The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic simulation.Since the limitation of quantum mechanics calculating resources,the interaction ...The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic simulation.Since the limitation of quantum mechanics calculating resources,the interaction energy based on quantum mechanics can not be merged into molecular dynamic simulation for a long time scale.A deep learning framework,deep tensor neural network,is applied to predict the interaction energy of three organic related systems within the quantum mechanics level of accuracy.The geometric structure and atomic types of molecular conformation,as the data descriptors,are applied as the network inputs to predict the interaction energy in the system.The neural network is trained with the hierarchically generated conformations data set.The complex tensor hidden layers are simplified and trained in the optimization process.The predicted results of different molecular sys tems indica te that deep t ensor neural net work is capable to predic t the interaction energy with 1 kcal/mol of the mean absolute error in a relatively short time.The prediction highly improves the efficiency of interaction energy calculation.The whole proposed framework provides new insights to introducing deep learning technology into the interaction energy calculation.展开更多
Based on the fundamental equations of piezoelasticity of quasicrystal material,we investigated the interaction between a screw dislocation and a wedge-shaped crack in the piezoelectricity of one-dimensional hexagonal ...Based on the fundamental equations of piezoelasticity of quasicrystal material,we investigated the interaction between a screw dislocation and a wedge-shaped crack in the piezoelectricity of one-dimensional hexagonal quasicrystals.Explicit analytical solutions are obtained for stress and electric displacement intensity factors of the crack,as well as the force on dislocation.The derivation is based on the conformal mapping method and the perturbation technique.The influences of the wedge angle and dislocation location on the image force are also discussed.The results obtained in this paper can be fully reduced to some special cases already available or deriving new ones.展开更多
We analyze the electromagnetic interaction between local surface plasmon polaritons （SPPs） and an atmospheric surface wave plasma jet （ASWPJ） in combination with our designed discharge device. Before discharge, th...We analyze the electromagnetic interaction between local surface plasmon polaritons （SPPs） and an atmospheric surface wave plasma jet （ASWPJ） in combination with our designed discharge device. Before discharge, the excitation of the SPPs and the spatial distribution of the enhanced electric field are analyzed. During discharge, the critical breakdown electric field of the gases at atmospheric gas pressure and the surface wave of the SPPs converted into electron plasma waves at resonant points are studied. After discharge, the ionization development process of the ASWPJ is simulated using a two- dimensional fluid model. Our results suggest that the local enhanced electric field of SPPs is merely the precondition of gas breakdown, and the key mechanism in maintaining the discharge development of a low-power ASWPJ is the wave-mode conversion of the local enhanced electric field at the resonant point.展开更多
Investigation of charge-transfer （CT） complexes of drugs has been recognized as an important phenomenon in understanding of the drug-receptor binding mechanism. Structural, thermal, morpholo-gical and biological beh...Investigation of charge-transfer （CT） complexes of drugs has been recognized as an important phenomenon in understanding of the drug-receptor binding mechanism. Structural, thermal, morpholo-gical and biological behavior of CT complexes formed between drug quinidine （Qui） as a donor and quinol （QL）, picric acid （PA） or dichlorodicyanobenzoquinone （DDQ） as acceptors were reported. The newly synthesized CT complexes have been spectroscopically characterized via elemental analysis;infrared （IR）, Raman, 1H NMR and electronic absorption spectroscopy; powder X-ray diffraction （PXRD）;thermogravimetric （TG） analysis and scanning electron microscopy （SEM）. It was found that the obtained complexes are nanoscale, semi-crystalline particles, thermally stable and spontaneous. The molecular composition of the obtained complexes was determined using spectrophotometric titration method and was found to be 1：1 ratios （donor：acceptor）. Finally, the biological activities of the obtained CT complexes were tested for their antibacterial activities. The results obtained herein are satisfactory for estimation of drug Qui in the pharmaceutical form展开更多
We analyze the radial and vertical metallicity and [α/Fe] gradients of the disk stars of a disk galaxy simulated in a fully cosmological setting with the chemo- dynamical galaxy evolution code GCD＋. We study how the...We analyze the radial and vertical metallicity and [α/Fe] gradients of the disk stars of a disk galaxy simulated in a fully cosmological setting with the chemo- dynamical galaxy evolution code GCD＋. We study how the radial abundance gradients vary as a function of height above the plane and find that the metallicity （[α/Fe]） gra- dient becomes more positive （negative） with increasing height, changing sign around 1.5 kpc above the plane. At the largest vertical height （2 〈 丨z丨 〈 3 kpc）, our simulated galaxy shows a positive radial metallicity gradient. We find that the positive metallicity gradient is caused by the age-metallicity and age-velocity dispersion relation, where younger stars have higher metallicity and lower velocity dispersion. Due to the age- velocity dispersion relation, a greater fraction of younger stars reaches 丨z丨 〉 2 kpc at the outer region, because of the lower gravitational restoring force of the disk, i.e. flaring. As a result, the fraction of younger stars with higher metallicity due to the age-metallicity relation becomes higher at the outer radii, which makes the median metallicity higher at the outer radii. Combining this result with the recently observed age-metallicity and age-velocity dispersion relation for the Milky Way thick disk stars suggested by Haywood et al., we argue that the observed （small） positive radial metal- licity gradient at large heights of the Milky Way disk stars can be explained by flaring of the younger thick and/or thin disk stars.展开更多
Effects of Si^3＋ and H＋ irradiation on tungsten were investigated by internal friction （IF） technique. Scanning electron microscope （SEM） analysis revealed that sequential dual Si＋H irradiation resulted in more...Effects of Si^3＋ and H＋ irradiation on tungsten were investigated by internal friction （IF） technique. Scanning electron microscope （SEM） analysis revealed that sequential dual Si＋H irradiation resulted in more serious damage than single Si irradiation. After irradiation, the IF background was significantly enhanced. Besides, two obvious IF peaks were initially found in tem- perature range of 70～330 K in the sequential Si＋H irradiated tungsten sample. The mechanism of increased IF background for the irradiated samples was suggested to originate from the high density dislocations induced by ion irradiation. On the other hand, the relaxation peak PL and non-relaxation peak PH in the Si＋H irradiated sample were ascribed to the interaction process of hydrogen atoms with mobile dislocations and transient processes of hydrogen redistribution, respectively. The obtained experimental results verified the high sensitivity of IF method on the irradiation damage behaviors in nuclear materials.展开更多
The hybrid metal-organic framework [（CH3）2NH2]Fe（HCOO）3 with a perovskite-like structure exhibits a variety of unusual magnetic behaviors at low temperatures. While the long-distance super-exchange through the Fe-...The hybrid metal-organic framework [（CH3）2NH2]Fe（HCOO）3 with a perovskite-like structure exhibits a variety of unusual magnetic behaviors at low temperatures. While the long-distance super-exchange through the Fe-（Y-CH-O- Fe exchange path leads to a canted antiferromagnetic ordering at TN - 19 K, a second transition of magnetic blocking develops at TB- 9 K. The stair-shaped magnetization hysteresis loops below TB resemble the behaviors of resonant quantum tunneling of magnetization in single-molecular quantum magnets. Moreover, the magnetic relaxation also exhibits several features of resonant quantum relaxation, such as the exponential law with a single characteristic relaxation time, and the nonmonotonic dependence of relaxation rate on the applied magnetic field with a much faster relaxation around the resonant fields. The origin of quantum tunneling behaviors in the [（CH3）2NH2]Fe（HCOO）3 metal-organic framework is discussed in terms of magnetic phase separation due to the modification of hydrogen bonding on the long-distance super-exchange interaction.展开更多
基金This work was supported by the National Natural Science Foundation of China(No.21933010 to Guo-hui Li).
文摘The interaction energy of two molecules system plays a critical role in analyzing the interacting effect in molecular dynamic simulation.Since the limitation of quantum mechanics calculating resources,the interaction energy based on quantum mechanics can not be merged into molecular dynamic simulation for a long time scale.A deep learning framework,deep tensor neural network,is applied to predict the interaction energy of three organic related systems within the quantum mechanics level of accuracy.The geometric structure and atomic types of molecular conformation,as the data descriptors,are applied as the network inputs to predict the interaction energy in the system.The neural network is trained with the hierarchically generated conformations data set.The complex tensor hidden layers are simplified and trained in the optimization process.The predicted results of different molecular sys tems indica te that deep t ensor neural net work is capable to predic t the interaction energy with 1 kcal/mol of the mean absolute error in a relatively short time.The prediction highly improves the efficiency of interaction energy calculation.The whole proposed framework provides new insights to introducing deep learning technology into the interaction energy calculation.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11262017,11262012,and 11462020)the Natural Science Foundation of Inner Mongolia Autonomous Region,China(Grant No.2015MS0129)+1 种基金the Programme of Higher-level Talents of Inner Mongolia Normal University(Grant No.RCPY-2-2012-K-035)the Key Project of Inner Mongolia Normal University(Grant No.2014ZD03)
文摘Based on the fundamental equations of piezoelasticity of quasicrystal material,we investigated the interaction between a screw dislocation and a wedge-shaped crack in the piezoelectricity of one-dimensional hexagonal quasicrystals.Explicit analytical solutions are obtained for stress and electric displacement intensity factors of the crack,as well as the force on dislocation.The derivation is based on the conformal mapping method and the perturbation technique.The influences of the wedge angle and dislocation location on the image force are also discussed.The results obtained in this paper can be fully reduced to some special cases already available or deriving new ones.
基金Project supported by the National Natural Science Foundation of China(Grant No.11105002)the Open-end Fund of State Key Laboratory of Structural Analysis for Industrial Equipment,China(Grant No.GZ1215)+1 种基金the Natural Science Foundation for University in Anhui Province of China(Grant No.KJ2013A106)the Doctoral Scientific Research Funds of Anhui University of Science and Technology,China
文摘We analyze the electromagnetic interaction between local surface plasmon polaritons （SPPs） and an atmospheric surface wave plasma jet （ASWPJ） in combination with our designed discharge device. Before discharge, the excitation of the SPPs and the spatial distribution of the enhanced electric field are analyzed. During discharge, the critical breakdown electric field of the gases at atmospheric gas pressure and the surface wave of the SPPs converted into electron plasma waves at resonant points are studied. After discharge, the ionization development process of the ASWPJ is simulated using a two- dimensional fluid model. Our results suggest that the local enhanced electric field of SPPs is merely the precondition of gas breakdown, and the key mechanism in maintaining the discharge development of a low-power ASWPJ is the wave-mode conversion of the local enhanced electric field at the resonant point.
文摘Investigation of charge-transfer （CT） complexes of drugs has been recognized as an important phenomenon in understanding of the drug-receptor binding mechanism. Structural, thermal, morpholo-gical and biological behavior of CT complexes formed between drug quinidine （Qui） as a donor and quinol （QL）, picric acid （PA） or dichlorodicyanobenzoquinone （DDQ） as acceptors were reported. The newly synthesized CT complexes have been spectroscopically characterized via elemental analysis;infrared （IR）, Raman, 1H NMR and electronic absorption spectroscopy; powder X-ray diffraction （PXRD）;thermogravimetric （TG） analysis and scanning electron microscopy （SEM）. It was found that the obtained complexes are nanoscale, semi-crystalline particles, thermally stable and spontaneous. The molecular composition of the obtained complexes was determined using spectrophotometric titration method and was found to be 1：1 ratios （donor：acceptor）. Finally, the biological activities of the obtained CT complexes were tested for their antibacterial activities. The results obtained herein are satisfactory for estimation of drug Qui in the pharmaceutical form
基金Supported by the National Natural Science Foundation of China
文摘We analyze the radial and vertical metallicity and [α/Fe] gradients of the disk stars of a disk galaxy simulated in a fully cosmological setting with the chemo- dynamical galaxy evolution code GCD＋. We study how the radial abundance gradients vary as a function of height above the plane and find that the metallicity （[α/Fe]） gra- dient becomes more positive （negative） with increasing height, changing sign around 1.5 kpc above the plane. At the largest vertical height （2 〈 丨z丨 〈 3 kpc）, our simulated galaxy shows a positive radial metallicity gradient. We find that the positive metallicity gradient is caused by the age-metallicity and age-velocity dispersion relation, where younger stars have higher metallicity and lower velocity dispersion. Due to the age- velocity dispersion relation, a greater fraction of younger stars reaches 丨z丨 〉 2 kpc at the outer region, because of the lower gravitational restoring force of the disk, i.e. flaring. As a result, the fraction of younger stars with higher metallicity due to the age-metallicity relation becomes higher at the outer radii, which makes the median metallicity higher at the outer radii. Combining this result with the recently observed age-metallicity and age-velocity dispersion relation for the Milky Way thick disk stars suggested by Haywood et al., we argue that the observed （small） positive radial metal- licity gradient at large heights of the Milky Way disk stars can be explained by flaring of the younger thick and/or thin disk stars.
基金supported by National Natural Science Foundation of China （Nos. 11075177, 11175203, 91126002） and Strategic Priority Research Program of Chinese Academy of Sciences （Nos. KJCX2-YW-N35, XDA03010303） and the National Magnetic Confinement Pusion Program of China （No. 2011GB108004） and MOST of China （Nos. 2010CB832902, 2010CB832904）
文摘Effects of Si^3＋ and H＋ irradiation on tungsten were investigated by internal friction （IF） technique. Scanning electron microscope （SEM） analysis revealed that sequential dual Si＋H irradiation resulted in more serious damage than single Si irradiation. After irradiation, the IF background was significantly enhanced. Besides, two obvious IF peaks were initially found in tem- perature range of 70～330 K in the sequential Si＋H irradiated tungsten sample. The mechanism of increased IF background for the irradiated samples was suggested to originate from the high density dislocations induced by ion irradiation. On the other hand, the relaxation peak PL and non-relaxation peak PH in the Si＋H irradiated sample were ascribed to the interaction process of hydrogen atoms with mobile dislocations and transient processes of hydrogen redistribution, respectively. The obtained experimental results verified the high sensitivity of IF method on the irradiation damage behaviors in nuclear materials.
基金supported by the National Natural Science Foundation of China(Grant Nos.11227405,51371192,and 51371193)the Chinese Academy of Sciences(Grant No.XDB07030200)
文摘The hybrid metal-organic framework [（CH3）2NH2]Fe（HCOO）3 with a perovskite-like structure exhibits a variety of unusual magnetic behaviors at low temperatures. While the long-distance super-exchange through the Fe-（Y-CH-O- Fe exchange path leads to a canted antiferromagnetic ordering at TN - 19 K, a second transition of magnetic blocking develops at TB- 9 K. The stair-shaped magnetization hysteresis loops below TB resemble the behaviors of resonant quantum tunneling of magnetization in single-molecular quantum magnets. Moreover, the magnetic relaxation also exhibits several features of resonant quantum relaxation, such as the exponential law with a single characteristic relaxation time, and the nonmonotonic dependence of relaxation rate on the applied magnetic field with a much faster relaxation around the resonant fields. The origin of quantum tunneling behaviors in the [（CH3）2NH2]Fe（HCOO）3 metal-organic framework is discussed in terms of magnetic phase separation due to the modification of hydrogen bonding on the long-distance super-exchange interaction.
