Wenjun Fang

Transfer Volumes of Glycine, L-Alanine and L-Serine in Glycerol-Water Mixtures at 25 - C

Densities of solutions of glycine, L-alanine, and L-serine have been measured by an oscillating-tube densimeter at 25°C in glycerol–water mixtures with glycerol mass fractions ranging from 0 to 0.50. Apparent molar volumes and limiting partial molar volumes of each amino acid have been calculated. The trends of transfer volumes have been interpreted by the cosphere overlap model. The results show that the presence of glycerol in water decreases the electrostriction caused by the amino acid zwitterion.

Preparation and properties of copper-oil-based nanofluids

In this study, the lipophilic Cu nanoparticles were synthesized by surface modification method to improve their dispersion stability in hydrophobic organic media. The oil-based nanofluids were prepared with the lipophilic Cu nanoparticles. The transport properties, viscosity, and thermal conductivity of the nanofluids have been measured. The viscosities and thermal conductivities of the nanofluids with the surface-modified nanoparticles have higher values than the base fluids do. The composition has more significant effects on the thermal conductivity than on the viscosity. It is valuable to prepare an appropriate oil-based nanofluid for enhancing the heat-transfer capacity of a hydrophobic system. The effects of adding Cu nanoparticles on the thermal oxidation stability of the fluids were investigated by measuring the hydroperoxide concentration in the Cu/kerosene nanofluids. The hydroperoxide concentrations are observed to be clearly lower in the Cu nanofluids than in their base fluids. Appropriate amounts of metal nanoparticles added in a hydrocarbon fuel can enhance the thermal oxidation stability.

Effects of dimethyl or diethyl carbonate as an additive on volatility and flash point of an aviation fuel

Vapor pressures and flash points for several mixtures of an aviation fuel with dimethyl carbonate (DMC) or diethyl carbonate (DEC) have been measured, respectively, over the entire composition range. Correlation between the experimental vapor pressures and the equilibrium temperatures by the Antoine equation is performed for each mixture. The bubble-point lines of pressure versus composition at different temperatures and those of temperature versus composition at different pressures are then obtained from the Antoine correlations. It is found that DMC and DEC are the oxygenated hydrocarbon additives that can adjust effectively the volatility and flash point of the aviation fuel. The correlation of the flash points with the vapor pressure data for the pseudo-binary mixtures of the fuel and DMC or DEC gives satisfactory results.

Mechanisms and origins of switchable regioselectivity of palladium- and nickel-catalyzed allene hydrosilylation with N-heterocyclic carbene ligands: a theoretical study.

The mechanisms and origins for the Pd- and Ni-catalyzed regioselective hydrosilylation of allene have been investigated by means of density functional theory (DFT) calculations. The free-energy profiles of Pd- and Ni-catalyzed reactions with small and bulky N-heterocyclic carbene (NHC) ligands are calculated to determine the mechanism for regioselectivities. The calculation results show that different metals (Ni vs Pd) lead to regiochemical reversals for the hydrosilylation of allene. The allylsilane is the major product via palladium catalysis with small NHC ligand, while the vinylsilane is the major product via nickel catalysis with bulky NHC ligand. Both electronic and steric factors play a key role in the regioselectivities for the hydrosilylation of allene via Pd and Ni catalysts. The calculation results are in good agreement with observed regioselectivities and could provide insights into the design of new catalysts for the regioselectivity of hydrosilylation reactions.

Antibacterial Activity, in Vitro Cytotoxicity, and Cell Cycle Arrest of Gemini Quaternary Ammonium Surfactants

Twelve gemini quaternary ammonium surfactants have been employed to evaluate the antibacterial activity and in vitro cytotoxicity. The antibacterial effects of the gemini surfactants are performed on Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) with minimum inhibitory concentrations (MIC) ranging from 2.8 to 167.7 μM. Scanning electron microscopy (SEM) analysis results show that these surfactants interact with the bacterial cell membrane, disrupt the integrity of the membrane, and consequently kill the bacteria. The data recorded on C6 glioma and HEK293 human kidney cell lines using an MTT assay exhibit low half inhibitory concentrations (IC50). The influences of the gemini surfactants on the cell morphology, the cell migration ability, and the cell cycle are observed through hematoxylin-eosin (HE) staining, cell wound healing assay, and flow cytometric analyses, respectively. Both the values of MIC and IC50 decrease against the growth of the alkyl chain length of the gemini surfactants with the same spacer group. In the case of surfactants 12-s-12, the MICs and IC50s are found to decrease slightly with the spacer chain length changing from 2 to 8 and again to increase at higher spacer length (s = 10-12). All of the gemini surfactants show great antibacterial activity and cytotoxicity, and they might exhibit potential applications in medical fields.

Study on volatility and flash point of the pseudo-binary mixtures of sunflowerseed-based biodiesel + ethanol

Volatility and flash point for the pseudo-binary mixtures of sunflower seed-based biodiesel+ethanol were measured over the entire composition range. The biodiesel was prepared by the transesterification of sunflower seed oil in supercritical methanol without using any catalyst. The vapor pressures of mixtures of biodiesel+ethanol as a function of temperature were measured by comparative ebulliometry with an inclined ebulliometer. The vapor pressures versus composition at different temperatures and temperatures versus composition at different pressures were obtained from Antoine correlations. It is found that ethanol can adjust effectively the volatility and flash point of the biodiesel. The correlation of the flash points with the vapor pressure data for the pseudo-binary mixtures of biodiesel+ethanol displays agreement with the experimental data obtained by closed cup test.

Antimicrobial activity and cytotoxicity of piperazinium- and guanidinium-based ionic liquids.

Twelve piperazinium- and guanidinium-based ionic liquids (ILs) were synthesized, and characterized by (1)H nuclear magnetic resonance (NMR), thermal gravimetric analyzer (TGA) and differential scanning calorimetry (DSC). The antimicrobial activity and cytotoxicity have been investigated to provide the information whether the newly synthesized ILs are toxic or not. The antimicrobial effects of these ILs on gram negative and gram positive bacteria are evaluated on the basis of the minimum inhibitory concentration (MIC) measurements. The membrane damages of bacteria in the presence of ILs are observed by scanning electron microscopy (SEM). The cytotoxicity data of the ILs on HEK-293 and C6 cells are obtained by MTT cell viability assay. The disruption of cell cycle is analyzed by the flow cytometry. The results show that most of the ILs exhibit low toxicity, and the ILs with tetrafluoroborate anion and with benzene ring on cation are the species with relatively high toxicity among the studied ILs. The fundamental data and results can provide some useful information for the further studies and applications of the ILs.

Novel Guanidinium-Based Ionic Liquids for Highly Efficient SO2 Capture

The application of ionic liquids (ILs) for acidic gas absorption has long been an interesting and challenging issue. In this work, the ethyl sulfate ([C2OSO3](-)) anion has been introduced into the structure of guanidinium-based ILs to form two novel low-cost ethyl sulfate ILs, namely 2-ethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([C2(2)(C1)2(C1)2(3)gu][C2OSO3]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3]). The ethyl sulfate ILs, together with 2-ethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([C2(2)(C1)2(C1)2(3)gu][NTf2]) and 2,2-diethyl-1,1,3,3-tetramethylguanidinium bis(trifluoromethylsulfonyl)imide ([(C2)2(2)(C1)2(C1)2(3)gu][NTf2]), are employed to evaluate the SO2 absorption and desorption performance. The recyclable ethyl sulfate ILs demonstrate high absorption capacities of SO2. At a low pressure of 0.1 bar and at 20 °C, 0.71 and 1.08 mol SO2 per mole of IL can be captured by [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3], respectively. The absorption enthalpy for SO2 absorption with [C2(2)(C1)2(C1)2(3)gu][C2OSO3] and [(C2)2(2)(C1)2(C1)2(3)gu][C2OSO3] are -3.98 and -3.43 kcal mol(-1), respectively. While those by [C2(2)(C1)2(C1)2(3)gu][NTf2] and [(C2)2(2)(C1)2(C1)2(3)gu][NTf2] turn out to be only 0.17 and 0.24 mol SO2 per mole of IL under the same conditions. It can be concluded that the guanidinium ethyl sulfate ILs show good performance for SO2 capture. Quantum chemistry calculations reveal nonbonded weak interactions between the ILs and SO2. The anionic moieties of the ILs play an important role in SO2 capture on the basis of the consistently experimental and computational results.

Preparation and stability of silver/kerosene nanofluids

A series of silver nanoparticles surface-coated with di-n-dodecyldithiophosphate, di-n-cetyldithiophosphate, or di-n-octadecyldithiophosphate have been prepared and have good dispersity in alkanes or kerosene. Stable silver nanofluids can be formed in alkanes or kerosene with the surface-coated silver nanoparticles. Thermal stability of the silver nanofluids has been measured at different temperatures. The effects of the silver nanoparticles on the thermal oxidation of kerosene have been investigated at different temperatures. The coatings can be released from the surface of the silver nanoparticles above 150°C, giving oxygen access to the silver core and inhibiting the kerosene oxidized by oxygen.

New progress in theoretical studies on palladium-catalyzed C−C bond-forming reaction mechanisms

This review reports a series of mechanistic studies on Pd-catalyzed C−C cross-coupling reactions via density functional theory (DFT) calculations. A brief introduction of fundamental steps involved in these reactions is given, including oxidative addition, transmetallation and reductive elimination. We aim to provide an important review of recent progress on theoretical studies of palladium-catalyzed carbon–carbon cross-coupling reactions, including the C−C bond formation via C−H bond activation, decarboxylation, Pd(II)/Pd(IV) catalytic cycle and double palladiums catalysis.