defect percentage is confirmed by comparing the results of low‐field NMR characterization and Monte Carlo simulation. The mechanical properties of these gels were characterized by tensile stress–strain behaviors of the gels, and the results are analyzed by Gent model and Mooney–Rivlin model. The shear modulus of the swollen gels is found to be dependent on the functionality of the network, and decreases with the defect percentage. Furthermore, the value of shear modulus well obeys the Phantom model for all the gels with varied percentage of the defects. The maximum extension ratio, obtained from the fitting of Gent model, is also found to be dependent on the functionality of the network, and does not change with the defect percentage, except at very high defect percentage. The value of the maximum extension ratio is between that predicted from Phantom model and the Affine model. This indicates that at the large deformation, the fluctuation of the crosslinking points is suppressed for some extend but still exists. Polymer volume fractions at various defect percentages obtained from prediction of Flory–Rehner model are found to be in well agreement with the swelling experiment. All these results indicate that click chemistry is a powerful method to regulate the network structure and mechanical properties of the gels. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 1227–1236     

DIOPTAS: a program for reduction of two-dimensional X-ray diffraction data and data exploration

The amount of data collected during synchrotron X-ray diffraction (XRD) experiments is constantly increasing. Most of the time, the data are collected with image detectors, which necessitates the use of image reduction/integration routines to extract structural information from measured XRD patterns. This step turns out to be a bottleneck in the data processing procedure due to a lack of suitable software packages. In particular, fast-running synchrotron experiments require online data reduction and analysis in real time so that experimental parameters can be adjusted interactively. Dioptas is a Python-based program for on-the-fly data processing and exploration of two-dimensional X-ray diffraction area detector data, specifically designed for the large amount of data collected at XRD beamlines at synchrotrons. Its fast data reduction algorithm and graphical data exploration capabilities make it ideal for online data processing during XRD experiments and batch post-processing of large numbers of images.     

Estimation of partially specified spatial panel data models with random-effects

In this article, we study estimation of a partially specified spatial panel data linear regression with random-effects. Under the conditions of exogenous spatial weighting matrix and exogenous regressors, we give an instrumental variable estimation. Under certain sufficient assumptions, we show that the proposed estimator for the finite dimensional parameter is root-N consistent and asymptotically normally distributed and the proposed estimator for the unknown function is consistent and asymptotically distributed. Consistent estimators for the asymptotic variance-covariance matrices of both the parametric and unknown components are provided. The Monte Carlo simulation results verify our theory and suggest that the approach has some practical value.     

Sorption of methanol,dimethyl carbonate,methyl acetate,and acetone vapors in CTA and PTMSP: General findings from the GAB Analysis

Sorption of vapors of four organic compounds in two glassy polymers, cellulose triacetate (CTA) and poly[(trimethylsilyl)propyne] (PTMSP), has been reported and analyzed in terms of Guggenheim‐Anderson‐De Boer (GAB) model. These two structurally and physicochemically different glassy polymers both independently showed that one sorption site was formed by about three monomeric units. This finding held true for vapors of all characterized compounds; that is, for methanol, for its derivatives dimethyl carbonate and methyl acetate, and for acetone. The “rule of three” might thus also be applicable to other sorbates and glassy polymers. Further, an original modification of the GAB model for the sorption of alcohols in PTMSP was derived and successfully tested. Overall, the analyses of the sorption isotherms, heats of sorption and diffusion coefficients supported the view that the sorption of vapors in glassy polymers has adsorptive nature. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 561–569     

超音速等离子体炬的磁流体动力学数值研究

针对设计的喉径2mm、工作电流为100A的拉瓦尔喷嘴,在二维轴对称模型的基础上,对超音速等离子体炬中的流动及其外部射流进行了数值模拟。通过在阳极喷嘴内部采用基于磁矢量势的磁流体动力学模型,避免了对磁感应强度的复杂积分计算,得到了喷嘴内部多场耦合的结果及外部射流的流动状态,分析了喷嘴内部电磁场对等离子体的加速作用及射流发展过程。结果显示,等离子体经历了亚音速→跨音速→超音速的发展过程,最终获得2.3 Ma的超音速射流。研究结果为超音速等离子体炬的工业应用提供了理论基础。