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Ionization Engineering of Hydrogels Enables Highly Efficient Salt‑Impeded Solar Evaporation and Night‑Time Electricity Harvesting 被引量:4
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作者 Nan He Haonan Wang +3 位作者 Haotian Zhang Bo Jiang Dawei Tang Lin Li 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第1期131-146,共16页
Interfacial solar evaporation holds immense potential for brine desalination with low carbon footprints and high energy utilization.Hydrogels,as a tunable material platform from the molecular level to the macroscopic ... Interfacial solar evaporation holds immense potential for brine desalination with low carbon footprints and high energy utilization.Hydrogels,as a tunable material platform from the molecular level to the macroscopic scale,have been considered the most promising candidate for solar evaporation.However,the simultaneous achievement of high evaporation efficiency and satisfactory tolerance to salt ions in brine remains a challenging scientific bottleneck,restricting the widespread application.Herein,we report ionization engineering,which endows polymer chains of hydrogels with electronegativity for impeding salt ions and activating water molecules,fundamentally overcoming the hydrogel salt-impeded challenge and dramatically expediting water evaporating in brine.The sodium dodecyl benzene sulfonate-modified carbon black is chosen as the solar absorbers.The hydrogel reaches a ground-breaking evaporation rate of 2.9 kg m−2 h−1 in 20 wt%brine with 95.6%efficiency under one sun irradiation,surpassing most of the reported literature.More notably,such a hydrogel-based evaporator enables extracting clean water from oversaturated salt solutions and maintains durability under different high-strength deformation or a 15-day continuous operation.Meantime,on the basis of the cation selectivity induced by the electronegativity,we first propose an all-day system that evaporates during the day and generates salinity-gradient electricity using waste-evaporated brine at night,anticipating pioneer a new opportunity for all-day resource-generating systems in fields of freshwater and electricity. 展开更多
关键词 Solar evaporation Hydrogel evaporators Salt impeding ionization engineering Cyclic vapor-electricity generation
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Theoretical study of differential cross sections for the ionization of helium by fast proton impact
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作者 M Mondal B Mandal +2 位作者 T Mistry D Jana M Purkait 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第11期255-264,共10页
We present the angular distribution of the ejected electron for single ionization of He by fast proton impact.A fourbody formalism of the three-Coulomb wave is applied to calculate the triple differential cross sectio... We present the angular distribution of the ejected electron for single ionization of He by fast proton impact.A fourbody formalism of the three-Coulomb wave is applied to calculate the triple differential cross sections at several impact energies in the scattering,perpendicular and azimuthal planes.Moreover,the three-body formalism of three-Coulomb,two-Coulomb and first Born approximation models has also been used to study the many-body effect on electron emission and the validity of the models.In the three-Coulomb wave model,the final state wave function incorporates distortion due to the three-body mutual Coulombic interaction.In this formalism,we use an uncorrelated and correlated Born initial state,which consists of a plane wave for the incoming projectile times a two-electron bound state wavefunction of the helium atom representing the 1s^(2)(1S)state.But,in the case of the three-body formalism,the initial state wavefunction consists of a long-range Coulomb distortion for the incoming projectile and one active electron of the He atom described by the Roothaan–Hartree–Fock wavefunction.The structure with a single or two peaks with unequal intensity is observed in the angular distributions of the triple differential cross sections for the different kinematic conditions.In addition,the influence of static electron correlations is investigated using different bound state wavefunctions for the ground state of the He target.In the four-body formalism,the present computations are very fast by reducing a nine-dimensional integral to a two-dimensional real integral.Despite the simplicity and speed of the proposed quadrature,the comparison shows that the obtained results are in reasonable agreement with the experiment and are compatible with those of other theories. 展开更多
关键词 ionization cross sections COLLISION ATOMS ions
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Influence of multi-photon excitation on the atomic above-threshold ionization 被引量:1
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作者 田原野 王春成 +7 位作者 李苏宇 郭福明 丁大军 Roeterdink Wim-Ga 陈基根 曾思良 刘学深 杨玉军 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第4期138-142,共5页
Using the time-dependent pseudo-spectral scheme, we solve the time-dependent Schrodinger equation of a hydrogen- like atom in a strong laser field in momentum space. The intensity-resolved photoelectron energy spectru... Using the time-dependent pseudo-spectral scheme, we solve the time-dependent Schrodinger equation of a hydrogen- like atom in a strong laser field in momentum space. The intensity-resolved photoelectron energy spectrum in abovethreshold ionization is obtained and further analyzed. We find that with the increase of the laser intensity, the abovethreshold ionization emission spectrum exhibits periodic resonance structure. By analyzing the population of atomic bound states, we find that it is the multi-photon excitation of bound state that leads to the occurrence of this phenomenon, which is in fairly good agreement with the experimental results. 展开更多
关键词 time-dependent pseudo-spectral scheme above-threshold ionization resonance structure
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Theoretical investigation of electron-impact ionization of W8+ion
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作者 张世平 张芳军 +7 位作者 张登红 丁晓彬 蒋军 颉录有 马玉龙 李麦娟 Marek Sikorski 董晨钟 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第3期341-349,共9页
The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave approximation.This calculations takes into account contribution... The electron-impact single ionization cross section for W8+ion has been calculated using flexible atomic code,employing the level-to-level distorted-wave approximation.This calculations takes into account contributions form both direct ionization(DI)and excitation autoionization(EA).However,the theoretical predictions,based solely on the ground state,tends to underestimate the experimental values.This discrepancy can be mitigated by incorporation contributions from excited states.We extended the theoretical analysis,including the contributions from the long-lived metastable states with lifetimes exceeding 1.5×10-5 s.We employed two statistical models to predict the fraction of ground state ions in the parent ion beam.Assuming a 79%fraction of parent ions in ground configuration,the experiment measurements align with the predictions.Furthermore we derived the theoretical cross-section for the ground state as correlated plasma rate coefficients,and compared it with existing data.Despite the uncertainty in our calculations,our results are still acceptable. 展开更多
关键词 tungsten ions electron-impact ionization cross section
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Excitation and ionization of OCS molecules in strong UV and NIR laser fields
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作者 师慧军 刘洋 +2 位作者 孙添 吕航 徐海峰 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第7期285-291,共7页
Rydberg state excitation(RSE) is a highly non-linear physical phenomenon that is induced by the ionization of atoms or molecules in strong femtosecond laser fields. Here we observe that both parent and fragments(S, C,... Rydberg state excitation(RSE) is a highly non-linear physical phenomenon that is induced by the ionization of atoms or molecules in strong femtosecond laser fields. Here we observe that both parent and fragments(S, C, OC) of the triatomic molecule carbonyl sulfide(OCS) can survive strong 800 nm or 400 nm laser fields in high Rydberg states. The dependence of parent and fragment RSE yields on laser intensity and ellipticity is investigated in both laser fields, and the results are compared with those for strong-field ionization. Distinctly different tendencies for laser intensity and ellipticity are observed for fragment RSE compared with the corresponding ions. The mechanisms of RSE and strong-field ionization of OCS molecules in different laser fields are discussed based on the experimental results. Our study sheds some light on the strong-field excitation and ionization of molecules irradiated by femtosecond NIR and UV laser fields. 展开更多
关键词 Rydberg state excitation strong field carbonyl sulfide ionization
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Polarization control of above-threshold ionization spectrum in elliptically polarized two-color laser fields
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作者 金发成 杨慧慧 +8 位作者 宋晓红 李飞 杜玲玲 薛红杰 魏丽敏 白悦 刘浩翔 王兵兵 杨玮枫 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期136-144,共9页
We study the above-threshold ionization(ATI)process of atoms exposed to fundamental and high-frequency lasers with arbitrary ellipticity by applying the frequency-domain theory.It is found that the angular-resolved AT... We study the above-threshold ionization(ATI)process of atoms exposed to fundamental and high-frequency lasers with arbitrary ellipticity by applying the frequency-domain theory.It is found that the angular-resolved ATI spectrum is sensitive to ellipticities of two lasers and emitted angles of the photoelectron.Particularly for the photon energy of the highfrequency laser more than atomic ionization potential,the width of plateau tends to a constant with increasing ellipticity of fundamental field,the dip structure disappears with increasing ellipticity of the high-frequency field.With the help of the quantum channel analysis,it is shown that the angular distribution depends mainly on the ellipticity of high-frequency field in the case that its frequency is high.Moreover,one can see that the maximal and minimal energies in quantum numerical results are in good agreement with the classical prediction.Our investigation may provide theoretical support for experimental research on polarization control of ionization in elliptically polarized two-color laser fields. 展开更多
关键词 above-threshold ionization two-color laser polarization control
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Ion acoustic solitary waves in an adiabatic dusty plasma:Roles of superthermal electrons,ion loss and ionization
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作者 饶强华 陈辉 +1 位作者 刘三秋 陈小昌 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第8期337-342,共6页
We investigate propagation of dust ion acoustic solitary wave(DIASW)in a multicomponent dusty plasma with adiabatic ions,superthermal electrons,and stationary dust.The reductive perturbation method is employed to deri... We investigate propagation of dust ion acoustic solitary wave(DIASW)in a multicomponent dusty plasma with adiabatic ions,superthermal electrons,and stationary dust.The reductive perturbation method is employed to derive the damped Korteweg-de Vries(DKdV)equation which describes DIASW.The result reveals that the adiabaticity of ions significantly modifies the basic features of the DIASW.The ionization effect makes the solitary wave grow,while collisions reduce the growth rate and even lead to the damping.With the increases in ionization cross sectionΔσ/σ_(0),ion-to-electron density ratioδ_(ie)and superthermal electrons parameterκ,the effect of ionization on DIASW enhances. 展开更多
关键词 dust ion acoustic wave solitary wave ionization adiabatic process
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Internal collision double ionization of molecules driven by co-rotating two-color circularly polarized laser pulses
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作者 李雪峰 乔月 +5 位作者 吴丹 蔚瑞贤 陈基根 王俊 郭福明 杨玉军 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期355-361,共7页
The double ionization process of molecules driven by co-rotating two-color circularly polarized fields is investigated with a three-dimensional classical ensemble model. Numerical results indicate that a considerable ... The double ionization process of molecules driven by co-rotating two-color circularly polarized fields is investigated with a three-dimensional classical ensemble model. Numerical results indicate that a considerable part of the sequential double ionization(DI) events of molecules occur through internal collision double ionization(ICD), and the ICD recollision mechanism is significantly different from that in non-sequential double ionization(NSDI). By analyzing the results of internuclear distances R = 5 a.u. and 2 a.u., these two recollision mechanisms are studied in depth. It is found that the dynamic behaviors of the recollision mechanisms of NSDI and ICD are similar. For NSDI, the motion range of electrons after the ionization is relatively large, and the electrons will return to the core after a period of time. In the ICD process,electrons will rotate around the parent ion before ionization, and the distance of the electron motion is relatively small. After a period of time, the electrons will come back to the core and collide with another electron. Furthermore, the molecular internuclear distance has a significant effect on the electron dynamic behavior of the two ionization mechanisms. This study will help to understand the multi-electron ionization process of complex systems. 展开更多
关键词 non-sequential double ionization internuclear distance internal-collision circularly polarized laser field
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Absolute partial and total ionization cross sections of carbon monoxide with electron collision from 350 eV to 8000 eV
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作者 Taj Wali Khan 黄伟哲 +2 位作者 王恩亮 单旭 陈向军 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期459-464,共6页
The absolute partial and total cross sections for electron impact ionization of carbon monoxide are reported for electron energies from 350 eV to 8000 eV.The product ions(CO^(+),C^(+),O^(+),CO^(2+),C^(2+),and O^(2+))a... The absolute partial and total cross sections for electron impact ionization of carbon monoxide are reported for electron energies from 350 eV to 8000 eV.The product ions(CO^(+),C^(+),O^(+),CO^(2+),C^(2+),and O^(2+))are measured by employing an ion imaging mass spectrometer and two ion-pair dissociation channels(C^(+)+O^(+)and C^(2+)+O^(+))are identified.The absolute cross sections for producing individual ions and their total,as well as for the ion-pair dissociation channels are obtained by normalizing the data of CO^(+)to that of Ar^(+)from CO-Ar mixture target with a fixed 1:1 ratio.The overall errors are evaluated by considering various kinds of uncertainties.A comprehensive comparison is made with the available data,which shows a good agreement with each other over the energy ranges that are overlapped.This work presents new cross-section data with electron energies above 1000 eV. 展开更多
关键词 electron impact ionization cross sections carbon monoxide ion imaging mass spectrometer
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Manipulating the electron dynamics in the non-sequential double ionization process of Ar atoms by an orthogonal two-color laser field
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作者 王鹏昭 钱丽洁 +1 位作者 孙真荣 杨岩 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第6期338-345,共8页
Electron dynamics during non-sequential double ionization(NSDI) is one of the most attractive areas of research in the field of laser–atom or laser–molecule interaction. Based on the classic two-dimensional model, w... Electron dynamics during non-sequential double ionization(NSDI) is one of the most attractive areas of research in the field of laser–atom or laser–molecule interaction. Based on the classic two-dimensional model, we study the process of NSDI of argon atoms driven by a few-cycle orthogonal two-color laser field composed of 800 nm and 400 nm laser pulses. By changing the relative phase of the two laser pulses, a localized enhancement of NSDI yield is observed at 0.5πand 1.5π, which could be attributed to a rapid and substantial increase in the number of electrons returning to the parent ion within extremely short time intervals at these specific phases. Through the analysis of the electron–electron momentum correlations within different time windows of NSDI events and the angular distributions of emitted electrons in different channels, we observe a more pronounced electron–electron correlation phenomenon in the recollision-induced ionization(RII) channel. This is attributed to the shorter delay time in the RII channel. 展开更多
关键词 non-sequential double ionization electron dynamics few-cycle orthogonal two-color laser field
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First Born Double Differential Cross-Section for Ionization of H (3d) by Incident Electron Impact
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作者 Sushmita Banerjee Sunil Dhar 《Open Journal of Microphysics》 2024年第2期67-77,共11页
Double differential cross section (DDCS) of First-Born approximation is calcu-lated for the ionization of metastable 3d-state hydrogen atoms by electron impact energy at 150 eV and 250 eV. A multiple scattering theory... Double differential cross section (DDCS) of First-Born approximation is calcu-lated for the ionization of metastable 3d-state hydrogen atoms by electron impact energy at 150 eV and 250 eV. A multiple scattering theory is applied in the present study. The present results are compared with the other related the-oretical results for the ionization of hydrogen atoms from different metastable states and ground-state experimental results. The findings demonstrate a strong qualitative agreement with the existing results. The obtained results have an extensive scope for further study of such an ionization process. 展开更多
关键词 Electron ionization CROSS-SECTION SCATTERING
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Steering the energy sharing of electrons in nonsequential double ionization with orthogonally polarized two-color field
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作者 樊光琦 杨志杰 +4 位作者 孙烽豪 郑金梅 韩云天 黄明谦 刘情操 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第8期248-252,共5页
Using the semiclassical ensemble model,the dependence of relative amplitude for the recollision dynamics in nonsequential double ionization(NSDI)of neon atom driven by the orthogonally polarized two-color field(OTC)la... Using the semiclassical ensemble model,the dependence of relative amplitude for the recollision dynamics in nonsequential double ionization(NSDI)of neon atom driven by the orthogonally polarized two-color field(OTC)laser field is theoretically studied.And the dynamics in two typical collision pathways,recollision-impact-ionization(RII)and recollisionexcitation with subsequent ionization(RESI),is systematically explored.Our results reveal that the V-shaped structure in the correlated momentum distribution is mainly caused by the RII mechanism when the relative amplitude of the OTC laser field is zero,and the first ionized electrons will quickly skim through the nucleus and share few energy with the second electron.As the relative amplitude increases,the V-shaped structure gradually disappears and electrons are concentrated on the diagonal in the electron correlation spectrum,indicating that the energy sharing after electrons collision is symmetric for OTC laser fields with large relative amplitudes.Our studies show that changing the relative amplitude of the OTC laser field can efficiently control the electron–electron collisions and energy exchange efficiency in the NSDI process. 展开更多
关键词 nonsequential double ionization correlated electron–electron momentum distribution energy sharing of electrons orthogonally polarized two-color field laser field semiclassical ensemble models
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Attosecond ionization time delays in strong-field physics
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作者 马永哲 倪宏程 吴健 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期102-121,共20页
Electronic processes within atoms and molecules reside on the timescale of attoseconds. Recent advances in the laserbased pump-probe interrogation techniques have made possible the temporal resolution of ultrafast ele... Electronic processes within atoms and molecules reside on the timescale of attoseconds. Recent advances in the laserbased pump-probe interrogation techniques have made possible the temporal resolution of ultrafast electronic processes on the attosecond timescale, including photoionization and tunneling ionization. These interrogation techniques include the attosecond streak camera, the reconstruction of attosecond beating by interference of two-photon transitions, and the attoclock. While the former two are usually employed to study photoionization processes, the latter is typically used to investigate tunneling ionization. In this review, we briefly overview these timing techniques towards an attosecond temporal resolution of ionization processes in atoms and molecules under intense laser fields. In particular, we review the backpropagation method, which is a novel hybrid quantum-classical approach towards the full characterization of tunneling ionization dynamics. Continued advances in the interrogation techniques promise to pave the pathway towards the exploration of ever faster dynamical processes on an ever shorter timescale. 展开更多
关键词 strong-field ionization ATTOSECOND time delay photoionization time delay tunneling time delay attosecond streak camera reconstruction of attosecond beating by interference of two-photon transitions(RABBITT) attoclock backpropagation
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High-order harmonic generation and multi-photon ionization of Na2 in laser fields
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作者 张艳萍 张丰收 +1 位作者 蒙克来 肖国青 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第1期83-87,共5页
In this paper high-order harmonic generation (HHG) spectra and the ionization probabilities of various charge states of small cluster Na2 in the multiphoton regimes are calculated by using time-dependent local densi... In this paper high-order harmonic generation (HHG) spectra and the ionization probabilities of various charge states of small cluster Na2 in the multiphoton regimes are calculated by using time-dependent local density approximation (TDLDA) for one-colour (1064 nm) and two-colour (1064 nm and 532 nm) ultrashort (25 fs) laser pulses. HHG spectra of Na2 have not the large extent of plateaus due to pronounced collective effects of electron dynamics. In addition, the two-colour laser field can result in the breaking of the symmetry and generation of the even order harmonic such as the second order harmonic. The results of ionization probabilities show that a two-colour laser field can increase the ionization probability of higher charge state. 展开更多
关键词 high-order harmonic spectra ionization probabilities TDLDA
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Time-dependent theoretical approach to the influence of laser fields on the resonance enhanced multi-photon ionization of SH radical
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作者 岳大光 郑晓云 +2 位作者 刘浩 王春兴 孟庆田 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第4期1479-1485,共7页
This paper reports that the (2+1) resonance enhanced multi-photon ionization spectra of SH radical in external fields are simulated using the split-operator scheme of time-dependent wave-packet method. Two ionic st... This paper reports that the (2+1) resonance enhanced multi-photon ionization spectra of SH radical in external fields are simulated using the split-operator scheme of time-dependent wave-packet method. Two ionic states, i.e. a1△ and b1∑+, are involved in the simulation. It gives the simulated photoelectron spectra, the population in each electronic state, as well as the projection of the wave-packet in each electronic state on different vibrational states. These results show that the so-called four-state model can represent the experimental results well. 展开更多
关键词 photoelectron spectra time-dependent wave-packet method four-state model multiphoton ionization
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Multi-Photon Ionization in Background of Plasma
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作者 顾震宇 季沛勇 《Journal of Shanghai University(English Edition)》 CAS 2002年第2期141-144,共4页
Multi photon ionization (MPI) in plasma is examined in terms of optical metric, and the quantum Volkov state in curved space time is derived. The cross section of MPI is derived by virtue of the corrected Volkov sta... Multi photon ionization (MPI) in plasma is examined in terms of optical metric, and the quantum Volkov state in curved space time is derived. The cross section of MPI is derived by virtue of the corrected Volkov state within the framework of quantum electrodynamics (QED) formal scattering theory. It shows that the plasma medium acts as a suppression on MPI. 展开更多
关键词 multi photon ionization(MPI) quantum electrodynamics(QED) plasma.
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High Performance Liquid Chromatography-Electrospray Ionization-Mass Spectrometric Analysis of Bilobalide and Ginkgolides in Ginkgo biloba L. Leaves 被引量:1
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作者 卢定强 韦萍 +1 位作者 欧阳平凯 陈钧 《Journal of Chinese Pharmaceutical Sciences》 CAS 2002年第2期26-30,共5页
The ginkgo terpenoids including bilobalide and ginkgolides are the main pharmaceutical components in the leaves or extracts of Ginkgo biloba L. In this paper, the analysis of bilobalide and ginkgolides in leaves of Gi... The ginkgo terpenoids including bilobalide and ginkgolides are the main pharmaceutical components in the leaves or extracts of Ginkgo biloba L. In this paper, the analysis of bilobalide and ginkgolides in leaves of Ginkgo biloba L. by high performance liquid chromatography (HPLC)-electrospray ionization (ESI)-mass spectrometry (MS) was carried out. The separation was performed on Inertsil ODS3 column with methanol-water (36:64) as mobile phase, with 1 mL·min -1 of flow rate at 35℃. Then the mass spectrum analysis was conducted by ZMD micromass electrospray ionization (ESI)-mass spectrometer (MS). The HPLC total ion chromatogram and selected ion chromatogram (with 325, 407, 423, 439 of m/z) of the sample and ESI-/MS mass spectra of the peaks in the chromatograms were obtained. So bilobalide, ginkgolide A, B, C and J in Ginkgo biloba L. leaves were identified. The method is easy and rapid, with a good accuracy. 展开更多
关键词 High performance liquid chromatography Electrospray ionization Mass spectrometry Ginkgo terpene lactones
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Influence Factors on Particle Growth for On-line Aerosol Matrix-assisted Laser Desorption/Ionization Time-of-flight Mass Spectrometry 被引量:1
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作者 夏玮玮 提汝芳 +2 位作者 张子良 郑海洋 方黎 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第3期269-273,I0001,共6页
An evaporation/condensation flow cell was developed and interfaced with the matrix-assisted laser desorption/ionization (MALDI) time-of-flight mass spectrometer for on-line bioaerosol detection and characterization,... An evaporation/condensation flow cell was developed and interfaced with the matrix-assisted laser desorption/ionization (MALDI) time-of-flight mass spectrometer for on-line bioaerosol detection and characterization, which allows matrix addition by condensation onto the laboratory-generated bioaerosol particles. The final coated particle exiting from the con- denser is then introduced into the aerodynamic particle sizer spectrometer or home-built aerosol laser time-of-flight mass spectrometer, and its aerodynamic size directly effects on the matrix-to-analyte molar ratio, which is very important for MALDI technique. In order to observe the protonated analyte molecular ion, and then determine the classification of bi- ological aerosols, the matrix-to-analyte molar ratio must be appropriate. Four experimental parameters, including the temperature of the heated reservoir, the initial particle size, its number concentration, and the matrix material, were tested experimentally to analyze their influences on the final particle size. This technique represents an on-line system of detection that has the potential to provide rapid and reliable identification of airborne biological aerosols. 展开更多
关键词 Matrix-assisted laser desorption/ionization Particle growth Homogeneous condensation Evaporation/condensation flow cell
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Ionization Energies and Dyson Orbials of Allyl Alcohol and Allyl Mercaptan Conformers
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作者 杨聚宝 王美婷 +1 位作者 王克栋 刘玉芳 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2013年第4期381-386,J0001,共7页
The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these tw... The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4(SDQ), and CCSD(T) levels. The most stable conformers for these two molecules are Gauche-gauche' (Gg'). The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital (HOMO) and the next HOMO (HOMO-1) of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO. 展开更多
关键词 Ab initio calculation ionization energy Photoelectron spectroscopy Dysonorbital
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Determination of penehyclidine hydrochloride in beagle dog plasma by liquid chromatography-electrospray ionization mass spectrometry and the pharmacokinetic study
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作者 崔彦 尹海林 +3 位作者 包旭 熊梅瑾 陈聪 叶利明 《Journal of Chinese Pharmaceutical Sciences》 CAS 2008年第2期122-128,共7页
To develop a fast and sensitive liquid chromatography-mass spectrometry method for the determination of penehyclidine hydrochloride (PH) in beagle dog plasma. PH and diphenhydramine hydrochloride (internal standard... To develop a fast and sensitive liquid chromatography-mass spectrometry method for the determination of penehyclidine hydrochloride (PH) in beagle dog plasma. PH and diphenhydramine hydrochloride (internal standard, IS) were extracted with a solvent mixture of petroleum ether-ethyl ether (7:3). Chromatographic separation was achieved on a reversed-phase Eclipse XDB-C18 column (4.6 mm × 150 mm, 5 um) using the eluent of methanol-water (5 mmol/L ammonium acetate) (90:10, v/v, pH 5.8) as mobile phase. The electrospray ionization source was set at the positive multiple reaction monitoring (MRM) mode. This method involved the use of the [M+H]^+ ions of PH and diphenhydramine hydrochloride at m/z 316.4- 128.2 and m/z 256.4-167.2. The calibration curve was linear in the range of 1-1000 ng/mL with a correlation coefficient of 0.9988. The lower limit of quantification was 0.05 ng/mL. The precision, accuracy and recovery of the method were acceptable. Following intravenous injection admires' tration at doses of 0.5, 1 and 5 mg/kg PH, the main pharmacokinetic parameters were as the followings, t1/2a 0.33 h, t1/2β 2.44 1% tmax 0.058 1% AUC and Cmax exhibited a linear increase along with the increase of dose. The two-compartment model fit the three dose groups. This method was sensitive, accurate and fast for the determination of concentration of PH in beagle dog plasma. It could be used in pharmacokinetic studies of PH. 展开更多
关键词 Liquid chromatography-mass spectrometry-mass spectrometry Penehyclidine hydrochloride Eleetrospray ionization PHARMACOKINETICS
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