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| 1 | Protic vs aprotic ionic liquid for CO2 fixation:A simulation study显示文摘The cycloaddition of CO2 with epoxides catalyzed by ionic liquids(ILs)has been a widely ongoing studied hot topic over the years.Recent experimental research has shown that the protic ionic liquids(PILs)behave stronger hydrogen proton donating ability than aprotic ionic liquids(APILs),and can effectively catalyze the cycloaddition of CO2.Unfortunately,the mechanistic explanation remains primarily unraveled.Herein,a detailed simulation study on the cycloaddition reaction catalyzed by PIL([HDBU][Mim])in comparison with APIL([MeDBU][Mim])re-action catalysts was conducted,including the three-step route(ring-opening of PO(propylene oxide),insertion of CO2 and ring-closure of propylene carbonate(PC))and two-step route(simultaneously ring-opening of PO and addition of CO2,and then ring-closure of PC).Based on the activation energy barrier of the rate-determining step,PIL preferentially activates PO as the optimal route for the reaction with the energy barrier of 23.2 kcal mol-1,while that of APIL is 31.2 kcal mol-1.The role of[HDBU]+in the reaction was also explored and found that the direct formation of intermolecular hydrogen bond(H-bond)between[HDBU]+and the reactants(PO+CO2)was unfavorable for the reaction,while the cooperation with the anion[Mim]-to assist indirectly was more conducive.To fully consider the reaction microenvironment of ILs,ONIOM calculation was used to study the solvent effect.At last,the above conclusions were further verified by the analysis of intermediates with charge,non-covalent interaction(NCI),and atoms in molecules(AIM)methods.The computational findings show that ILs studied in this work have dual functions of catalyst and solvent,enabling a microscopic understanding of the ILs catalyst for CO2 utilization as well as providing guidance for the rational design of more efficient ILs-based catalysts. | Wenzhong Sun Meichen Wang Yaqin Zhang Weilu Ding Feng Huo Li Wei Hongyan He | 2020 | Green Energy & Environment2020，5，2： | 4 |
| 2 | Persistence of Cry1Ac Protein from Transgenic Bt Cotton Cultivation and Residue Returning in Fields and Its Effect on Functional Diversity of Soil Microbial Communities显示文摘The persistence of Cry1 Ac protein in the soil and its effect on soil microbial communities are a core issue in assessing the ecological risk of transgenic Bacillus thuringiensis(Bt) cotton. In this study a field experiment was conducted on the cultivation of transgenic Bt cotton(Jin 26 and BtJ i 668) with the immediate returning of residues to the fields, in order to quantify the Cry1 Ac protein content in the fields and investigate its effects on the functional diversity of soil microbial communities. Cry1 Ac protein in the residue-soil mixture was gradually degraded in the transgenic Bt cotton fields. After transgenic Bt cotton straw was returned to the fields for 30 d, 63.73%and 58.33% of the initial amounts of Cry1 Ac protein were degraded in the Jin 26 and BtJ i 668 fields, respectively. Before the crops were sown in the following year(180 d after returning the straw), no Cry1 Ac protein was detected in the fields. After returning the cotton straw to the fields for 30 d, the Shannon-Wiener and McIntosh indices of soil microbial communities in the transgenic Bt cotton fields were significantly higher than those in the non-transgenic cotton fields. Meanwhile, the utilization of carbon sources including amino acids, amines, and carbohydrates by the soil microbial communities significantly increased. Both the McIntosh index and the utilization of carbohydrates increased until 180 d. Principal component analysis revealed that amino acids, amides, and carbohydrates were the main carbon sources distinguishing the two principal component factors. These findings indicated that Cry1 Ac protein did not accumulate in the fields after transgenic Bt cotton was planted for one year and the residues were immediately returned to the fields; however, the original functional diversity of soil microbial communities was affected continuously. | ZHANG Meijun FENG Meichen XIAO Lujie SONG Xiaoyan Guangwei DING YANG Wude | 2019 | Pedosphere2019，29，1： | 2 |
| 3 | Sealing reliability modeling of aviation seal based on interval uncertainty method and multidimensional response surface显示文摘Many variables affect the sealing performance, and their distribution characteristics are difficult to obtain with probabilistic methods owing to the high cost involved. Numerous problems in engineering are similar due to the appearance of small-sample parameters. In this study, the sealing reliability of an aviation seal was defined as the research object, and an interval uncertainty method and multidimensional response surface were proposed to calculate the sealing reliability.Based on this, we first analyzed the failure mechanism of the aviation seal and established a leakage rate model. Then, based on the non-probabilistic interval model, an interval uncertainty method was proposed to construct the analytical model. With reference to the limit state equation from the structural reliability theory, the multidimensional response surface was used for fast calculation.Then, we chose the single-cylinder gas steering gear used in aircraft as the case study, its sealing reliability in working and non-working statuses were calculated, and the results were verified with the actual maintenance records. By analyzing the sensitivity of some variables, we can improve the sealing reliability of the aviation seal by improving the surface roughness only if the cost allows.Finally, we consider that the method proposed in this study realizes the application of smallsample uncertainty analysis in reliability analysis, and could provide a feasible way to solve the similar problems in engineering with multidimensional and small-sample parameters. | Baopeng LIAO Bo SUN Yu LI Meichen YAN Yi REN Qiang FENG Dezhen YANG Kun ZHOU | 2019 | Chinese Journal of Aeronautics2019，32，9： | 1 |
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