Comparative analysis of formaldehyde and toluene sorption on indoor floorings and consequence on Indoor Air Quality

Indoor surfaces may be adsorptive sinks with the potential to change Indoor Air Quality. To estimate this effect, the sorption parameters of formaldehyde and toluene were assessed on five floorings by an experimental method using solid-phase microextraction in an airtight emission cell. Adsorption rate constants ranged from 0.003 to 0.075 m·h⁻¹, desorption rate constants from 0.019 to 0.51 h⁻¹, and the partition coefficient from 0.005 to 3.9 m, and these parameters vary greatly from one volatile organic compound/material couple to another indicating contrasted sorption behaviors. A rubber was identified as a sink of formaldehyde characterized by a very low desorption constant close to 0. For these sorbent floorings identified, the adsorption rates of formaldehyde are from 2 to 4 times higher than those of toluene. Two models were used to evaluate the sink effects of floorings on indoor pollutant concentrations in one room from different realistic conditions. The scenarios tested came to the conclusion that the formaldehyde sorption on one rubber (identified as a sink) has a maximum contribution from 15% to 21% for the conditions of low air exchange rate. For other floorings, the sorption has a minor contribution less than or equal to 5%, regardless of the air exchange rate.     

Thermoplastic and low dielectric constants polyimides based on BPADA-BAPP

ABSTRACT

The thermoplastic and low dielectric constants polyimides were introduced. The polyimides were prepared by pyromellitic dianhydride (PMDA) or 4,4?-(4,4?-Isopropylidenediphenoxy)diphthalic anhydride (BPADA) as anhydride monomer and 4,4?-oxydianiline (ODA) or 2,2-bis(4-(4-aminephenoxy)phenyl)propane (BAPP) as amine monomer. The polyimides were well characterized by FT-IR, thermogravimetric analysis, dynamic thermomechanical analysis, dielectric measurement, and tensile test. The dielectric constants were 2.32–2.95 compared with 3.10 of ODA-PMDA polyimide, while partly polyimides were thermoplastic. The results indicated anhydride monomers, containing lateral methyl groups, made polyimides become thermoplastic. The results of molecular simulations via Materials Studio also proved this conclusion.     

Theoretical study of the structural,elastic and thermodynamic properties of chalcopyrite ZnGeP2

The structural, elastic, and thermodynamic properties of ZnGeP₂ with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP₂ crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₆₆) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP₂ crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP₂ compound and still awaits experimental confirmations.     

Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals

The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP) congeners with H and OH radicals were investigated theoretically by using the density functional theory (DFT) method. The profiles of the potential energy surface were constructed at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. The rate constants were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) contribution at 600–1200 K. The present study indicates that the structural parameters, thermal data, and rate constants as well as the formation potential of CTPRs from CTPs are strongly dominated by the chlorine substitution at the ortho-position of CTPs. Comparison with the study of formation of chlorophenoxy radicals (CPRs) from chlorophenols (CPs) clearly shows that the thiophenoxyl-hydrogen abstraction from CTPs by H is more efficient than the phenoxyl-hydrogen abstraction from CPs by H, whereas the thiophenoxyl-hydrogen abstraction from CTPs by OH is less impactful than the phenoxyl-hydrogen abstraction from CPs by OH. Reactions of CTPs with H can occur more readily than that of CTPs with OH, which is opposite to the reactivity comparison of CPs with H and OH.     

BaxSr（1—x）TiO3多层膜椭偏光谱研究

用溶胶－凝胶技术在Bi(100）衬底上制备了单层和渐变型多层的BaxSr(1-X)TiO3薄膜，其膜层组分分别为：Ba0.7Sr0.3TiO3,Ba0.8Sr0.2TiO,Ba0.9Sr0.1TiO3,BaTiO3，对生长制备出的多层BaxSr(1-X)TiO3薄膜进行了变角度椭偏光谱测量，通过椭偏光谱解谱分析研究，首次得到了BaxSr(1-X)TiO3多层膜结构不同膜层的膜厚和光学常数，其结果显示：椭偏光谱分析得到的不同膜层的膜厚与卢瑟福背向散射测量得到的结果基本相符；渐变型多层膜中BaTiO3薄膜的折射率比单层BaTiO3薄膜折射率大许多，与体BaTiO3的折射率相接近，这说明渐变型多层膜中BaTiO3薄膜的光学性质与体材料的光学性质接近。     

Estimation of the Equilibrium Constants for Pure Hydrocarbons

Equilibrium constants of pure hydrocarbons in different temperatures and pressures are necessary in most engineering calculations. A general formula has been developed to calculate equilibrium value for a group of hydrocarbons which have the general formula C_n H_2n+2 and C_n H_2n based on three parameters. This formula is a function of reduced temperature, reduced pressure, and an acentric factor. It is applied within a wide range of temperatures and pressures. As a result this technique is considered to be useful for the predication of K values of pure hydrocarbons depending on its reduced temperature, reduced pressure, and acentric factor.     

Ultrasonic properties of hexagonal ZnS at nanoscale

Higher order elastic constants have been calculated in ZnS at 300 K and 500 K following the interaction potential model. Ultrasonic attenuation, velocity and other related parameters have been calculated using the higher order elastic constants for the different size of the material at 500 K. The size dependency of the ultrasonic properties is discussed in correlation with elastic, thermal and electrical properties. It has been found that the thermal conductivity is the main contributor to the behaviour of the ultrasonic attenuation as a function of the size and the responsible cause of attenuation is phonon-phonon interaction. The semiconducting nature of ZnS film has been achieved with the study of size variation of thermal relaxation time and ultrasonic attenuation.     

锌(Ⅱ)-氨基酸配合物分子内配体间疏水作用

应用 p H电位滴定法研究了配合物 Zn( Aa) 2 [Aa-=L- val(缬氨酸根 ) ,L- phe(苯丙氨酸根 ) ,L- trp(色氨酸根 ) ,L- tyr(酪氨酸根 ) ]在水和 2 0 %、40 %及 60 %二氧六环 /水溶液中的稳定性 [t=2 5℃ ,c=0 .1 mol/L Na Cl O4]。配合物 Zn( Aa) 2 相对于母体配合物 Zn( Aa) + 稳定性用Δlog K=log KZn( Aa)Zn( Aa) 2 - log KZn Zn( Aa) 表示。结果表明 :与 L-丙氨酸 ( L- ala)配合物 Zn( L- ala) 2 相比 ,所有这些氨基酸配合物 Zn( Aa) 2 均具有相对较大的 Δlog K值 ,表明这些配合物分子内存在着额外的稳定化作用。这种稳定性化作用可能主要归因于配合物分子内氨基酸侧链之间的疏水作用 ,并且这种作用随着氨基酸侧链结构及溶剂极性变化而变化     

PbZr0.52Ti0.48O3薄膜红外椭圆偏振光谱研究

用磁控溅射法在Pt/Ti/SiO2 /Si衬底上制备了PbZr0 .52 Ti0 .4 8O3(PZT)薄膜 .XRD结果表明经过退火后的PZT薄膜呈现多晶结构 .通过红外椭圆偏振光谱仪测量了λ为 2 .5～ 12 .6 μm范围内PZT薄膜的椭偏光谱 ,采用经典色散模型拟合获得PZT薄膜的红外光学常数 ,同时拟合得到未经处理的PZT薄膜和退火后PZT薄膜的厚度分别为 45 4.2nm和 45 0 .3nm .最后通过拟合计算得到结晶PZT薄膜的静态电荷值为 |q|=1.76 9± 0 .0 2 4.这说明在磁控溅射法制备的PZT薄膜中 ,电荷的转移是不完全的 .     

In-situ monitoring and control for MOCVD growth of AlGaAs and InGaAs

We have used spectroscopic ellipsometry to perform real-time monitoring during metalorganic chemical vapor deposition growth of AlGaAs (on GaAs) and InGaAs (on GaAs and InP). Optical constants for these materials were obtained up to growth temperatures of 600 to 700°C. This information permits real-time extraction of composition and layer thickness from the raw ellipsometric data at sample rates on the order of 0.5 Hz. We describe closed-loop control of composition and total layer thickness on AlGaAs-based structures, including Bragg reflectors. In-situ data obtained on double-heterostructure quantum-well laser structures demonstrate that spectroscopic ellipsometry is an extremely powerful monitoring and quality-control tool, giving important real-time information on complex structures that would be difficult and time-consuming to obtain after growth.