Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,...Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.展开更多
The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter per...The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm^(−2),while NaV_(3)O_(8)·1.5H_(2)O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g^(−1).This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.展开更多
Based on a set of equations established by Duan et al. (1992, 1996) for a geofluid system H2O-CO2-CH4(-N2), a formula is obtained to calculate the heat changes. Combining the geological T-P conditions (geothermal grad...Based on a set of equations established by Duan et al. (1992, 1996) for a geofluid system H2O-CO2-CH4(-N2), a formula is obtained to calculate the heat changes. Combining the geological T-P conditions (geothermal gradients and lithostatic and hydrostatic pressures), the enthalpy of some typical geofluids is figured out. Then the principles of heat transfer of deep-derived supercritical fluids are discussed. The result shows that deep-derived geofluids can bring a large amount of thermal heat and release most heat to the shallow surroundings as they move up, because the molar enthalpies vary very greatly from the deep to shallow, increasing with the increases of T and P. Generally, more than tens of kilojoules heat per molar can be released. Furthermore, the molar enthalpy is affected by the compositions of the geofluids, and the molar enthalpy of CO2, CH4, or N2 is greater than that of H2O, being twice, more than twice, and about 140% of H2O, respectively. Finally, a case study is conducted by investigating a source rock sequence affected hydrothermally by magmatic fluids in the Huimin depression of Shengli Oilfield. The thermal heat calculated theoretically of the fluids related to a diabase intrusion is quite large, which can increase the temperature near the diabase to about 300℃, and that can, to some extent, account for the abnormal rise of the vitrinite reflectance, with the highest of about 3.8% (Ro).展开更多
A new one-dimensional Mg（Ⅱ） coordination polymer, [Mg（L）（phen）（H2O）]（1）, has been hydrothermally synthesized by using 3,5-dinitro-salicylic acid（H2L） and 1,10-phenanthroline（phen）. It crystallizes in mo...A new one-dimensional Mg（Ⅱ） coordination polymer, [Mg（L）（phen）（H2O）]（1）, has been hydrothermally synthesized by using 3,5-dinitro-salicylic acid（H2L） and 1,10-phenanthroline（phen）. It crystallizes in monoclinic, space group C2/c with a = 33.038（7）, b = 6.6481（13）, c = 22.750（5） A, β = 126.99（3）°, V = 3991.1（14） A3, Z = 8, C19H12 MgN4O8, Mr = 448.64, Dc = 1.493 g/cm3, F（000） = 1840, μ（Mo Ka） = 0.146 mm-1, R = 0.0559 and w R = 0.0975. In 1, each L anion bridges two Mg（Ⅱ） atoms to give one-dimensional zigzag chains with the Mg…Mg separation of 5.34 ？, which are extended by π-π stacking interactions between 1,10-phenanthroline ligands into a two-dimensional supramolecular layer. Moreover, the O–H…O hydrogen-bonding interactions further stabilize the layer structure of 1. The luminescent property was also studied for 1 in solid state at room temperature. In addition, natural bond orbital（NBO） analysis was performed by the B3LYP/LANL2 DZ method in Gaussian 09 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Mg（Ⅱ） ion.展开更多
A novel complex,[Mn(2-NCP)(H2BTC)(H2O)]n(1,1,3,5-H3BTC=1,3,5-benzenetricarboxylic acid,2-HNCP=2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline),was hydrothermally synthesized and structurally characterized ...A novel complex,[Mn(2-NCP)(H2BTC)(H2O)]n(1,1,3,5-H3BTC=1,3,5-benzenetricarboxylic acid,2-HNCP=2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline),was hydrothermally synthesized and structurally characterized by elemental analysis,IR,XRD and single-crystal X-ray diffraction.Structural analyses reveal that complex 1 exhibits a(6,6)-connected topology network with a Schl?fli symbol of(63).The adjacent 2 D layers are further stacked via strong hydrogen-bonding interactions,giving a 3 D supramolecular framework.In addition,the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program.The results from natural bond orbital(NBO)analysis shows obvious covalent interaction between the coordinated atoms and Mn(Ⅱ)ion.展开更多
A new Cd（Ⅱ） coordination polymer, [Cd（L）2（H2O）]n（1）, has been hydrothermally synthesized by using 1-（1 H-imidazo[4,5-f][1,10]phenanthrolin-2-yl）naphthalen-2-ol（HL）,(3-（4-（carboxymethoxy）phenyl）acrylic...A new Cd（Ⅱ） coordination polymer, [Cd（L）2（H2O）]n（1）, has been hydrothermally synthesized by using 1-（1 H-imidazo[4,5-f][1,10]phenanthrolin-2-yl）naphthalen-2-ol（HL）,(3-（4-（carboxymethoxy）phenyl）acrylic acid and Cd（NO3）·4 H2O. It crystallizes in monoclinic, space group P21/c with a = 19.41（2）, b = 11.078（12）, c = 20.09（2） ?, β = 116.824（17）o, V = 3855（7） ?3, Z = 4, C46H28CdN8O3, Mr = 853.17, Dc = 1.470 g/cm3, F（000） = 1728, μ（Mo Ka） = 0.621 mm-1, R = 0.0338 and wR = 0.0890. 1 shows a one-dimensional（1 D） zigzag chain structure. The neighboring chains are extended into a two-dimensional（2 D） layer structure by π-π interactions between adjacent L ligands. In addition, Natural Bond Orbital（NBO） analysis was performed by the B3LYP/LANL2DZ method in Gaussian 09 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd（Ⅱ） ion.展开更多
Combining with electrospray ionization(ESI)mass spectrometry,infrared photodissociation(IRPD)spectroscopy is a powerful method to study structures of cluster ions in the gas phase.In this paper,infrared photodissociat...Combining with electrospray ionization(ESI)mass spectrometry,infrared photodissociation(IRPD)spectroscopy is a powerful method to study structures of cluster ions in the gas phase.In this paper,infrared photodissociation spectrum of Pro_4H~+in the range of 2700–3600 cm 1was obtained experimentally.Both theoretically predicted spectra of the two most stable isomers of Pro4^(-1)and Pro4^(-2)obtained at the level of M062X/6-31+G(d,p)are in good consistent with the experimental results.The two isomers have similar structures and close energies.Both of them only consist of zwitterionic units,indicating the strong salt-bridged interactions inside the clusters.And the calculated collision cross section(ccs)of Pro4-1 is found to be very close to the experimental result previously reported.展开更多
As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this r...As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.展开更多
The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spec...The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967（10）, b = 8.2240（9）, c = 13.3654（14） A^°, β= 90.016（2）°, C11H14O4, Mr = 210.22, V = 1087.8（2）A^°3, Z = 4, Dc = 1.284 Mg/m^3, F（000） = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ（I）. The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.展开更多
A coordination polymer [Mn2（ctpt）2（aic）2]n （1, ctpt = 2-（4-chloro-phenyl）-1H- 1,3,7,8-tetraaza-cyclopenta[l]phenanthrene, H2aic = 5-amino-isophthalic acid） was hydrother- mally designed and synthesized. The co...A coordination polymer [Mn2（ctpt）2（aic）2]n （1, ctpt = 2-（4-chloro-phenyl）-1H- 1,3,7,8-tetraaza-cyclopenta[l]phenanthrene, H2aic = 5-amino-isophthalic acid） was hydrother- mally designed and synthesized. The complex was characterized by elemental analysis, IR spectro- scopy, single-crystal X-ray diffraction, and thermogravimetric analysis （TGA）. Each Mn（II） atom is linked by the aic ligands with neighbor Mn（II） atoms, forming an infinite one-dimensional （1D） double-chain structure. Complex 1 crystallizes in monoclinic, space group C2/c, with a = 18.23（1）, b = 17.27（1）, c = 16.69（1） ？, V = 4814.0（7） ？3, C27H16ClMnN5O4, Mr = 564.84, Dc = 1.559 g/cm3, μ（MoKα） = 0.706 mm-1, F（000） = 2296, Z = 8, the final R = 0.0487 and wR = 0.1269 （I 〉 2σ（I））. The 1D chain structure of complex 1 is stable below 458 ℃. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis of 1 was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.展开更多
Because of its high mobility and difficult capture,gaseous arsenic pollution control has become the focus of arsenic pollution control.It mainly exists in the form of highly toxic As_(2)O_(3)in the flue gas.Therefore,...Because of its high mobility and difficult capture,gaseous arsenic pollution control has become the focus of arsenic pollution control.It mainly exists in the form of highly toxic As_(2)O_(3)in the flue gas.Therefore,removing gaseous As_(2)O_(3)from flue gas is of great practical significance for arsenic pollution control.Stabilizing gaseous As_(2)O_(3)on the surface of adsorbents by physical or chemical adsorption is an effective way to reduce the content of arsenic in the flue gas and alleviate arsenic pollution.Over the past few decades,various adsorbents have been developed to capture gaseous As_(2)O_(3)in the flue gas,and their adsorption mechanisms have been studied in detail.Thus,it is necessary to review the strategies of arsenic removal from flue gas by adsorption,which can inspire further research.Based on summarizing the morphological distribution of gaseous As_(2)O_(3)in the flue gas,this review further summarizes the removal of gaseous As_(2)O_(3)by several adsorbents and the effect of temperature and the main components of the flue gas on arsenic adsorption.In addition,the mechanism of arsenic removal based on adsorption in the flue gas is discussed in depth through theoretical calculations,which is the particular focus of this review.Finally,prospects based on the present research state of arsenic removal by adsorption are proposed to provide ideas for developing effective and stable adsorbents for arsenic removal from flue gas.展开更多
The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(C...The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.展开更多
The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space...The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21/n with a = 7.5540（9）, b = 21.333（2）, c = 7.7823（9）A, β = 102.741（2）^o, C10H8N4O6, Mr = 280.20, V= 1223.3（2）A^3, Z = 4, Dc = 1.521 g/cm^3, F（000） = 576, p = 0.129 mm^-1, the final R = 0.0433 and wR = 0.1092 for 2001 observed reflections with I 〉 2a（I）. The structural analysis indicates the component ions are linked by N-H...O hydrogen bonds into an infinite one-dimensional C2^2 （8） chain parallel to the [1 0 -1] direction. Moreover, the theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed.展开更多
Solvothermal reactions of Ca(NO), Sr(NO)with thiophene-2,5-dicarboxylic in DMF afforded two new inorganic-organic hybrid frameworks, [M(TDC)(DMF)]n(M = Ca(1), Sr(2), TDC = thiophene-2,5-dicarboxylic, DMF = N,N?-dimeth...Solvothermal reactions of Ca(NO), Sr(NO)with thiophene-2,5-dicarboxylic in DMF afforded two new inorganic-organic hybrid frameworks, [M(TDC)(DMF)]n(M = Ca(1), Sr(2), TDC = thiophene-2,5-dicarboxylic, DMF = N,N?-dimethylformamide), which have been characterized by single-crystal X-ray diffraction, powder X-ray diffraction, elemental analysis and IR spectra. Both compounds feature three-dimensional(3D) frameworks based on the versatile coordinated modes(μ-η~2:η~2, μ-η~2:η~1, μ-η~2:η~1) of carboxylic groups in tdc ligands. C–H···S hydrogen bonds and C–H···π interactions contribute to the stabilization of the structures. They exhibit weaker packing force compared with their literature isomers. Consequently, blue and blue/green luminescence of two compounds has been observed. Their luminescence mechanism can be ascribed to ligand-to-metal charge transfer(LMCT) compared with the ligand-centered luminescence in their isomers. Electronic structural calculations illustrate that under the condition of weaker packing forces, larger gaps can be achieved, which facilitate the LMCT. This work suggests that the introduction of S-heteroatom can result in more electrons rich in the metal centers, thus giving rise to metal-involved luminescence.展开更多
Polymer‐stabilized Au nano clusters （NCs） with mean diameters of 2–10 nm exhibit unique catalytic properties. Several studies have shown that the key factors affecting the catalytic activity of poly‐mer‐stabiliz...Polymer‐stabilized Au nano clusters （NCs） with mean diameters of 2–10 nm exhibit unique catalytic properties. Several studies have shown that the key factors affecting the catalytic activity of poly‐mer‐stabilized Au NCs are control of the Au NC size, appropriate selection of polymers and optimi‐zation of the reaction conditions. This is because polymer‐stabilized Au NCs exhibit a clear size effect in several catalytic reactions, and the catalytic activity differs with the type of polymer used and the reaction conditions. In order to elucidate the reason underlying the catalytic activity of the polymer‐stabilized Au NCs, much attention is being devoted to the interplay of theoretical calcula‐tions and experiments in catalysis by polymer stabilized Au NCs. The present article mainly summa‐rizes our progress in understanding this interplay in polymer‐stabilized Au NC catalysis.展开更多
Extractants play an important role in the separation and purification of rare earth elements(REEs),and extraction performance is the most effective tactic to evaluate whether an extractant shows complete involvement a...Extractants play an important role in the separation and purification of rare earth elements(REEs),and extraction performance is the most effective tactic to evaluate whether an extractant shows complete involvement and fast action in the separation of REEs.In this paper,the complexation differences between lanthanum/lutetium(La/Lu)and four phosphoric acid extractants(C272,P227,P507 and P204)with very similar structures but different extraction abilities are analyzed by theoretical calculations for the first time.The results show that REEs are coordinated with two oxygen atoms in each dimer extractant to form three octatomic ring complexes.La is more likely to be complexed in the form of eight water molecules in aqueous solution,while Lu takes action with the extractant in the form of pure ions.Furthermore,La mainly hybridized with coordinated oxygen atoms via 4f,5d and 6p orbitals,while Lu hybridized via 6s and 5d orbitals,and the difference between La and four extractants originates from 5d and 6p electrons while it mainly comes from the 6s orbital for Lu.It is really remarkable that the number of electrons transferred from La/Lu coordination oxygen atoms to REEs decreased in the order of P204>P507>P227>C272,indicating that the extraction ability of P204 is the strongest,which is consistent with the experimental results.Based on this result,an extractant containing NH-substituted oxygen(HEHAEP)with stronger extraction capacity than P204 was designed.Our theoretical study laid a steadfast foundation for the design of extractants,and opened up a new way for the experimental synthesis of new extractants.展开更多
Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental...Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental friendliness.Theoretical calculations are crucial in elucidating the energy storage mechanism of alkali metal-ion batteries and in designing the next generation of high-performance energy storage systems.This article reviews the application of theoretical calculations in alkali metal-ion batteries.These calculations are instrumental for experimental researchers in understanding the microscopic design of electrode materials,optimizing various interfaces and electrolyte structures,and clarifying ion and electron transport behaviors as well as electrochemical reaction mechanisms.Specifically,researchers typically calculate the reduction reactions,charge state changes,and structural changes of cathode materials to predict their electrochemical reactivity and optimize their performance and stability.Calculations and simulations of alkali metal batteries focus on ion transport dynamics within the electrolyte,including energy level distribution,solvation structure,and molecular dynamics simulations.Analyzing oxidation reactions,ion diffusion,and volume changes in various alkali metal-ion battery anode materials enables the screening and design of new anode materials with superior electrochemical properties.This review also discusses the challenges of applying theoretical calculations in alkali metal-ion batteries and provides an outlook for future research.Critical insights are offered for advancing research paradigms that integrate theoretical and experimental approaches in the development of energy storage electrode materials.展开更多
Two supramolecular complexes [Zn（tacd）2]（C6H8O4）·6H2O（1） and [Cu（tacd）2]Cl2·4H2O（2） were synthesized and characterized by elemental analysis, IR spectra, TGA and single-crystal X-ray diffraction an...Two supramolecular complexes [Zn（tacd）2]（C6H8O4）·6H2O（1） and [Cu（tacd）2]Cl2·4H2O（2） were synthesized and characterized by elemental analysis, IR spectra, TGA and single-crystal X-ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2, it formed a novel two-dimensional supramolecular network with 12-membered rings and four-membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight-loss. On the basis of experiment, the two complexes were calculated by DFT-B3LYP/6-31G（d） in Gaussian 03. The results of calculation are in good agreement with the experiment.展开更多
Two novel quadrupolar organic compounds,3-(4-((E)-2-(9-butyl-9H-carbazol-6-yl)vinyl)styryl)-9-propyl-9H-carbazole(BCSPC)and 3-(3-(3-((1E)-2-(4-((E)-2-(3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazol-6-...Two novel quadrupolar organic compounds,3-(4-((E)-2-(9-butyl-9H-carbazol-6-yl)vinyl)styryl)-9-propyl-9H-carbazole(BCSPC)and 3-(3-(3-((1E)-2-(4-((E)-2-(3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazol-6-yl)vinyl)phenyl)vinyl)-9-butyl-9H-carbazol-6-yl)-5-(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazole(BCPBC),with different conjugated arms,have been designed and synthesized.Their one-and two-photon absorption(TPA)and excited fluorescence properties have been experimentally investigated.The two-photon absorption cross-sections of two compounds were estimated by two-photon excited fluorescence technique using 200 fs,76 MHz,Ti:sapphire laser,which are 22 and 154 GM for BCSPC and BCPBC,respectively.The optimal excitation wavelengths are 780 nm for both BCSPC and BCPBC.A data recording experiment proved the potential application of the materials.展开更多
The environmental behavior of radionuclides is mainly dependent on their speciation and microstructures at solid particles.The speciation and microstructures of radionuclides at molecular level can be achieved from ad...The environmental behavior of radionuclides is mainly dependent on their speciation and microstructures at solid particles.The speciation and microstructures of radionuclides at molecular level can be achieved from advanced spectroscopy techniques and theoretical calculations.In this perspective,we give a brief introduction of the advanced X-ray absorption fine structure(XAFS) technique and theoretical calculation in the analysis of the speciation and microstructures of radionuclides in the natural environment,which is crucial to evaluate the physicochemical behavior of radionuclides in the environment.展开更多
文摘Investigating the detonation reaction zone structures of high explosives is significant for understanding detonation reaction mechanism.This study employed an integrated approach combining machine learning prediction,theoretical calculation,and experimental characterization to determine the detonation reaction zone width of CL-20-based aluminized explosive.In this study,the detonation reaction zone refers to the reaction zone between the von Neumann(VN)peak and sonic point,which usually means the so-called detonation driving zone(DDZ).For the machine learning prediction,an ensemble model integrating Random Forest and Support Vector Regression was developed to predict the reaction zone width using a dataset of 19 publicly available samples.For the theoretical calculation,the Wood-Kirkwood(W-K)detonation theory model was utilized to implement numerical calculation of the reaction zone structures,incorporating chemical reaction kinetics to describe the detonation reaction progress.In experimental characterization,the Photon Doppler Velocimetry(PDV)was applied with LiF as the optical window to measure the particle velocity profile of detonation products and derive the reaction zone width.The results indicate that the reaction zone width values are 0.25 mm,0.28 mm,and 0.26 mm obtained from machine learning prediction,theoretical calculation,and experimental characterization,respectively.The corresponding velocities at the Chapman-Jouguet(CJ)point are 1,938 m/s,2,047 m/s,and 1,982 m/s,respectively.The maximum relative deviation in reaction zone width among three methods is approximately 7.7%,while that for CJ particle velocity is approximately 3.3%.These results from all three methods agree well within engineering error.This validates the effectiveness of integrating machine learning prediction,theoretical calculation and advanced experimental techniques for studying the detonation reaction zone structures of high explosives.This research provides insights into the detonation reaction mechanism and reaction zone characteristics of CL-20-based aluminized explosive.
基金supported by the National Natural Science Foundation of China(52471240)the Natural Science Foundation of Zhejiang Province(LZ23B030003)+2 种基金the Fundamental Research Funds for the Central Universities(226-2024-00075)support from the Engineering and Physical Sciences Research Council(EPSRC,UK)RiR grant-RIR18221018-1EU COST CA23155。
文摘The electric double layer(EDL)at the electrochemical interface is crucial for ion transport,charge transfer,and surface reactions in aqueous rechargeable zinc batteries(ARZBs).However,Zn anodes routinely encounter persistent dendrite growth and parasitic reactions,driven by the inhomogeneous charge distribution and water-dominated environment within the EDL.Compounding this,classical EDL theory,rooted in meanfield approximations,further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions,limiting mechanistic insights.Herein,we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution,revealing the EDL’s structure and interactions between different ions and molecules,which helps us understand the parasitic processes in depth.Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation.Guided by these insights,we engineered a“water-poor and anion-expelled”EDL using 4,1’,6’-trichlorogalactosucrose(TGS)as an electrolyte additive.As a result,Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm^(−2),while NaV_(3)O_(8)·1.5H_(2)O-based full cells kept 90.4%of the initial specific capacity after 800 cycles at 5 A g^(−1).This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.
基金supported by the Major State Basic Research Development Program of China(G1999043309)the National Natural Science Foundation of China grant 49973001.
文摘Based on a set of equations established by Duan et al. (1992, 1996) for a geofluid system H2O-CO2-CH4(-N2), a formula is obtained to calculate the heat changes. Combining the geological T-P conditions (geothermal gradients and lithostatic and hydrostatic pressures), the enthalpy of some typical geofluids is figured out. Then the principles of heat transfer of deep-derived supercritical fluids are discussed. The result shows that deep-derived geofluids can bring a large amount of thermal heat and release most heat to the shallow surroundings as they move up, because the molar enthalpies vary very greatly from the deep to shallow, increasing with the increases of T and P. Generally, more than tens of kilojoules heat per molar can be released. Furthermore, the molar enthalpy is affected by the compositions of the geofluids, and the molar enthalpy of CO2, CH4, or N2 is greater than that of H2O, being twice, more than twice, and about 140% of H2O, respectively. Finally, a case study is conducted by investigating a source rock sequence affected hydrothermally by magmatic fluids in the Huimin depression of Shengli Oilfield. The thermal heat calculated theoretically of the fluids related to a diabase intrusion is quite large, which can increase the temperature near the diabase to about 300℃, and that can, to some extent, account for the abnormal rise of the vitrinite reflectance, with the highest of about 3.8% (Ro).
基金Supported by the Science and Technology Development Projects of Jilin Province(No.20150101007JC)
文摘A new one-dimensional Mg（Ⅱ） coordination polymer, [Mg（L）（phen）（H2O）]（1）, has been hydrothermally synthesized by using 3,5-dinitro-salicylic acid（H2L） and 1,10-phenanthroline（phen）. It crystallizes in monoclinic, space group C2/c with a = 33.038（7）, b = 6.6481（13）, c = 22.750（5） A, β = 126.99（3）°, V = 3991.1（14） A3, Z = 8, C19H12 MgN4O8, Mr = 448.64, Dc = 1.493 g/cm3, F（000） = 1840, μ（Mo Ka） = 0.146 mm-1, R = 0.0559 and w R = 0.0975. In 1, each L anion bridges two Mg（Ⅱ） atoms to give one-dimensional zigzag chains with the Mg…Mg separation of 5.34 ？, which are extended by π-π stacking interactions between 1,10-phenanthroline ligands into a two-dimensional supramolecular layer. Moreover, the O–H…O hydrogen-bonding interactions further stabilize the layer structure of 1. The luminescent property was also studied for 1 in solid state at room temperature. In addition, natural bond orbital（NBO） analysis was performed by the B3LYP/LANL2 DZ method in Gaussian 09 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Mg（Ⅱ） ion.
基金supported by the National Natural Science Foundation of China(No.21576112)the Project of Department of Science&Technology of Jilin Province(No.20180623042TC)+3 种基金Natural Science Foundation Project of Jilin Province(No.20170520143JH)the China Postdoctoral Science Foundation(No.2017M611732)the Science and Technology Research Projects of the Education Department of Jilin Province(No.JJKH20180791KJ)the Science and Technology Development Plan of Siping City(2017056)
文摘A novel complex,[Mn(2-NCP)(H2BTC)(H2O)]n(1,1,3,5-H3BTC=1,3,5-benzenetricarboxylic acid,2-HNCP=2-(2-carboxyphenyl)-1 H-imidazo(4,5-f)-(1,10)phenanthroline),was hydrothermally synthesized and structurally characterized by elemental analysis,IR,XRD and single-crystal X-ray diffraction.Structural analyses reveal that complex 1 exhibits a(6,6)-connected topology network with a Schl?fli symbol of(63).The adjacent 2 D layers are further stacked via strong hydrogen-bonding interactions,giving a 3 D supramolecular framework.In addition,the structure of complex 1 was calculated by the B3LYP/LANL2 DZ method by Gaussian program.The results from natural bond orbital(NBO)analysis shows obvious covalent interaction between the coordinated atoms and Mn(Ⅱ)ion.
基金Supported by the National Natural Science Foundation of China(No.21607051)
文摘A new Cd（Ⅱ） coordination polymer, [Cd（L）2（H2O）]n（1）, has been hydrothermally synthesized by using 1-（1 H-imidazo[4,5-f][1,10]phenanthrolin-2-yl）naphthalen-2-ol（HL）,(3-（4-（carboxymethoxy）phenyl）acrylic acid and Cd（NO3）·4 H2O. It crystallizes in monoclinic, space group P21/c with a = 19.41（2）, b = 11.078（12）, c = 20.09（2） ?, β = 116.824（17）o, V = 3855（7） ?3, Z = 4, C46H28CdN8O3, Mr = 853.17, Dc = 1.470 g/cm3, F（000） = 1728, μ（Mo Ka） = 0.621 mm-1, R = 0.0338 and wR = 0.0890. 1 shows a one-dimensional（1 D） zigzag chain structure. The neighboring chains are extended into a two-dimensional（2 D） layer structure by π-π interactions between adjacent L ligands. In addition, Natural Bond Orbital（NBO） analysis was performed by the B3LYP/LANL2DZ method in Gaussian 09 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd（Ⅱ） ion.
基金Financial support from the National Natural Science Foundation of China(Nos.21172121,21475065)the Fundamental Research Funds for the Central Universities
文摘Combining with electrospray ionization(ESI)mass spectrometry,infrared photodissociation(IRPD)spectroscopy is a powerful method to study structures of cluster ions in the gas phase.In this paper,infrared photodissociation spectrum of Pro_4H~+in the range of 2700–3600 cm 1was obtained experimentally.Both theoretically predicted spectra of the two most stable isomers of Pro4^(-1)and Pro4^(-2)obtained at the level of M062X/6-31+G(d,p)are in good consistent with the experimental results.The two isomers have similar structures and close energies.Both of them only consist of zwitterionic units,indicating the strong salt-bridged interactions inside the clusters.And the calculated collision cross section(ccs)of Pro4-1 is found to be very close to the experimental result previously reported.
基金financial support from the National Natural Science Foundation of China(21676036)the Natural Science Foundation of Chongqing(CSTB2023NSCQ-MSX0580)the Graduate Research and Innovation Foundation of Chongqing(CYS-20040)。
文摘As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.
基金Supported by the Postgraduate Foundation of Taishan University (No. Y07-2-16)
文摘The title compound [2-（2,6-dioxacyclohexyl）-5-methoxylphenols]2 was synthesized by the reaction of 2-hydroxyl-3-methoxylbenzaldehyde and 1,3-propanediol in the presence of DMF-DMS adduct and characterized by IR spectrum, UV-Vis spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21 with a = 9.8967（10）, b = 8.2240（9）, c = 13.3654（14） A^°, β= 90.016（2）°, C11H14O4, Mr = 210.22, V = 1087.8（2）A^°3, Z = 4, Dc = 1.284 Mg/m^3, F（000） = 448,μ = 0.098 mm^-1, the final R = 0.0300 and wR = 0.0761 for 2070 observed reflections with I 〉 2σ（I）. The molecules are connected via intermolecular O-H…O hydrogen bonds into a 2D network structure. Moreover, theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed. The compound is a bis-molecule. The two molecules stay together and could not be separated. Two crystallographically independent molecules exist in an asymmetric unit. The bond lengths and bond angles of the two molecules are slightly different with each other.
基金supported by the National Natural Science Foundation of China(No.21406085)
文摘A coordination polymer [Mn2（ctpt）2（aic）2]n （1, ctpt = 2-（4-chloro-phenyl）-1H- 1,3,7,8-tetraaza-cyclopenta[l]phenanthrene, H2aic = 5-amino-isophthalic acid） was hydrother- mally designed and synthesized. The complex was characterized by elemental analysis, IR spectro- scopy, single-crystal X-ray diffraction, and thermogravimetric analysis （TGA）. Each Mn（II） atom is linked by the aic ligands with neighbor Mn（II） atoms, forming an infinite one-dimensional （1D） double-chain structure. Complex 1 crystallizes in monoclinic, space group C2/c, with a = 18.23（1）, b = 17.27（1）, c = 16.69（1） ？, V = 4814.0（7） ？3, C27H16ClMnN5O4, Mr = 564.84, Dc = 1.559 g/cm3, μ（MoKα） = 0.706 mm-1, F（000） = 2296, Z = 8, the final R = 0.0487 and wR = 0.1269 （I 〉 2σ（I））. The 1D chain structure of complex 1 is stable below 458 ℃. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis of 1 was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.
基金supported by the National Science Fund for Excellent Young Scholars of China (No.52022111)the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (No.52121004)+1 种基金the Hunan High Tech Industry Science and Technology Innovation Leading Plan Project (No.2020SK2006)the Huxiang Youth Talent Support Program (No.2020RC3012)。
文摘Because of its high mobility and difficult capture,gaseous arsenic pollution control has become the focus of arsenic pollution control.It mainly exists in the form of highly toxic As_(2)O_(3)in the flue gas.Therefore,removing gaseous As_(2)O_(3)from flue gas is of great practical significance for arsenic pollution control.Stabilizing gaseous As_(2)O_(3)on the surface of adsorbents by physical or chemical adsorption is an effective way to reduce the content of arsenic in the flue gas and alleviate arsenic pollution.Over the past few decades,various adsorbents have been developed to capture gaseous As_(2)O_(3)in the flue gas,and their adsorption mechanisms have been studied in detail.Thus,it is necessary to review the strategies of arsenic removal from flue gas by adsorption,which can inspire further research.Based on summarizing the morphological distribution of gaseous As_(2)O_(3)in the flue gas,this review further summarizes the removal of gaseous As_(2)O_(3)by several adsorbents and the effect of temperature and the main components of the flue gas on arsenic adsorption.In addition,the mechanism of arsenic removal based on adsorption in the flue gas is discussed in depth through theoretical calculations,which is the particular focus of this review.Finally,prospects based on the present research state of arsenic removal by adsorption are proposed to provide ideas for developing effective and stable adsorbents for arsenic removal from flue gas.
基金financially supported by the National Natural Science Foundation of China (21905069, U21A20307, 22208073)the Shenzhen Science and Technology Innovation Committee (ZDSYS20190902093220279, KQTD20170809110344233, GXWD20201230155427003-20200821181245001, GXWD20201230155427003-202008211 81809001, ZX20200151)the Department of Science and Technology of Guangdong Province (2020A1515110879)。
文摘The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.
基金Basic Research Foundation for Natural Science of Henan University (No. 04YBRW053)
文摘The title adduct imidazolium 3,5-dinitrobenzoate has been synthesized in aqueous solution and characterized by elemental analyses, IR spectrum and X-ray crystallography. The title compound belongs to monoclinic, space group P21/n with a = 7.5540（9）, b = 21.333（2）, c = 7.7823（9）A, β = 102.741（2）^o, C10H8N4O6, Mr = 280.20, V= 1223.3（2）A^3, Z = 4, Dc = 1.521 g/cm^3, F（000） = 576, p = 0.129 mm^-1, the final R = 0.0433 and wR = 0.1092 for 2001 observed reflections with I 〉 2a（I）. The structural analysis indicates the component ions are linked by N-H...O hydrogen bonds into an infinite one-dimensional C2^2 （8） chain parallel to the [1 0 -1] direction. Moreover, the theoretical investigations of the title compound with HF/6-31G（d） method were performed, and its stability, frontier molecular orbital composition and Mulliken charge distribution were also discussed.
基金supported by the Science and Technology Funding Project of Fujian Provincial Department of Transportation(No.201337)
文摘Solvothermal reactions of Ca(NO), Sr(NO)with thiophene-2,5-dicarboxylic in DMF afforded two new inorganic-organic hybrid frameworks, [M(TDC)(DMF)]n(M = Ca(1), Sr(2), TDC = thiophene-2,5-dicarboxylic, DMF = N,N?-dimethylformamide), which have been characterized by single-crystal X-ray diffraction, powder X-ray diffraction, elemental analysis and IR spectra. Both compounds feature three-dimensional(3D) frameworks based on the versatile coordinated modes(μ-η~2:η~2, μ-η~2:η~1, μ-η~2:η~1) of carboxylic groups in tdc ligands. C–H···S hydrogen bonds and C–H···π interactions contribute to the stabilization of the structures. They exhibit weaker packing force compared with their literature isomers. Consequently, blue and blue/green luminescence of two compounds has been observed. Their luminescence mechanism can be ascribed to ligand-to-metal charge transfer(LMCT) compared with the ligand-centered luminescence in their isomers. Electronic structural calculations illustrate that under the condition of weaker packing forces, larger gaps can be achieved, which facilitate the LMCT. This work suggests that the introduction of S-heteroatom can result in more electrons rich in the metal centers, thus giving rise to metal-involved luminescence.
基金supported by Japan Science and Technology Agency (JST)Advanced Low Carbon Technology Research and Development Program (ALCA)Core Research for Evolutional Science and Technology (CREST)
文摘Polymer‐stabilized Au nano clusters （NCs） with mean diameters of 2–10 nm exhibit unique catalytic properties. Several studies have shown that the key factors affecting the catalytic activity of poly‐mer‐stabilized Au NCs are control of the Au NC size, appropriate selection of polymers and optimi‐zation of the reaction conditions. This is because polymer‐stabilized Au NCs exhibit a clear size effect in several catalytic reactions, and the catalytic activity differs with the type of polymer used and the reaction conditions. In order to elucidate the reason underlying the catalytic activity of the polymer‐stabilized Au NCs, much attention is being devoted to the interplay of theoretical calcula‐tions and experiments in catalysis by polymer stabilized Au NCs. The present article mainly summa‐rizes our progress in understanding this interplay in polymer‐stabilized Au NC catalysis.
基金supported by NSAF(no.U2130114)supported by the National Key Research and Development Project of China(2019YFC0605003)the Strategic Priority Research Program of CAS(XDA02030100)。
文摘Extractants play an important role in the separation and purification of rare earth elements(REEs),and extraction performance is the most effective tactic to evaluate whether an extractant shows complete involvement and fast action in the separation of REEs.In this paper,the complexation differences between lanthanum/lutetium(La/Lu)and four phosphoric acid extractants(C272,P227,P507 and P204)with very similar structures but different extraction abilities are analyzed by theoretical calculations for the first time.The results show that REEs are coordinated with two oxygen atoms in each dimer extractant to form three octatomic ring complexes.La is more likely to be complexed in the form of eight water molecules in aqueous solution,while Lu takes action with the extractant in the form of pure ions.Furthermore,La mainly hybridized with coordinated oxygen atoms via 4f,5d and 6p orbitals,while Lu hybridized via 6s and 5d orbitals,and the difference between La and four extractants originates from 5d and 6p electrons while it mainly comes from the 6s orbital for Lu.It is really remarkable that the number of electrons transferred from La/Lu coordination oxygen atoms to REEs decreased in the order of P204>P507>P227>C272,indicating that the extraction ability of P204 is the strongest,which is consistent with the experimental results.Based on this result,an extractant containing NH-substituted oxygen(HEHAEP)with stronger extraction capacity than P204 was designed.Our theoretical study laid a steadfast foundation for the design of extractants,and opened up a new way for the experimental synthesis of new extractants.
基金supported by National Natural Science Foundation of China(No.52250710161)Shaanxi Province"two chains"integration key project(No.2024ZG-JBGS-008)。
文摘Alkali metal-ion batteries,such as lithium-ion and sodium-ion batteries,have been widely recognized by both academia and industry for their high energy density,long cycle life,low self-discharge rate,and environmental friendliness.Theoretical calculations are crucial in elucidating the energy storage mechanism of alkali metal-ion batteries and in designing the next generation of high-performance energy storage systems.This article reviews the application of theoretical calculations in alkali metal-ion batteries.These calculations are instrumental for experimental researchers in understanding the microscopic design of electrode materials,optimizing various interfaces and electrolyte structures,and clarifying ion and electron transport behaviors as well as electrochemical reaction mechanisms.Specifically,researchers typically calculate the reduction reactions,charge state changes,and structural changes of cathode materials to predict their electrochemical reactivity and optimize their performance and stability.Calculations and simulations of alkali metal batteries focus on ion transport dynamics within the electrolyte,including energy level distribution,solvation structure,and molecular dynamics simulations.Analyzing oxidation reactions,ion diffusion,and volume changes in various alkali metal-ion battery anode materials enables the screening and design of new anode materials with superior electrochemical properties.This review also discusses the challenges of applying theoretical calculations in alkali metal-ion batteries and provides an outlook for future research.Critical insights are offered for advancing research paradigms that integrate theoretical and experimental approaches in the development of energy storage electrode materials.
基金Project supported by the National Natural Science Foundation of China （No. 20271041） and S haanxi Natural Science Foundation （No. 2002B04）.Acknowledgments We are grateful for Prof. Wen Zhenyi, who supplied the Gaussian 03 software for us. We also thank Prof. Ng Seik Weng at University of Malaya for the solution of the crystal structure of complex 1.
文摘Two supramolecular complexes [Zn（tacd）2]（C6H8O4）·6H2O（1） and [Cu（tacd）2]Cl2·4H2O（2） were synthesized and characterized by elemental analysis, IR spectra, TGA and single-crystal X-ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2, it formed a novel two-dimensional supramolecular network with 12-membered rings and four-membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight-loss. On the basis of experiment, the two complexes were calculated by DFT-B3LYP/6-31G（d） in Gaussian 03. The results of calculation are in good agreement with the experiment.
基金supported by the National Natural Science Foundation of China(Grant Nos.50532030,20771001,20775001 and 50873001)the National Natural Science Foundation of Anhui Province(Grant No.070414188)the Foundation of Scientific Innovation Team of Anhui Province(Grant No.2006KJ007TD)
文摘Two novel quadrupolar organic compounds,3-(4-((E)-2-(9-butyl-9H-carbazol-6-yl)vinyl)styryl)-9-propyl-9H-carbazole(BCSPC)and 3-(3-(3-((1E)-2-(4-((E)-2-(3-(3,5-bis(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazol-6-yl)vinyl)phenyl)vinyl)-9-butyl-9H-carbazol-6-yl)-5-(9-butyl-9H-carbazol-6-yl)phenyl)-9-butyl-9H-carbazole(BCPBC),with different conjugated arms,have been designed and synthesized.Their one-and two-photon absorption(TPA)and excited fluorescence properties have been experimentally investigated.The two-photon absorption cross-sections of two compounds were estimated by two-photon excited fluorescence technique using 200 fs,76 MHz,Ti:sapphire laser,which are 22 and 154 GM for BCSPC and BCPBC,respectively.The optimal excitation wavelengths are 780 nm for both BCSPC and BCPBC.A data recording experiment proved the potential application of the materials.
基金supported by the Science Challenge Project(JCKY2016212A04)the Fundamental Research Funds for the Central Universities(JB2015001)
文摘The environmental behavior of radionuclides is mainly dependent on their speciation and microstructures at solid particles.The speciation and microstructures of radionuclides at molecular level can be achieved from advanced spectroscopy techniques and theoretical calculations.In this perspective,we give a brief introduction of the advanced X-ray absorption fine structure(XAFS) technique and theoretical calculation in the analysis of the speciation and microstructures of radionuclides in the natural environment,which is crucial to evaluate the physicochemical behavior of radionuclides in the environment.
