To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitro...To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.展开更多
Background:Motor adaptation relies on error-based learning for accurate movements in changing environ-ments.However,the neurophysiological mechanisms driving individual differences in performance are unclear.Transcran...Background:Motor adaptation relies on error-based learning for accurate movements in changing environ-ments.However,the neurophysiological mechanisms driving individual differences in performance are unclear.Transcranial magnetic stimulation(TMS)-evoked potential can provide a direct measure of cortical excitability.Objective:To investigate cortical excitability as a predictor of motor learning and motor adaptation in a robot-mediated forcefield.Methods:A group of 15 right-handed healthy participants(mean age 23 years)performed a robot-mediated forcefield perturbation task.There were two conditions:unperturbed non-adaptation and perturbed adapta-tion.TMS was applied in the resting state at baseline and following motor adaptation over the contralateral primary motor cortex(left M1).Electroencephalographic(EEG)activity was continuously recorded,and cortical excitability was measured by TMS-evoked potential(TEP).Motor learning was quantified by the motor learning index.Results:Larger error-related negativity(ERN)in fronto-central regions was associated with improved motor per-formance as measured by a reduction in trajectory errors.Baseline TEP N100 peak amplitude predicted motor learning(P=0.005),which was significantly attenuated relative to baseline(P=0.0018)following motor adap-tation.Conclusions:ERN reflected the formation of a predictive internal model adapted to the forcefield perturbation.Attenuation in TEP N100 amplitude reflected an increase in cortical excitability with motor adaptation reflecting neuroplastic changes in the sensorimotor cortex.TEP N100 is a potential biomarker for predicting the outcome in robot-mediated therapy and a mechanism to investigate psychomotor abnormalities in depression.展开更多
Molecular modeling methods have been applied to the structural characterization of the interaction between chiral metal complexes [Co(phen)2dppz]3+ (where phen = 1, 10-phenanthroline, dppz = dipyrido[3,2-a: 2’, 3’-c...Molecular modeling methods have been applied to the structural characterization of the interaction between chiral metal complexes [Co(phen)2dppz]3+ (where phen = 1, 10-phenanthroline, dppz = dipyrido[3,2-a: 2’, 3’-c]phenazine) and the oligonucleotide (B-DNA fragment). The natures of two kinds of the binding modes, which are currently intense controversy, have been explored. Barton proposed that there is enantio-selective DMA binding by the octahedral complexes and intercalative access by these complexes from the major groove; but Norden suggested that both enantiomers bind extremely strongly to DNA from the minor groove without any noticeable enantio-selectivity. Our results support and extend structural models based upon Norden’s studies, and conflict with Barton’s model.展开更多
基金supported by the National Natural Science Foundation of China (22275018)the Project of State Key Laboratory of Explosion Science and Technology (Beijing Institute of Technology)(Grant No.QNKT20-04)。
文摘To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.
基金supported by a University of East London Excellence PhD scholarship to MT and in part from a Medical Research Council grant to CF(grant number G0802594).
文摘Background:Motor adaptation relies on error-based learning for accurate movements in changing environ-ments.However,the neurophysiological mechanisms driving individual differences in performance are unclear.Transcranial magnetic stimulation(TMS)-evoked potential can provide a direct measure of cortical excitability.Objective:To investigate cortical excitability as a predictor of motor learning and motor adaptation in a robot-mediated forcefield.Methods:A group of 15 right-handed healthy participants(mean age 23 years)performed a robot-mediated forcefield perturbation task.There were two conditions:unperturbed non-adaptation and perturbed adapta-tion.TMS was applied in the resting state at baseline and following motor adaptation over the contralateral primary motor cortex(left M1).Electroencephalographic(EEG)activity was continuously recorded,and cortical excitability was measured by TMS-evoked potential(TEP).Motor learning was quantified by the motor learning index.Results:Larger error-related negativity(ERN)in fronto-central regions was associated with improved motor per-formance as measured by a reduction in trajectory errors.Baseline TEP N100 peak amplitude predicted motor learning(P=0.005),which was significantly attenuated relative to baseline(P=0.0018)following motor adap-tation.Conclusions:ERN reflected the formation of a predictive internal model adapted to the forcefield perturbation.Attenuation in TEP N100 amplitude reflected an increase in cortical excitability with motor adaptation reflecting neuroplastic changes in the sensorimotor cortex.TEP N100 is a potential biomarker for predicting the outcome in robot-mediated therapy and a mechanism to investigate psychomotor abnormalities in depression.
文摘Molecular modeling methods have been applied to the structural characterization of the interaction between chiral metal complexes [Co(phen)2dppz]3+ (where phen = 1, 10-phenanthroline, dppz = dipyrido[3,2-a: 2’, 3’-c]phenazine) and the oligonucleotide (B-DNA fragment). The natures of two kinds of the binding modes, which are currently intense controversy, have been explored. Barton proposed that there is enantio-selective DMA binding by the octahedral complexes and intercalative access by these complexes from the major groove; but Norden suggested that both enantiomers bind extremely strongly to DNA from the minor groove without any noticeable enantio-selectivity. Our results support and extend structural models based upon Norden’s studies, and conflict with Barton’s model.
