In order to obtain liquefied products with higher yields of aromatic molecules to produce mesophase pitch,a good understanding of the relevant reaction mechanisms is required.Reactive molecular dynamics simulations we...In order to obtain liquefied products with higher yields of aromatic molecules to produce mesophase pitch,a good understanding of the relevant reaction mechanisms is required.Reactive molecular dynamics simulations were used to study the thermal reactions of pyrene,1-methylpyrene,7,8,9,10-tetrahydrobenzopyrene,and mixtures of pyrene with 1-octene,cyclohexene,or styrene.The reactant conversion rates,reaction rates,and product distributions were calculated and compared,and the mechanisms were analyzed and discussed.The results demonstrated that methyl and naphthenic structures in aromatics might improve the conversion rates of reactants in hydrogen transfer processes,but their steric hindrances prohibited the generation of high polymers.The naphthenic structures could generate more free radicals and presented a more obvious inhibition effect on the condensation of polymers compared with the methyl side chains.It was discovered that when different olefins were mixed with pyrene,1-octene primarily underwent pyrolysis reactions,whereas cyclohexene mainly underwent hydrogen transfer reactions with pyrene and styrene,mostly producing superconjugated biradicals through condensation reactions with pyrene.In the mixture systems,the olefins scattered aromatic molecules,hindering the formation of pyrene trimers and higher polymers.According to the reactive molecular dynamics simulations,styrene may enhance the yield of dimer and enable the controlled polycondensation of pyrene.展开更多
为了解不同水氮互作下不同年代推广冬小麦品种(现代品种冀麦325和20世纪70年代品种冀麦7)籽粒产量及光合特性的变化,于2017-2018年度(丰水年)和2018-2019年度(枯水年)冬小麦生长季,在长期水氮定位试验田进行了灌水量、施氮量和品种三因...为了解不同水氮互作下不同年代推广冬小麦品种(现代品种冀麦325和20世纪70年代品种冀麦7)籽粒产量及光合特性的变化,于2017-2018年度(丰水年)和2018-2019年度(枯水年)冬小麦生长季,在长期水氮定位试验田进行了灌水量、施氮量和品种三因子裂裂区试验。主区为灌水,设生育期灌拔节水750 m 3·hm-2(灌1水)和灌拔节水750 m 3·hm-2+开花水750 m 3·hm-2(灌2水);副区为氮肥,设不施氮(N0)及施氮总量为60(N1)、120(N2)、180(N3)、240(N4)和300 kg·hm-2(N5)6个水平。结果表明,2017-2018年度,相同灌溉水平下,小麦开花期旗叶光合速率、蒸腾速率随施氮量增加均先增后减,冀麦325旗叶光合速率、蒸腾速率最大值对应的氮肥处理均为N2,冀麦7均为N3;冀麦325的产量随施氮量增加总体均呈逐渐增加的趋势,N2处理产量基本达到稳定值,再多施氮时灌1水有减产趋势,灌2水的产量增加缓慢;冀麦7的产量随施氮量增加均先增后减,灌1水时N2处理产量较高(仅低于N5),灌2水时N2处理产量最大。2018-2019年度,相同灌溉水平下,两个小麦品种籽粒产量随施氮量增加均先增后减,灌1水和灌2水时产量最大值对应的氮肥处理分别为N3和N2。在丰水年,不同年代冬小麦灌1水、灌2水的最佳施氮量均为120 kg·hm-2;在枯水年,灌1水和灌2水的最佳施氮量分别为180 kg·hm-2和120 kg·hm-2。展开更多
基金financially supported by the National Natural Science Foundation of China(Approval No.42172168).
文摘In order to obtain liquefied products with higher yields of aromatic molecules to produce mesophase pitch,a good understanding of the relevant reaction mechanisms is required.Reactive molecular dynamics simulations were used to study the thermal reactions of pyrene,1-methylpyrene,7,8,9,10-tetrahydrobenzopyrene,and mixtures of pyrene with 1-octene,cyclohexene,or styrene.The reactant conversion rates,reaction rates,and product distributions were calculated and compared,and the mechanisms were analyzed and discussed.The results demonstrated that methyl and naphthenic structures in aromatics might improve the conversion rates of reactants in hydrogen transfer processes,but their steric hindrances prohibited the generation of high polymers.The naphthenic structures could generate more free radicals and presented a more obvious inhibition effect on the condensation of polymers compared with the methyl side chains.It was discovered that when different olefins were mixed with pyrene,1-octene primarily underwent pyrolysis reactions,whereas cyclohexene mainly underwent hydrogen transfer reactions with pyrene and styrene,mostly producing superconjugated biradicals through condensation reactions with pyrene.In the mixture systems,the olefins scattered aromatic molecules,hindering the formation of pyrene trimers and higher polymers.According to the reactive molecular dynamics simulations,styrene may enhance the yield of dimer and enable the controlled polycondensation of pyrene.
文摘为了解不同水氮互作下不同年代推广冬小麦品种(现代品种冀麦325和20世纪70年代品种冀麦7)籽粒产量及光合特性的变化,于2017-2018年度(丰水年)和2018-2019年度(枯水年)冬小麦生长季,在长期水氮定位试验田进行了灌水量、施氮量和品种三因子裂裂区试验。主区为灌水,设生育期灌拔节水750 m 3·hm-2(灌1水)和灌拔节水750 m 3·hm-2+开花水750 m 3·hm-2(灌2水);副区为氮肥,设不施氮(N0)及施氮总量为60(N1)、120(N2)、180(N3)、240(N4)和300 kg·hm-2(N5)6个水平。结果表明,2017-2018年度,相同灌溉水平下,小麦开花期旗叶光合速率、蒸腾速率随施氮量增加均先增后减,冀麦325旗叶光合速率、蒸腾速率最大值对应的氮肥处理均为N2,冀麦7均为N3;冀麦325的产量随施氮量增加总体均呈逐渐增加的趋势,N2处理产量基本达到稳定值,再多施氮时灌1水有减产趋势,灌2水的产量增加缓慢;冀麦7的产量随施氮量增加均先增后减,灌1水时N2处理产量较高(仅低于N5),灌2水时N2处理产量最大。2018-2019年度,相同灌溉水平下,两个小麦品种籽粒产量随施氮量增加均先增后减,灌1水和灌2水时产量最大值对应的氮肥处理分别为N3和N2。在丰水年,不同年代冬小麦灌1水、灌2水的最佳施氮量均为120 kg·hm-2;在枯水年,灌1水和灌2水的最佳施氮量分别为180 kg·hm-2和120 kg·hm-2。
