Self-diffusion of water has been investigated by molecular dynamics simulations. It was found that the preference of the direction in self-diffusion of water is orientation dependent in a finite time. For a time of-lO...Self-diffusion of water has been investigated by molecular dynamics simulations. It was found that the preference of the direction in self-diffusion of water is orientation dependent in a finite time. For a time of-lO0 ps, there are more possibilities for water molecules moving along the initial dipole orientation than in the opposite direction. This reveals that self-diffusion of water molecules is asymmetric in a finite time. We tested four water models and found that they all show similar asymmetric diffusion, indicating that asymmetric diffusion of water is intrinsic behavior rather than induced by the water model. These results are important for understanding and application of asymmetric diffusion in research fields such as biological water and confined water in small dimensions.展开更多
How to control the dipole orientation of organic emitters is a challenge in the field of organic light-emitting diodes(OLEDs).Herein,a linear thermally activated delayed fluorescence(TADF)molecule,PhNAI-PMSBA,bearing ...How to control the dipole orientation of organic emitters is a challenge in the field of organic light-emitting diodes(OLEDs).Herein,a linear thermally activated delayed fluorescence(TADF)molecule,PhNAI-PMSBA,bearing a 1,8-naphthalimide-acridine framework was designed by a doublesite long-axis extension strategy to actively control the dipole orientation.The horizontal ratio of emitting dipole orientation of PhNAI-PMSBA reaches 95%,substantially higher than that of isotropic emitters(67%).This unique feature is associated with the intrinsically horizontal molecular orientation of PhNAI-PMSBA and the good agreement between its transition dipole moment direction and molecular long axis.The PhNAI-PMSBA-based OLED achieves an ultrahigh optical outcoupling efficiency of 43.2%and thus affords one of the highest red electroluminescence with an external quantum efficiency of 22.3%and the Commission International de l’Eclairage 1931 coordinates at around(0.60,0.40).展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11175230 and 11474299)the Innovation Program of Shanghai Municipality Education Commission,China(Grant No.14ZZ095)
文摘Self-diffusion of water has been investigated by molecular dynamics simulations. It was found that the preference of the direction in self-diffusion of water is orientation dependent in a finite time. For a time of-lO0 ps, there are more possibilities for water molecules moving along the initial dipole orientation than in the opposite direction. This reveals that self-diffusion of water molecules is asymmetric in a finite time. We tested four water models and found that they all show similar asymmetric diffusion, indicating that asymmetric diffusion of water is intrinsic behavior rather than induced by the water model. These results are important for understanding and application of asymmetric diffusion in research fields such as biological water and confined water in small dimensions.
基金the National Natural Science Foundation of China(51873158,51573141,91833304 and 91433201)the National Key R&D Program of China(2016YFB0401002)+4 种基金Shenzhen Science and Technolgy Program(KQTD20170330110107046 and JCYJ20190808151209557)the Key Technological Innovation Program of Hubei Province(2018AAA013)the Natural Science Foundation for Distinguished Young Scholars of Hubei Province(2017CFA033)the support from the Ministry of Science and Technology of Taiwan(MOST 107-2221-E-002-160-MY3 and 108-2221-E-002-148-MY3)the post-doctoral fellowship from the Ministry of Education(MOE)of Taiwan。
文摘How to control the dipole orientation of organic emitters is a challenge in the field of organic light-emitting diodes(OLEDs).Herein,a linear thermally activated delayed fluorescence(TADF)molecule,PhNAI-PMSBA,bearing a 1,8-naphthalimide-acridine framework was designed by a doublesite long-axis extension strategy to actively control the dipole orientation.The horizontal ratio of emitting dipole orientation of PhNAI-PMSBA reaches 95%,substantially higher than that of isotropic emitters(67%).This unique feature is associated with the intrinsically horizontal molecular orientation of PhNAI-PMSBA and the good agreement between its transition dipole moment direction and molecular long axis.The PhNAI-PMSBA-based OLED achieves an ultrahigh optical outcoupling efficiency of 43.2%and thus affords one of the highest red electroluminescence with an external quantum efficiency of 22.3%and the Commission International de l’Eclairage 1931 coordinates at around(0.60,0.40).
