Lattice Boltzmann simulation of liquid–vapor system by incorporating a surface tension term

In this study,we investigate the pseudopotential multiphase model of lattice Boltzmann method(LBM)and incorporate a surface tension term to implement the particle interaction force.By using the Carnahan–Starling(CS)equation of state(EOS)with a proper critical pressure–density ratio,a density ratio over 160000 is obtained with satisfactory numerical stability.The added surface tension term offers a flexible choice to adjust the surface tension strength.Numerical tests of the Laplace rule are conducted,proving that smaller spurious velocity and better numerical stability can be acquired as the surface tension becomes stronger.Moreover,by wall adhesion and heterogeneous cavitation tests,the surface tension term shows its practical application in dealing with problems in which the surface tension plays an important role.     

椭圆偏振法测定在线Low-E玻璃的可见-近红外光学常数与膜厚

从在线Low-E玻璃光学机理出发,用椭圆偏振光谱仪对在线Low-E玻璃功能层和过渡层的可见-近红外波段的光学常数进行研究.测量了样品在三个不同入射角的椭偏参数,分别用Lorentz双振子模型和Cauchy模型来描述Low-E玻璃功能层和过渡层的光学色散特性.通过拟合椭偏参数获得在线Low-E玻璃的光学常数及每层膜厚度,并用扫描电镜对样品的膜厚进行表征.结果表明,Lorentz双振子模型和Cauchy模型能很好地解释在线Low-E玻璃的光学特性;同时,椭圆偏振法也为多层膜系统提供了一种测定光学常数和膜厚的可靠方法.     

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.     

New soft porous frameworks based on lambda-zirconium phosphate and aliphatic dicarboxylates: Synthesis and structural characterization

New dicarboxylate-functionalized pillared materials with a general formula of λ-ZrPO₄(OH)_1-x(OOC(CH₂)_nCOO)_x/2(dmso) (n=6, 8 and 10) have been prepared by post-synthesis modification of the inorganic layers of λ-zirconium phosphate (λ-ZrP), where the superficial Chloride monovalent anionic ligands of λ-layer are partially exchanged with the divalent anionic ligands of a series of long-chain aliphatic dicarboxylic acids, namely octanedioic acid, decanedioic acid and dodecanedioic acid. The synthesized materials are characterized by X-ray diffractometry, FT-IR spectrophotometry, elemental and thermogravimetric analyses. The X-ray diffraction patterns show that the obtained solid phases are pure. Furthermore, the interlayer distance of λ-ZrP systematically increases from 1.02 to 1.59 nm as a result of the incorporation of the mentioned acids inside the interlayer gallery.     

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     

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