We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonometh...We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.展开更多
To meet the demands on proton therapy in Russia and China, JINR and ASIPP have started to develop a proton therapy facility based on an isochronous superconducting proton accelerator. A 200 Me V/500 n A proton beam wi...To meet the demands on proton therapy in Russia and China, JINR and ASIPP have started to develop a proton therapy facility based on an isochronous superconducting proton accelerator. A 200 Me V/500 n A proton beam will be extracted from the SC200 superconducting proton cyclotron. Due to the energy of the cyclotron being fixed, an energy selection system(ESS) is employed to degrade such energy in order to match the particle energy to a shallower depth. In this article, calculation of beam optics, analysis of beam transmission, and correction of orbit distortion are presented. Studies show that the main factors influencing transmission efficiency of the SC200 ESS beamline are the degrader, collimator, slit, vacuum system, beam diagnostic system, and trajectory correction system. Through the beam optics study, the designed ESS beamline can provide 70–200 Me V proton beam to a treatment room, with a maximum emittance of24 p mm mrad. Also, the controllable momentum spread ranges from 0.1 to 1.0%, which is equivalent to an energy spread from 0.193 to 1.93%. The transmission efficiency about 0.204% can be obtained when the emittance is24 p mm mrad with an energy spread of ± 0.6%.展开更多
Dark matter is identified as negative relative energy between quarks in proton and is generated in cold hydrogen gas with pressure gradient in gravitational field. Positive relative energy PRE can be generated between...Dark matter is identified as negative relative energy between quarks in proton and is generated in cold hydrogen gas with pressure gradient in gravitational field. Positive relative energy PRE can be generated between quarks in protons in cold hydrogen gas in outskirts of the universe. The mechanisms for such creation of dark matter and PRE are reviewed and updated in greater detail and clearer manner. The so-generated dark matter in a galaxy can account for the galaxy’s rotation curve. Star formation in this galaxy uses up the hydrogen atoms and thereby reduces its dark matter content. Dark matter created in intergalactic hydrogen gas can form filaments. In a hypothetical model of the universe, a hydrogen atom with a small amount of negative relative energy or dark matter at the outskirts of this universe can via collisions with other atoms turn into one with a small positive relative energy PRE. Once such a sign change takes place, gravitational attraction switches to anti-gravity repulsion unopposed by any pressure gradient. This leads to a “run away” hydrogen atom moving away from the mass center of the universe and provides a basic mechanism for the accelerating expansion of the universe. This theoretical expansion and the measured redshift data are both compatible with the conception of an acceleratingly expanding universe and complement each other. But they cannot verify each other directly because the present model has been constructed for purposes different from those of the measurements. But it can be shown that both approaches do support each other qualitatively under certain circumstances for small velocities. Dark matter and PRE in the present model are not foreign objects like WIMPs and dark energy-cosmological constant but can only be created in cold hydrogen gas in gravitational field. To achieve this, infrequent collisions among the hydrogen atoms must take place. Dark matter was created first and can eventually later evolve into PRE in the outskirts of the universe and in the intergalactic void. Dark matter and PRE will disappear if the hydrogen atom carrying them becomes ionized as in stars.展开更多
An upper limit of the average ratio dark matter/ordinary matter in galaxies is estimated to be 8.4, in agreement with the observed ratio 5.4. Upper limit of the average ratio dark energy/ordinary matter for slowly mov...An upper limit of the average ratio dark matter/ordinary matter in galaxies is estimated to be 8.4, in agreement with the observed ratio 5.4. Upper limit of the average ratio dark energy/ordinary matter for slowly moving protons in the outer parts of the universe is estimated to be 8.4, much less than the observed ratio 13.6. The discrepancy is tentatively attributed to that the bulk of the protons in these outer parts of the universe moves fastly and their contribution to dark energy has not been estimated. The positive and negative relative energies between the diquark and quark in the proton play the roles of dark energy and dark matter, respectively.展开更多
The spin-forbidden reaction 1HNO(1A')+OH-→3NO-(3Σ-)+H2O has been extensively explored using various CASSCF active spaces with MP2 corrections in several basis sets. Natural bond orbital (NBO) analysis, together ...The spin-forbidden reaction 1HNO(1A')+OH-→3NO-(3Σ-)+H2O has been extensively explored using various CASSCF active spaces with MP2 corrections in several basis sets. Natural bond orbital (NBO) analysis, together with the NBO energetic (deletion) analysis, indicates that the two isomers have nearly equal total energy and could compete with each other in the title reaction. More significantly, the singlet/triplet surface crossing regions have been examined and the spinorbit coupling (SOC) and energetics have been computed. The computational results indicate that the SOC is very large at the crossing point T1/S0 trans (ca.40.9 cm-1). Moreover, the T1/S0 trans has a low energy of 10.67 kcal/mol relative to that of trans-S0. Therefore, the surface crossing to the triplet state seems much more efficient at the T1/S0 trans region along the minimum energy path (MEP), However, The values of single (P1ISC) and double (P2ISC) passes estimated at T1/S0 trans show that the ISC occurs with a little probability.展开更多
The injector Scheme- 1 （or Injector- I ） of the C-ADS linac is a 10 mA 10 MeV proton linac working in C／V mode. It is mainly comprised of a 3.2 MeV room-temperature 4-vane RFQ and twelve superconducting single-spok...The injector Scheme- 1 （or Injector- I ） of the C-ADS linac is a 10 mA 10 MeV proton linac working in C／V mode. It is mainly comprised of a 3.2 MeV room-temperature 4-vane RFQ and twelve superconducting single-spoke cavities housed in a long cryostat. Error analysis including alignment and field errors, and static and dynamic ones for the illjector are presented. Based on detailed numerical simulations, an orbit correction scheme has been designed, which shows that with correction the rms residual orbit errors can be controlled within 0.3 mm and a beam loss rate of 1.7× 10-6 is obtained. To reduce the beam loss rate further, an improved lattice design for the superconducting spoke cavity section has been studied.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574115 and 11704146)
文摘We theoretically investigate the excited state intramolecular proton transfer(ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory(DFT) and time-dependent density functional theory(TDDFT) methods for HNP monomer are introduced. Moreover, the "our own n-layered integrated molecular orbital and molecular mechanics"(ONIOM) method(TDDFT:universal force field(UFF)) is used to reveal the aggregation-induced emission(AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital(HOMO) and lowest unoccupied molecular orbital(LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population(ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.
基金supported in part by the National Natural Science Foundation of China(No.51507173)Anhui Province Natural Science Foundation of China(No.1608085QE93)
文摘To meet the demands on proton therapy in Russia and China, JINR and ASIPP have started to develop a proton therapy facility based on an isochronous superconducting proton accelerator. A 200 Me V/500 n A proton beam will be extracted from the SC200 superconducting proton cyclotron. Due to the energy of the cyclotron being fixed, an energy selection system(ESS) is employed to degrade such energy in order to match the particle energy to a shallower depth. In this article, calculation of beam optics, analysis of beam transmission, and correction of orbit distortion are presented. Studies show that the main factors influencing transmission efficiency of the SC200 ESS beamline are the degrader, collimator, slit, vacuum system, beam diagnostic system, and trajectory correction system. Through the beam optics study, the designed ESS beamline can provide 70–200 Me V proton beam to a treatment room, with a maximum emittance of24 p mm mrad. Also, the controllable momentum spread ranges from 0.1 to 1.0%, which is equivalent to an energy spread from 0.193 to 1.93%. The transmission efficiency about 0.204% can be obtained when the emittance is24 p mm mrad with an energy spread of ± 0.6%.
文摘Dark matter is identified as negative relative energy between quarks in proton and is generated in cold hydrogen gas with pressure gradient in gravitational field. Positive relative energy PRE can be generated between quarks in protons in cold hydrogen gas in outskirts of the universe. The mechanisms for such creation of dark matter and PRE are reviewed and updated in greater detail and clearer manner. The so-generated dark matter in a galaxy can account for the galaxy’s rotation curve. Star formation in this galaxy uses up the hydrogen atoms and thereby reduces its dark matter content. Dark matter created in intergalactic hydrogen gas can form filaments. In a hypothetical model of the universe, a hydrogen atom with a small amount of negative relative energy or dark matter at the outskirts of this universe can via collisions with other atoms turn into one with a small positive relative energy PRE. Once such a sign change takes place, gravitational attraction switches to anti-gravity repulsion unopposed by any pressure gradient. This leads to a “run away” hydrogen atom moving away from the mass center of the universe and provides a basic mechanism for the accelerating expansion of the universe. This theoretical expansion and the measured redshift data are both compatible with the conception of an acceleratingly expanding universe and complement each other. But they cannot verify each other directly because the present model has been constructed for purposes different from those of the measurements. But it can be shown that both approaches do support each other qualitatively under certain circumstances for small velocities. Dark matter and PRE in the present model are not foreign objects like WIMPs and dark energy-cosmological constant but can only be created in cold hydrogen gas in gravitational field. To achieve this, infrequent collisions among the hydrogen atoms must take place. Dark matter was created first and can eventually later evolve into PRE in the outskirts of the universe and in the intergalactic void. Dark matter and PRE will disappear if the hydrogen atom carrying them becomes ionized as in stars.
文摘An upper limit of the average ratio dark matter/ordinary matter in galaxies is estimated to be 8.4, in agreement with the observed ratio 5.4. Upper limit of the average ratio dark energy/ordinary matter for slowly moving protons in the outer parts of the universe is estimated to be 8.4, much less than the observed ratio 13.6. The discrepancy is tentatively attributed to that the bulk of the protons in these outer parts of the universe moves fastly and their contribution to dark energy has not been estimated. The positive and negative relative energies between the diquark and quark in the proton play the roles of dark energy and dark matter, respectively.
基金the Natural Science Education Foundation of Gansu Province, China (Grant No. 021-22)
文摘The spin-forbidden reaction 1HNO(1A')+OH-→3NO-(3Σ-)+H2O has been extensively explored using various CASSCF active spaces with MP2 corrections in several basis sets. Natural bond orbital (NBO) analysis, together with the NBO energetic (deletion) analysis, indicates that the two isomers have nearly equal total energy and could compete with each other in the title reaction. More significantly, the singlet/triplet surface crossing regions have been examined and the spinorbit coupling (SOC) and energetics have been computed. The computational results indicate that the SOC is very large at the crossing point T1/S0 trans (ca.40.9 cm-1). Moreover, the T1/S0 trans has a low energy of 10.67 kcal/mol relative to that of trans-S0. Therefore, the surface crossing to the triplet state seems much more efficient at the T1/S0 trans region along the minimum energy path (MEP), However, The values of single (P1ISC) and double (P2ISC) passes estimated at T1/S0 trans show that the ISC occurs with a little probability.
基金Supported by China ADS Project(XDA03020000)National Natural Science Foundation of China(11235012)
文摘The injector Scheme- 1 （or Injector- I ） of the C-ADS linac is a 10 mA 10 MeV proton linac working in C／V mode. It is mainly comprised of a 3.2 MeV room-temperature 4-vane RFQ and twelve superconducting single-spoke cavities housed in a long cryostat. Error analysis including alignment and field errors, and static and dynamic ones for the illjector are presented. Based on detailed numerical simulations, an orbit correction scheme has been designed, which shows that with correction the rms residual orbit errors can be controlled within 0.3 mm and a beam loss rate of 1.7× 10-6 is obtained. To reduce the beam loss rate further, an improved lattice design for the superconducting spoke cavity section has been studied.
