Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO_(2) and N_(2) adsorption and separation by density functional theory and grand canonical Monte–Carlo simulation.Azo-based pillar[6]arene ...Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO_(2) and N_(2) adsorption and separation by density functional theory and grand canonical Monte–Carlo simulation.Azo-based pillar[6]arene provides suitable environment for CO_(2) adsorption and selectivity.The adsorption and selectivity results show that introducing azo groups can effectively improve CO_(2) adsorption and selectivity over N_(2),and both CO_(2) adsorption and CO_(2) selectivity over N_(2) follow the sequence pillar[6]arene N_(4)>pillar[6]arene N2>pillar[6]arene.Pillar[6]arene N_(4) exhibits CO_(2) adsorption capacity of1.36 mmol/g,and superior selectivity of CO_(2) over N_(2) of116.75 with equal molar fraction at 1 bar(1 bar=105 Pa)and 298 K.Interaction analysis confirms that both the Coulomb and van derWaals interactions between CO_(2) with pillar[6]arene frameworks are greater than that of N_(2).The stronger affinity of CO_(2) with pillar[6]arene N_(4) than other structures and the larger isosteric heat differences between CO_(2) and N2 rendered pillar[6]arene N4 to present the high CO_(2) adsorption capacity and high CO_(2) selectivity over N_(2).Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO_(2) capture and separation.展开更多
The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-res...The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba＋C3HTBr→BaBr＋C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.展开更多
Transparent conducting Zn-Sn-O films were deposited on Polypropylene adipate thin-film substrates at Iow temperature by r. f. magnetron sputtering. The structural, electrical and optical properties of the deposited fi...Transparent conducting Zn-Sn-O films were deposited on Polypropylene adipate thin-film substrates at Iow temperature by r. f. magnetron sputtering. The structural, electrical and optical properties of the deposited films were investigated. All the obtained films are of amorphous structure and have a very good adhesion to the substrates. The resistivity, carrier concentration and Hall mobility of the film are 1.3× 10-2 Ω @ cm, 4.1 × 1019 cm-3 and 12.4 cm2 @ V-1 @ s-1, respectively. The transmittance of the film reaches 82%.展开更多
基金Project supported by Shandong Province Higher Education Science and Technology Program,China(Grant No.J17KA016)State Key Laboratory of Bio-Fibers and Eco-Textiles(Grant No.K2019-12)the Cultivation Fund of Henan Normal University,China(Grant No.2020PL15).
文摘Azo-based pillar[6]arene supramolecular organic frameworks are reported for CO_(2) and N_(2) adsorption and separation by density functional theory and grand canonical Monte–Carlo simulation.Azo-based pillar[6]arene provides suitable environment for CO_(2) adsorption and selectivity.The adsorption and selectivity results show that introducing azo groups can effectively improve CO_(2) adsorption and selectivity over N_(2),and both CO_(2) adsorption and CO_(2) selectivity over N_(2) follow the sequence pillar[6]arene N_(4)>pillar[6]arene N2>pillar[6]arene.Pillar[6]arene N_(4) exhibits CO_(2) adsorption capacity of1.36 mmol/g,and superior selectivity of CO_(2) over N_(2) of116.75 with equal molar fraction at 1 bar(1 bar=105 Pa)and 298 K.Interaction analysis confirms that both the Coulomb and van derWaals interactions between CO_(2) with pillar[6]arene frameworks are greater than that of N_(2).The stronger affinity of CO_(2) with pillar[6]arene N_(4) than other structures and the larger isosteric heat differences between CO_(2) and N2 rendered pillar[6]arene N4 to present the high CO_(2) adsorption capacity and high CO_(2) selectivity over N_(2).Our results highlight the potential of azo-functionalization as an excellent means to improve pillar[6]arene for CO_(2) capture and separation.
基金Project supported by the National Natural Science Foundation of China （Grant No. 40906051）.
文摘The quasi-classical trajectory （QCT） method based on the extended London-Eyring-Polanyi Sato potential en- ergy surface is used to investigate the product vibrational distribution, angular distribution and angle-resolved kinetic distribution of the reaction Ba＋C3HTBr→BaBr＋C3H7 at 2.58 kcal/mol. The calculated results show that the product BaBr vibrational distribution is quite hot, the vibrational population peaks are located at v = 12, and the angular product distribution tends to backward scattering. The calculated angle-resolved kinetic distribution shows that the kinetic distribution is obviously related to angle. The QCT results are always qualitatively acceptable and sometimes even quantitatively.
基金the National Natural Science Foondation of China(Grant No.60276044)Ministry of Education of China Science and Technology Study Accented Term(02165)
文摘Transparent conducting Zn-Sn-O films were deposited on Polypropylene adipate thin-film substrates at Iow temperature by r. f. magnetron sputtering. The structural, electrical and optical properties of the deposited films were investigated. All the obtained films are of amorphous structure and have a very good adhesion to the substrates. The resistivity, carrier concentration and Hall mobility of the film are 1.3× 10-2 Ω @ cm, 4.1 × 1019 cm-3 and 12.4 cm2 @ V-1 @ s-1, respectively. The transmittance of the film reaches 82%.
