The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In t...The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In this paper,a modification was made for such a potential by connecting ZieglerBiersack-Littmark(ZBL)potential to ReaxFF-lg through comparing to Density Functional Theory(DFT)results to accurately describe short-range interactions.After modification,the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations,comparing to results from ab initio molecular dynamics(AIMD),ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms,better than the original ReaxFF-lg potential.Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy(e.g.35 keV)cases,which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method.展开更多
A series of novel 3-（（4-（t-buty-）-2-（2-benzylidenehydrazinyl）thiazol-5-yl）methyl）quinolin-2（1H）-ones （7a--7z） were designed, synthesized and evaluated for their ability of inhibiting neuraminidase （NA） o...A series of novel 3-（（4-（t-buty-）-2-（2-benzylidenehydrazinyl）thiazol-5-yl）methyl）quinolin-2（1H）-ones （7a--7z） were designed, synthesized and evaluated for their ability of inhibiting neuraminidase （NA） of influenza H1N1 virus. Some compounds displayed moderate influenza NA inhibitory activity. Compound 71 with the scaffold of 2-（2-（2-methoxybenzylidene）hydrazinyl）thiazole was the best one, exhibiting moderate NA inhibitory activity with ICs0 of 44.66 ~tmol/L. Structure-activity relationship showed that compounds with methoxy or hydroxy groups at the ortho position, fluorine and nitro groups at the meta position and chlorine and bromine groups at the para posi- tion of phenyl ring were more active. Docking study indicated that compound 71 has important interactions with some key residues （including Asp151, Glu119, Arg292, Tyr406, and Asn347） and binds to 430-cavity adjacent to NA active site.展开更多
In this work,by incorporating different electrodes(Ta/Ti)onto TaOxdielectric layer,we studied both the conductance reading and conductance updating(long term potentiation and depression)linearities in the two RRAM dev...In this work,by incorporating different electrodes(Ta/Ti)onto TaOxdielectric layer,we studied both the conductance reading and conductance updating(long term potentiation and depression)linearities in the two RRAM devices.Owing to the composition modulation(CM)mechanism,the Ta-electrode device shows better conductance reading and updating linearities.The RRAM device linearities directly influence the performance of the neural network when the devices are used as synapses.System evaluation of a two-layer neural network considering the conductance reading and updating linearity factors further confirm that both the training and inference accuracies of Ta electrode device are better than those of the Ti electrode one.We believe that this work could serve as a powerful reference for engineering synaptic devices with good linearity for neuromorphic computing applications.展开更多
基金the Natural Science Basic Research Program of Shaanxi(Grant No.2024JC-ZDXM-01)supported by the Youth Innovation Team of Shaanxi Universities(Title:Service Performance Evaluation of Energetic Materials)。
文摘The ReaxFF can describe the properties of energetic materials(EMs)at equilibrium state,but does not work properly in simulating high-energy particle irradiation process because of its weak short-range interaction.In this paper,a modification was made for such a potential by connecting ZieglerBiersack-Littmark(ZBL)potential to ReaxFF-lg through comparing to Density Functional Theory(DFT)results to accurately describe short-range interactions.After modification,the newly fitted ReaxFF-lg/ZBL potential predicts better the equation of state for EMs In displacement cascade simulations,comparing to results from ab initio molecular dynamics(AIMD),ReaxFF-lg/ZBL presented the similar transferred energy from a primary knock-on atom to surrounding atoms,better than the original ReaxFF-lg potential.Further large-scale displacement cascade simulations indicated ReaxFF-lg/ZBL could be applied for cascade simulations with PKA energy from less than 1 keV to high energy(e.g.35 keV)cases,which is suitable for effectively simulating high-energy displacement cascades in EMs using molecular dynamics method.
文摘A series of novel 3-（（4-（t-buty-）-2-（2-benzylidenehydrazinyl）thiazol-5-yl）methyl）quinolin-2（1H）-ones （7a--7z） were designed, synthesized and evaluated for their ability of inhibiting neuraminidase （NA） of influenza H1N1 virus. Some compounds displayed moderate influenza NA inhibitory activity. Compound 71 with the scaffold of 2-（2-（2-methoxybenzylidene）hydrazinyl）thiazole was the best one, exhibiting moderate NA inhibitory activity with ICs0 of 44.66 ~tmol/L. Structure-activity relationship showed that compounds with methoxy or hydroxy groups at the ortho position, fluorine and nitro groups at the meta position and chlorine and bromine groups at the para posi- tion of phenyl ring were more active. Docking study indicated that compound 71 has important interactions with some key residues （including Asp151, Glu119, Arg292, Tyr406, and Asn347） and binds to 430-cavity adjacent to NA active site.
基金the National Key R&D Program of China(Grant No.2017YFB0405600)the National Natural Science Foundation of China(Grant Nos.61751401,61804171,61825404,61732020,61821091,61851402)+1 种基金the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB44000000)the Major Scientific Research Project of Zhejiang Lab(Grant No.2019KC0AD02)。
文摘In this work,by incorporating different electrodes(Ta/Ti)onto TaOxdielectric layer,we studied both the conductance reading and conductance updating(long term potentiation and depression)linearities in the two RRAM devices.Owing to the composition modulation(CM)mechanism,the Ta-electrode device shows better conductance reading and updating linearities.The RRAM device linearities directly influence the performance of the neural network when the devices are used as synapses.System evaluation of a two-layer neural network considering the conductance reading and updating linearity factors further confirm that both the training and inference accuracies of Ta electrode device are better than those of the Ti electrode one.We believe that this work could serve as a powerful reference for engineering synaptic devices with good linearity for neuromorphic computing applications.
