Study on the Effectiveness of Circulation Well for Remediation of Benzene and Toluene Contaminated Silt Sand Aquifer

In order to investigate the remediation effect of groundwater circulation well on benzene and toluene contaminated silt sand aquifer,a simulation remediation experiment was conducted in the laboratory using a two-dimensional simulation tank.The results showed that in the silt sand aquifer,the concentrations of benzene and toluene decreased from 179.210 mg/L and 327.520 mg/L to below the detection limit after 24 h of operation of the circulation well.The closer to the circulation well in the horizontal direction,the faster the removal efficiency of benzene and toluene.The study has shown that circulating wells have good remediation effects on both benzene-and toluene-contaminated chalk sand aquifers.

Enabling tandem oxidation of benzene to benzenediol over integrated neighboring V-Cu oxides in mesoporous silica

The direct tandem oxidation synthesis of benzenediol from benzene could simplify or even avoid the separation and purification of reaction intermediates, which is promising but challenged because of the further required immediate consecutive activation of intermediate phenol. In this work, a synergistic benzene tandem-oxidation catalyst that V-Cu bimetallic oxides modified nanoporous silica(VCu-NS)was constructed via a facile assembly strategy which involves addictive negative anion citric acid mediating the intercalation of metal-citric acid chelate in mesopore of silica and subsequent thermal calcination inducing dual-metal active site formation. Such a tactic could make amorphous VOxspecies well covered on the surface of mesopore, and ultrafine copper oxide particles surrounded and neighbored by highly dispersed VOxwith strong interplay in mesopore, which was comprehensively confirmed by various characterizations. Benefiting from the unique V-Cu neighboring effect, the desorption of formed phenol over the catalytic site might be restricted therefore easily further activated by the formed reactive oxidative species, 3VCu-NS shows synergetic tandem-oxidation catalytic activities for benzene towards benzenediol with a selectivity of 57%. The result allows optimal 3VCu-NS to be a promising catalyst for benzenediol synthesis from benzene.

Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

To better understand the benzene alkylation with chloroaluminate ionic liquids(ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics(MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H_(2)SO_(4). The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations([Omim]^(+)) and the stronger acidity heptachlorodialuminate anions([Al_(2)Cl_(7)]^(-)) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation.

Benzene and Toluene Levels Measured with DOAS During Vehicular Restrictions in Beijing

Measurements of atmospheric benzene and toluene were carried out continuously using dif- ferential optical absorption spectroscopy from August 7 to August 28 in Beijing during the period of vehicular restrictions. The correlations between traffic flows and totals of benzene and toluene were studied during the period of vehicular traffic restrictions from August 17 to August 20 and non-traffic restrictions on August 16 and August 21. The correlation coef- ficient was 0.8 between benzene and toluene. And the calculated daily mean value ratios of benzene to toluene were 0.43-0.50. During the period of vehicular restrictions, traffic flows were reduced about 11.8% and the levels of benzene and toluene were reduced by 11.4% and 12.8%, respectively. The vehicle emissions were recognized as the major sources for atmospheric benzene and toluene in Beijing.

Effect of Excited-state Substituent Constant on the UV Spectra of 1,4-disubstituted Benzenes

A correlation equation between the UV absorption wavenumbers of 1,4-disubstituted benzenes and the excited-state substituent constant was obtained. For 80 sorts of 1,4- disubstituted benzenes, the correlation coefficient was 0.9805, and the standard deviation was only 672.27 cm^-1. The results imply that the excited-state substituent constant can be used productively for research on UV energy of 1,4-disubstituted benzenes. The present method provides a new avenue to study the UV absorption spectra of aromatic systems with the excited-state substituent constant, and it is helpful to understand the effect of substituent electrostatic effects on the chemical and physical properties of conjugated compounds with multiple substituents in excited state.

Photoionization Mass Spectrometric and Kinetic Modeling of Low-pressure Pyrolysis of Benzene

Pyrolysis of benzene at 30 Torr was studied from 1360 K to 1820 K in this work. Synchrotron vacuum ultraviolet photoionization mass spectrometry was employed to detect the pyroly- sis products such as radicals, isomers and polycyclic aromatic hydrocarbons, and measure their mole fraction profiles versus temperature. A low-pressure pyrolysis model of benzene was developed and validated by the experimental results. Rate of production analysis was performed to reveal the major reaction networks in both fuel decomposition and aromatic growth processes. It is concluded that benzene is mainly decomposed via H-abstraction reaction to produce phenyl and partly decomposed via unimolecular decomposition reac- tions to produce propargyl or phenyl. The decomposition process stops at the formation of acetylene and polyyne species like diacetylene and 1,3,5-hexatriyne due to their high thermal stabilities. Besides, the aromatic growth process in the low-pressure pyrolysis of benzene is concluded to initiate from benzene and phenyl, and is controlled by the even carbon growth mechanism due to the inhibited formation of C5 and C7 species which play important roles in the odd carbon growth mechanism.

Highly selective ethylbenzene production through alkylation of dilute ethylene with gas phase-liquid phase benzene and transalkylation feed

A novel industrial process was designed for the highly selective production of ethylbenzene. It comprised of a reactor vessel, vapor phase ethylene feed stream, benzene and transalkylation feed stream. Especially the product stream containing ethylbenzene was used to heat the reactor vessel, which consisted of an alkylation section, an upper heat exchange section, and a bottom heat exchange section. In such a novel reactor, vapor phase benzene and liquid phase benzene were coexisted due to the heat produced by isothermal reaction between the upper heat exchange section and the bottom heat exchange section. The process was demonstrated by the thermodynamic analysis and experimental results. In fact, during the 1010 hour-life-test of gas phase ethene with gas phase-liquid phase benzene alkylation reaction, the ethene conversion was above 95%, and the ethylbenzene selectivity was above 83% （only benzene feed） and even higher than 99% （benzene plus transalkylation feed）. At the same time, the xylene content in the ethylbenzene was less than 100 ppm when the reaction was carried out under the reaction conditions of 140-185℃ of temperature, 1.6-2.1 MPa of pressure, 3.0-5.5 of benzene/ethylene mole ratio, 4-6 v% of transalkylation feed/（benzene＋transalkylation feed）, 0.19-0.27 h^-1 of ethene space velocity, and 1000 g of 3998 catalyst loaded. Thus, compared with the conventional ethylbenzene synthesis route, the transalkylation reactor could be omitted in this novel industrial process.

A Durable Catalyst for Vapor Phase Nitration of Benzene with Nitric Acid

Experimental results in this work demonstrate that PW12-H2SO4/SiO2 catalyst is a good and durable catalyst for vapor phase nitration of benzene to nitrobenzene (NB) using 65% nitric acid at normal pressure. It retains the advantages of using H2SO4 as catalyst and the addition of phosphotungstic acid holds back the effusion of sulfuric acid. This new catalyst keeps high activity (the conversion of HNO3 is more than 92%), high selectivity of NB (more than 97%) and high space time yield (STY 1.5 kg NB/kg cat.h) even after 150 h on stream, under condition of 423 K, SV=3200 ml/g h.

Catalytic Synthesis of Isopropyl Benzene over SO_4 ^(2-)/ZrO_ 2-MCM-41

Super acid catalyst SO4^2-/ZrO2 was introduced into pure silicone MCM-41 via the impregnation method and the catalyst samples obtained at different temperatures were characterized by means of XRD, IR, and Py-IR techniques. The selectively catalytic gas-phase flow reactions of benzene with propene over the catalyst samples were carried out in a made-to-measure high-pressure flow reactor equipped with a thermostat and a condenser. Effect of the preparative condition on the catalytic synthesis of isopropyl benzene over the catalyst samples was tested. The results show that SO4^2-/ZrO2-MCM-41 （ SZM-41 ） can be used as a catalyst for the title reaction, in which there are a higher conversion （97%） for the propene and a higher selectivity（93% ） for the isopropyl benzene.

Vanadium supported on graphitic carbon nitride as a heterogeneous catalyst for the direct oxidation of benzene to phenol

A series of graphitic carbon nitride supported vanadium catalysts（xV/g-C3N4） with different vanadium contents（x/%） were prepared by impregnation.XRD,FT-IR,TEM,TG-DTG,nitrogen adsorption and XPS characterizations were conducted which revealed a strong interaction between the vanadium species and g-C3N4 support.8V/g-C3N4 exhibited the highest activity and showed stable recyclability in the benzene hydroxylation reaction with a benzene conversion of 24.6%and phenol selectivity of 99.2%under the optimized conditions.The excellent catalytic performance of xV/g-C3N4 was due to the integration of vanadium species with high catalytic activity and the g-C3N4support in their interaction with the benzene substrate.

Ionizations and fragmentations of benzene, methylbenzene, and chlorobenzene in strong IR and UV laser fields

Ionizations and fragmentations of benzene, methylbenzene, and chlorobenzene are studied in linearly polarized 50-fs, 800-nm and 400-nm strong laser fields using a time-of-flight mass spectrometer. It is shown that at low laser intensity, the parent ions are dominant for any one of the molecules in an 800-nm strong laser field, while extensive fragmentation is observed in a 400-nm laser field, which can be understood by the resonant photon absorption of molecular cations. The ratio of the yield of the parent ion to the yield of the total ion for each molecule is measured as a function of laser intensity in a range from 1.0 × 1013 W/cm2 to 4.0 × 1014 W/cm2, in either the 800-nm or 400-nm laser field. The results show that the fragmentation of the aromatic molecules increases significantly as the laser intensity is increased. Possible mechanisms for fragmentation in strong laser fields are discussed. Finally, the saturation intensity of ionization of the titled molecules is also determined.

Measurements of the Critical Temperature and Pressure of Ethylene+Benzene+Ethylbenzene Mixture

Critical temperature (Tc) and critical pressure (pc) of the ternary mixture of ethylene+benzene+ethylbenzene (the mole ratio of ethylbenzene to benzene was fixed at 0.95:0.05) were measured by using a high=pressure view cell with direct visual observation.The interaction coefficients obtained from the critical properties of the relevant binary systems were used to predict the critical properties (Tc,pc) of the ternary mixture.The agreement between the prediction and experiments is satisfactory.

Nondoped-type White Organic Light-Emitting Diode Using Star-Shaped Hexafluorenylbenzene as an Energy Transfer Layer

White organic light-emitting diodes （WOLEDs） with a structure of indium-tin-oxide （ITO）/N,N＇-bis- （1-naphthyl）-N,N＇-diphenyl- （1, 1＇-biphenyl）-4,4＇-diamine （NPB）/1,2,3,4,5,6-hexakis（9,9-diethyl-9H-fluoren-2- yl）benzene （HKEthFLYPh）/5,6,11,12-tetraphenylnaphtacene （rubrene）/tris（8-hydroxyquinoline） aluminum （Alq3）/Mg：Ag were fabricated by vacuum deposition method, in which a novel star-shaped hexafluorenyl- benzene HKEthFLYPh was used as an energy transfer layer, and an ultrathin layer of rubrene was inserted between HKEthFLYPh and Alq3 layers as a yellow light-emitting layer instead of using a time-consuming doping process. A fairly pure WOLED with Commissions Internationale De L＇Eclairage （CIE） coordinates of （0.32, 0.33） was obtained when the thickness of rubrene was 0.3 nm, and the spectrum was insensitive to the applied voltage. The device yielded a maximum luminance of 4816 cd/m2 at 18 V.

Conversion of Benzene in the Catalytic Cracking Process

The catalytic cracking of 1-hexene,1-heptene,1-octene,1-nonene,1-decene,and five olefins mixed with benzene,over USY catalysts was conducted in a small fixed fluidized bed reactor to study the conversion of benzene under catalytic cracking conditions.Benzene mainly alkylated with C_(2)-C_(5)light olefins,generating monosubstituted alkylbenzenes,and the concentration of light olefins dramatically affected the alkylbenzene yield.Due to the limitation of thermodynamic equilibrium,the yield of benzene alkylation to alkylbenzene in catalytic cracking was in a relative low level.The equilibrium constant of benzene alkylation decreases with the increasing reaction temperature which resulted in reduction of alkyl benzene yield.

Assessment of Some Density Functional Theory Methods and Force Field Models in Describing Various Interaction Modes of Benzene Dimer

Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.

Production of Benzene from Lignin through Current Enhanced Catalytic Conversion

The directional production of benzene is achieved by the current-enhanced catalytic conversion of lignin. The synergistic effect between catalyst and current promotes the depolymerization of lignin and the selective recombinant of the functional groups in the aromatic monomers. A high benzene yield of 175 gbenzene/kglignin was obtained with an excellent selectivity of 92.9 C-mol%. The process potentially provides a promising route for the production of basic petrochemical materials or high value-added chemicals using renewable biomass.

Light-Induced Reaction of Benzene with Carbonates

We found an ultraviolet （UV）-light induced formation of biphenyl and sodium benzoate from benzene and sodium carbonate. The reaction happens in the interface of benzene and aqueous solution at the room temperature. After 5 h of UV-light exposure, 11.4% of initial amount of 4.4 g （5.0 mL） benzene are converted to biphenyl and sodium benzoate, which are distributed in benzene and aqueous solution, respectively. Using density function theory （DFT） and time dependent DFT, we have investigated the mechanism of this light-induced reaction, and found that the sodium carbonate is not only a reactant for the formation of sodium benzoate, but also a catalyst for the formation of biphenyl.

Benzene alkylation with methanol over phosphate modified hierarchical porous ZSM-5 with tailored acidity

The acidity and acid distribution of hierarchical porous ZSM-5 were tailored via phosphate modification. The catalytic results showed that both benzene conversion and selectivity of toluene and xylene increased with the presence of appropriate amount of phosphorus. Meanwhile, side reactions such as methanol to olefins related with the formation of by-product ethylbenzene formation and isomerization of xylene to meta-xylene were suppressed efficiently. The acid strength and sites amount of Br?nsted acid of the catalyst were crucial for improving benzene conversion and yield of xylene, whereas passivation of external surface acid sites played an important role in breaking thermodynamic equilibrium distribution of xylene isomers.

Water-promoted One-step Anodic Acetoxylation of Benzene to Phenyl Acetate with High Selectivity

One-step anodic acetoxylation of benzene to phenyl acetate was studied in acetic acid-water solution using a one-compartment electrochemical cell in galvanostatic mode. Compared to the anhydrous system, the addition of water improved the current efficiency for the electrosynthesis of phenyl acetate. The maximum efficiency reached 4.8% with the selectivity of 96% to phenyl acetate when the electrolysis was carried out under the optimal conditions. The investigation also indicated that the concentration of phenyl acetate increased linearly in 12 h and reached 1.07 g/L with the selectivity of 95%. Cyclic voltammetry experiments showed that the adsorption of benzene at Pt anode enhanced by the addition of water was critical to the formation of phenyl acetate. An activated benzene mechanism was proposed for the anodic acytoxylation, and the analysis of gas products demonstrated that Kolbe reaction was the main side reaction.

Distribution Coefficient of Caprolactam and Methyl Caprolactam Using Benzene or Toluene as Extractants： Experiments and Prediction

To get high purity caprolactam is a challenging task in the chemical fiber industry. To date, reports on the prediction of the distribution of caprolactam and its derivative chemicals have been few. In this study, the extraction of caprolactam with toluene as the extractant and N-methyl caprolactam with benzene and toluene as theextractants has been camed out. By defining new UNIFAC groups and calibrating related interaction parameters, aUNIFAC method was introduced to predict the equilibrium concentration of caprolactam and methyl caprolactam intoluene or benzene extraction processes. The calculated results fit very well With the experimental data. Using theUNIFAC model, the selectivity of extractants can be predicted.