用单粒子格林函数和电子动量谱学研究二氧甲基甲烷的轨道电子结构

首次用单粒子格林函数理论方法研究了二氧甲基甲烷的轨道离化能谱和电子动量谱,通过比较DFT和ADC(3)方法在不同基组下的理论计算结果,说明了基组中弥散函数的重要性,并验证了端基异构效应的存在.

Brφsted-acidic ionic liquids as efficient catalysts for the synthesis of polyoxymethylene dialkyl ethers

Acetalation of formaldehyde(HCHO)with dialkyl formal or aliphatic alcohol to prepare polyoxymethylene dialkyl ethers(RO(CH2O)nR,n≥1)catalyzed by Br?nsted‐acidic ionic liquids has been developed.The correlation between the structure and acidity activity of various ionic liquids was studied.Among the ionic liquids investigated,1‐(4‐sulfonic acid)butyl‐3‐methylimidazolium hydrogen sulfate([MIMBs]HSO4)exhibited the best catalytic performance in the reaction of diethoxymethane(DEM1)with trioxane.The influences of ionic liquid loading,molar ratio of DEM1to HCHO,reaction temperature,pressure,time,and reactant source on the catalytic reaction were explored using[MIMBs]HSO4as the catalyst.Under the optimal conditions of n([MIMBs]HSO4):n(DEM1):n(HCHO)=1:80:80,140°C,and4h,the conversion of HCHO and selectivity for DEM2?8were92.6%and95.1%,respectively.The[MIMBs]HSO4catalyst could be easily separated and reused.A feasible mechanism for the catalytic performance of[MIMBs]HSO4was proposed.

Syntheses and Crystal Structures of 4,4′Diformyl-diphenoxyethane and 4,4′4′′-Triformyl-triphenoxytriethylamine

Two title compounds, 4,4?diformyl-diphenoxyethane (compound 1, C16H14O4) and 4,4?4创-triformyl-triphenoxytriethylamine (compound 2, C27H27NO6), were synthesized by condensation of 4-hydroxybenzaldehyde with 1,2-dichloroethane and tris(2-chloroethyl)amine, respectively in dimethyl formamide in the presence of anhydrous potassium carbonate. The crystal data are: monoclinic, P21/c, a = 7.571(2), b = 12.608(3), c = 7.357(2) ? b = 105.823(6)? V = 675.7(2) 3, Mr = 270.3, Z = 2, Dc = 1.328 g/cm3, F(000) = 284, m(MoKa) = 0.096 mm-1, R = 0.0537 and wR = 0.2189 for compound 1; and monoclinic, P21/n, a = 11.7162(6), b = 9.0042(6), c = 22.908(2) ? b = 99.505(1)? V = 2383.5(3) ?, Mr = 461.50, Z = 4, Dc = 1.286 g/cm3, F(000)= 976, m(MoKa) = 0.091 mm-1, R = 0.0464 and wR = 0.1462 for compound 2. The molecule of compound 1 (dialdehyde) is located at the crystallographic inversion center nearby the midpoint of C(8)C(8A) single bond. The three chains in the molecule of compound 2 (trialdehyde) are of non-crystallographic pseudo-C3 symmetry, and each of them is quite planar.

Toluene degradation by a water/silicone oil mixture for the design of two phase partitioning bioreactors

Toluene degradation performances were studied in a 10 L Two-Phase Partitioning Bioreactor(TPPB).The liquid phase consisted of a mixture of water and PDMS 50(Poly Di Methyl Siloxane,i.e.silicone oil,viscosity of 46 m Pa·s) in the volume ratio of 75%/25%.Two series of experiments were carried out:in the first,the reactor was sequentially supplied with toluene whereas in the second,toluene was continuously supplied.Activated sludge from the wastewater treatment plant of Beaurade(Rennes,France) was used at an initial concentration of 0.5 dry mass g·(mixture L)^(-1).The elimination capacity(EC) was investigated as well as the change in biomass concentration over time.Toluene biodegradation was very ef ficient(removal ef ficiency,RE=100%) for toluene flows ranging from 0.2 to 1.2 ml·h^(-1),corresponding to elimination capacities of up to 104 g·m^(-3)·h^(-1).For a toluene flow of 1.2 ml·h^(-1),the biomass concentration measured at the end of the experiment was 4.7 dry mass g·(mixture L)^(-1).The oxygen concentration in the liquid phase was clearly not a limiting factor in these operating conditions.Based on these results,an extrapolation leading to the design of a large-scale pilot TPPB can now be considered to study toluene degradation performances in industrial conditions.

A novel method for fabricating polydimethylsiloxane microfluidic chip master molds

We proposed a novel method of fabricating polydimethylsiloxane (PDMS) microfluidic chip polymer master molds in this paper. The method mainly includes two steps. First, a stainless steel slice was laser etched to form a metal model. Then, the organic solution of poly(methyl methacrylate) (PMMA) was casted onto the metal model to fabricate the PMMA master which subsequently would be used to fabricate PDMS chips. We systematically researched different laser parameters influencing the surface status of microchannels and obtained optimized etching parameters. We investigated and optimized the organic solution composition of PMMA while casting chip masters, and developed a method to form fine polymer masters using two different viscosity solutions to cast the model in turn, and studied the repeatable replication. Then, we investigated physical performance of this chip and evaluated the practicability by analyzing Rhodamine B. Compared with present methods, the proposed method does not need photolithography on photoresistant and chemical etching. The entire fabricating progress is simple, fast, low-cost and can be controlled easily. Only several minutes are required to make a metal model, 3 hours for a PMMA master, and one day for PDMS chips.