Development of a predictive model for polymer/solvent diffusion coefficient calculations

A new calculation procedure for free‐volume parameters is considered in this work by using viscosity prediction methods and the Levenberg‐Marquardt calculation scheme. All parameters used in the Vrentas–Duda free‐volume theory can be estimated from pure component properties. The prediction results are compared with experimental data for some polymer/solvent systems. The diffusion coefficient calculated by Vrentas–Duda theory can be used in the modeling of membrane separation processes. © 2008 Wiley Periodicals, Inc. J Appl Polym Sci, 2008     

Occurrence and Preclusion of Terpene Chlorohydrins in Citrus Essential Oils

ABSTRACT: Screening commercial cold-pressed oils revealed the presence of terpene chlorohydrins, which may have quality and safety implications for end-users. Concentrations of (1R, 2R, 4R)-2-chloro-8- p -menthen-1-ol in some citrus essential oils ranged from less than 1 to 140 ppm. More than half of the oils tested contained less than 2 ppm of (1R, 2R, 4R)-2-chloro-8- p -menthen-1-ol. A pilot plant study used different concentrations of chlorinated water during the oil-recovery process. Cold-pressed oil, produced from a 30-ppm chlorine solution, contained (1R, 2R, 4R)-2-chloro-8- p -menthen-1-ol at detection threshold. The presence of (1R, 2R, 4R)-2-chloro-8- p -menthen-1-ol in citrus essential oils results from processing conditions and can be reduced through the reduction of chlorine levels in treatment water.     

无氢类金刚石碳膜的研究进展

介绍了无氢类金刚石碳膜的制备方法 ,它们的机械、光学、电学性能 ,将无氢与含氢的类金刚石碳膜进行了简单比较 ,总结及探讨了它们的应用     

Fire performance of wood (Pinus radiata) treated with fire retardants and a wood preservative

In this work, we co‐formulated an oil‐borne copper naphthenate/permethrin wood preservative system with synthetic polymer‐based fire‐retardant additives prior to the impregnation of Pinus radiata sapwood. We evaluated what effect, if any, the preservative had upon the fire performance properties of the fire retardants and whether the fire retardants impacted on the fungicidal and termiticidal efficacy of the preservative. The fire retardants included halogenated and phosphorus‐based systems. A mass loss calorimeter, in conjunction with a thermopile, was used to measure the time to ignition and the peak heat release rate (PHRR) from which the fire performance index (FPI) was determined. The preservative properties were evaluated using termite and soil‐block decay bioassays. In summary, we found that the rate of fire growth was reduced when the fire retardants were used in combination with the wood preservative. We also found that the PHRR was a better determinant of fire performance than the FPI. The performance of the wood preservative was enhanced against fungal decay and termite attack when used in combination with the fire retardants. The fire retardants also demonstrated some wood preservative properties of their own. Copyright © 2008 John Wiley & Sons, Ltd.     

砼受压损伤力学本构模型的研究

本文利用ＭＴＳ公司８１５．０２型电液伺服试验系统对砼进行了等应变速率加载控制的应力一应变全曲线试验，应用不可逆热力学和内变量理论的成果建立了砼损伤力学模型，并用概率统计的观点分析了损伤的演化规律。由于考虑了不可逆变形的影响，本文所建本构模型与实验吻合较好。     

Adhesion Mechanisms of Polyurethanes to Glass Surfaces. III. Investigation of Possible Physico-Chemical Interactions at the Interphase

Surface free energies of polyurethanes made from toluene diisocyanate and 1, 4 butanediol-based hard segments and caprolactone polyol-based soft segments were calculated using additive functions. Good agreement was found between the calculated values based on additive functions and the calculated values based on contact angle measurements. The phase-separated polyurethanes were found to have a higher polar surface free energy component (γ^P). This was linked to the preferential segregation of butanediol/butanediol-derived moieties to the polyurethane surfaces due to phase separation. The adhesion values of these polyurethanes to soda-lime glass were correlated with their respective γ^P values and a linear relationship was found. It was also shown that the adhesion values of the low γ^P polyurethanes improved substantially when the glass surfaces were coated with a thin layer of butanediol prior to the bonding. The modulus of the interphase region rich in butanediol was evaluated. Although a modulus increase was found at the interface, this increase was found to play a secondary role in the adhesion. The chemical interactions at the polyurethane/glass interphase were investigated by pre-treating the glass surfaces with methyl-trimethoxysilane and trimethylchlorosilane prior to adhesion testing. The adhesion data showed no significant difference between the uncoated and the silane-treated glass substrates. Based on this experimental evidence, the possibility of any covalent or ionic bonding at the polyurethane/glass interphase was assumed negligible. It was determined that the mechanism of adhesion between the polyurethanes and the glass surface could be through the formation of an interphase region in which hydrogen bonding between the butanediol-rich interphase region and the hydroxylated glass surface plays a key role.     

Homology modelling of annexin I: implicit solvation improves side-chain prediction and combination of evaluation criteria allows recognition of different types of conformational error

Annexin I homology models were built from the annexin V crystalstructure. Three methods for side-chain prediction were testedbased on molecular mechanics conformational search, the useof a rotamer database, or a combination of these two methods.We showed that rotamer-based methods were more efficient andthat molecular mechanics energy minimizations, prior to rotamerselection, did not afford clearly improved predictions. Modelsbuilt in vacuo and with an implicit solvation term were comparedwith the annexin I crystal structure which became availableduring the course of this study. The analysis of solvation energies,root mean square deviations, Xi angles and hydrogen bonds showedthat models built with implicit solvation were of better quality.In annexin V, repeat III displays A-B and D-E loop conformationsquite different from other repeats. Since the sequence differencessuggest that repeat III in annexin I might present a conformationsimilar to other repeats, two annexin I models with differentrepeat III conformations were built and compared to determinewhether the correct conformation could have been predicted.We show that using a combination of evaluation criteria, itis possible to discriminate unequivocally between the nativeand the incorrect fold, stressing that only one criterion shouldnot be used to evaluate protein structures.     

Energetics of Plastic Deformation of Metastable Austenitic Stainless Steel

The change in the internal energy during uniaxial tensile deformation of austenitic stainless steels EN 1.4301 (AISI 304) and EN 1.4318 (AISI 301LN) was determined by measuring the extent of γ→α'‐martensite transformation and the temperature increase of the samples. From the results the fraction of the stored energy of cold work and the free energy change related to the strain‐induced γ→α'‐martensite transformation were determined. The fraction of stored energy varied around 0.4. With the metastable steel grades the free energy change related to the γ→α'‐martensite transformation was found to vary between ‐98 MJ/m³ and ‐206 MJ/m³ depending on the austenite stability of the steel. Furthermore, the magnitude of the mechanical driving force was estimated by comparing the results with the free energy change of thermally induced transformation.     

Viscous behaviour of glass-forming liquids: a thermodynamic approach

The temperature dependence of the viscosity of the undercooled melts exhibits an important role in the study of nucleation, crystal growth and the glass-forming ability of materials. Several attempts have been made to study the viscous behaviour of the glass-forming melts and these investigations are mainly based on free volume theory as well as on the configurational entropy model. In the present investigation, an attempt has been made to correlate the thermodynamic parameters with the viscosity of the glass-forming melts and to study the temperature dependence of the viscosity of undercooled liquids on the basis of the free volume theory as well as on the basis of the configurational entropy model of Adam and Gibbs. The entire study is confined on the expression for thermodynamic parameters reported by the authors recently. The expression obtained has been successfully applied to study the temperature dependence of the viscosity of the metallic, molecular and oxide glass-forming liquids.     

自由电子激光光导效应数值研究

本文对喇曼型自由电子激光光导效应进行了理论研究和数值模拟。我们编写了轴对称的二维计算机程序(FELOG),用来研究无波导和有波导情况下的光导效应。对光场分布、光场半径、填充因子及等效折射率等进行了模拟。根据实验参数进行的模拟结果与实验结果进行比较,它们符合很好。并对影响光导效应的因素进行了分析。