|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Effect of different concentrations of surfactant on the wettability of coal by molecular dynamics simulation显示文摘Anionic surfactant sodium dodecyl benzene sulfonate(SDBS)at varying concentrations was selected to investigate the influence on the wettability of Zhaozhuang Coal by molecular dynamics simulation.Six groups of water/surfactant/coal systems with different concentrations were constructed.The influence of surfactant with different concentrations on the wettability of coal was concluded by analyzing various properties from the energetic behaviors to the dynamic characteristics.The results show that the interfacial tension decreases sharply and then rises slowly with the increase of SDBS surfactant concentration,obtaining that surfactants can obviously reduce the interfacial tension.The surfactant molecules could be detected at the water/coal interface through analyzing the system’s relative concentration distribution.In addition,the difference in the wettability of surfactants on coal surfaces is caused by the spatial distribution differences of alkyl chains and the benzene ring of the surfactant molecules.And the negative interaction energy between SDBS and the coal surface indicates that adsorption process is spontaneous.Furthermore,it is of great practical significance for improving the dust reduction effect and reducing the disaster of coal dust by exploring the effects of surfactant molecules on the wettability of coal. | Junqing Meng Feifei Yin Shichao Li Ruquan Zhong Zeyuan Sheng Baisheng Nie | 2019 | International Journal of Mining Science and Technology2019，29，4： | 20 |
| 2 | A novel function for the cellulose binding module of cellobiohydrolase I显示文摘A homogeneous cellulose-binding module(CBM)of cellobiohydrolase I(CBHI)from Trichoderma pseudokoningii S-38 was obtained by the limited proteolysis with papain and a series of chromatographs filtration.Analysis of FT-IR spectra demonstrated that the structural changes result from a weakening and splitting of the hydrogen bond network in cellulose by the action of CBMCBHI at 40℃for 24 h.The results of molecular dynamic simulations are consistent with the experimental conclusions, and provide a nanoscopic view of the mechanism that strong and medium H-bonds decreased dramatically when CBM was bound to the cellulose surface.The function of CBMCBHI is not only limited to locating intact CBHI in close proximity with cellulose fibrils,but also is involved in the structural disruption at the fibre surface.The present studies provided considerable evidence for the model of the intramolecular synergy between the catalytic domain and their CBMs. | WANG LuShan 1,2 ,ZHANG YuZhong 1 &GAO PeiJi 1 1State Key Laboratory of Microbial Technology,Shandong University,Jinan 250100,China 2Beijing Laboratory of Nanoscale Physics&Devices,Chinese Academy of Sciences,Beijing 100080,China | 2008 | Science China(Life Sciences)2008，51，7： | 10 |
| 3 | Simulation and control scheme of microstructure in magnetic fluids显示文摘By accounting for the external and internal force acting on the suspended magnetic nanoparticles and motion characteristics of the suspended magnetic nanoparticles in the magnetic fluids,the three-dimensional microstructure of magnetic fluids is investigated by means of the molecular dynamics simulation method. The distribu-tion of suspended magnetic nanoparticles and microstructure of the magnetic fluid are simulated in both absence and presence of an external magnetic field. The ef-fects of the nanoparticles volume fraction,the dipole-dipole interaction potential and the particle-field interaction potential on the microstructures of the magnetic fluids are discussed. The main results obtained here are summarized as follows. The suspended magnetic nanoparticles tend to aggregate and make the irregular distribution structure in the absence of an external magnetic field. When the mag-netic fluid is exposed to a magnetic field,the magnetic nanoparticles suspended in the carrier fluid tend to remain chained-alignment in the direction of the external magnetic field. The tendency of chain-alignment morphology of the suspended magnetic nanoparticles is enhanced with the nanoparticles volume fraction,the dipole-dipole interaction potential and the particle-field interaction potential. | LI Qiang XUAN YiMin LI Bin | 2007 | Science China(Technological Sciences)2007，50，3： | 9 |
| 4 | Insight into the topology effect on the diffusion of ethene and propene in zeolites: A molecular dynamics simulation study显示文摘Selectivity control is a difficult scientific and industrial challenge in methanol-to-olefins(MTO)conversion.It has been experimentally established that the topology of zeolite catalysts influenced the distribution of products.Besides the topology effect on reaction kinetics,the topology influences the diffusion of reactants and products in catalysts as well.In this work,by using COMPASS force-field molecular dynamics method,we investigated the intracrystalline diffusion of ethene and propene in four different zeolites,CHA,MFI,BEA and FAU,at different temperatures.The self-diffusion coefficients and diffusion activation barriers were calculated.A strong restriction on the diffusion of propene in CHA was observed because the self-diffusion coefficient ratio of ethene to propene is larger than 18 and the diffusion activation barrier of propene is more than 20 kJ/mol in CHA.This ratio decreases with the increase of temperature in the four investigated zeolites.The shape selectivity on products from diffusion perspective can provide some implications on the understanding of the selectivity difference between HSAPO-34 and HZSM-5 catalysts for the MTO conversion. | Chuanming Wang Bowei Li Yangdong Wang Zaiku Xie | 2013 | Journal of Energy Chemistry2013，22，6： | 6 |
| 5 | Using thermodynamic parameters to study self-healing and interface properties of crumb rubber modified asphalt based on molecular dynamics simulation显示文摘The thermodynamic property of asphalt binder is changed by the addition of crumb rubber,which in turn influences the self-healing property as well as the cohesion and adhesion within the asphalt-aggregate system.This study investigated the self-healing and interface properties of crumb rubber modified asphalt(CRMA)using thermodynamic parameters based on the molecular simulation approach.The molecular models of CRMA were built with representative structures of the virgin asphalt and the crumb rubber.The aggregate was represented by SiO2 and Al2O3 crystals.The selfhealing capability was evaluated with the thermodynamic parameter wetting time,work of cohesion and diffusivity.The interface properties were evaluated by characterizing the adhesion capability,the debonding potential and the moisture susceptibility of the asphalt-aggregate interface.The self-healing capability of CRMA is found to decrease as the rubber content increases.The asphalt-Al2O3 interface with higher rubber content has stronger adhesion and moisture stability.But the influence of crumb rubber on the interfacial properties of asphalt-SiO2 interface has no statistical significance.Comparing with the interfacial properties of the asphalt-SiO2 interface,the asphalt-Al2O3 interface is found to have a stronger adhesion but a worse moisture susceptibility for its enormous thermodynamic potential for water to displace the asphalt binder. | Dongliang HU Jianzhong PEI Rui LI Jiupeng ZHANG Yanshun JIA Zepeng FAN | 2020 | Frontiers of Structural and Civil Engineering2020，14，1： | 5 |
| 6 | Structural insight into the serotonin (5-HT) receptor family by molecular docking, molecular dynamics simulation and systems pharmacology analysis显示文摘Serotonin (5-HT) receptors are proteins involved in various neurological and biological processes, such as aggression, anxiety, appetite, cognition, learning, memory, mood, sleep, and thermoregulation. They are commonly associated with drug abuse and addiction due to their importance as targets for various pharmaceutical and recreational drugs. However, due to a high sequence similarity/identity among 5-HT receptors and the unavailability of the 3D structure of the different 5-HT receptor, no report was available so far regarding the systematical comparison of the key and selective residues involved in the binding pocket, making it difficult to design subtype-selective serotonergic drugs. In this work, we first built and validated three-dimensional models for all 5- HT receptors based on the existing crystal structures of 5-HT1B, 5-HT2B, and 5-HT2C. Then, we performed molecular docking studies between 5-HT receptors agonists/inhibitors and our 3D models. The results from docking were consistent with the known binding affinities of each model. Sequentially, we compared the binding pose and selective residues among 5-HT receptors. Our results showed that the affinity variation could be potentially attributed to the selective residues located in the binding pockets. Moreover, we performed MD simulations for 12 5-HT receptors complexed with ligands;the results were consistent with our docking results and the reported data. Finally, we carried out off-target prediction and blood–brain barrier (BBB) prediction for Captagon using our established hallucinogen-related chemogenomics knowledgebase and in-house computational tools, with the hope to provide more information regarding the use of Captagon. We showed that 5-HT2C, 5-HT5A, and 5-HT7 were the most promising targets for Captagon before metabolism. Overall, our findings can provide insights into future drug discovery and design of medications with high specificity to the individual 5-HT receptor to decrease the risk of addiction and prevent drug abuse. | Yuan-qiang Wang Wei-wei Lin Nan Wu Si-yi Wang Mao-zi Chen Zhi-hua Lin Xiang-Qun Xie Zhi-wei Feng | 2019 | Acta Pharmacologica Sinica2019，40，9： | 4 |
| 7 | Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM显示文摘Constrained molecular dynamics simulations have been used to investigate the LiCl and NaCl ionic association in water in terms of atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM). The simulations make use of the seven-site fluctuating charge and flexible ABEEM-7P water model, based on which an ion-water interaction potential has been constructed. The mean force and the potential of mean force for LiCl and NaCl in water, the charge distributions, as well as the structural and dynamical properties of contact ion pair dissociation have been investigated. The results are reasonable and informative. For LiCl ion pair in water, the solvent-separated ion pair configurations are more stable than contact ion pair configurations. The calculated PMF for NaCl in water indicates that contact ion pair and solvent-separated ion pair configurations are of comparable stability. | LI Xin GONG LiDong YANG ZhongZhi | 2008 | Science China Chemistry2008，51，12： | 4 |
| 8 | Molecular dynamics simulation of aluminum inhibited leaching during ion-adsorbed type rare earth ore leaching process显示文摘Molecular dynamics simulation was adopted to study the interaction between sulfosalicylic acid and aluminum,lanthanum and yttrium,and adsorption on kaolinite surfaces.A complexation reaction occurs between sulfosalicylic acid and aluminum,with an interaction energy of-10472.05 kJ/mol.O—Al covalent bonds are formed with a peak value of 7.93,while there is only weak adsorption between sulfosalicylic acid and rare earth ions.A hydrogen bonding reaction with 13605.82 kJ/mol energy occurs between sulfosalicylic acid and the surface of kaolinite(100).Thus,sulfosalicylic acid can form a complex with free aluminum ions,and can also be adsorbed on kaolinite by hydrogen bonding with aluminum in kaolinite(100)surfaces.Leaching of ion-adsorbed type rare earth ore was performed with aluminum inhibited,results show that when sulfosalicylic acid dosage increases from 0 to 0.15 wt%,aluminum ion concentration in the leaching solution decreases from 273.23 to 47.19 mg/L.And the effect of leaching pH value on the effect of sulfosalicylic acid on aluminum inhibition was studied,the result shows that,when the leaching pH value is 4.0—5.0,the rare earth leaching rate and the aluminum ion concentration basically remain unchanged.The molecular dynamics simulation results were verified by detection and analysis of XPS and SEM. | Dongmei Zhu Tingsheng Qiu Jianfeng Zhong Qinghua Zeng Xihui Fang | 2019 | Journal of Rare Earths2019，37，12： | 4 |
| 9 | Misfit St rain-induced Buckling for Transition-Me tai Dichalcogenide Lateral Heterostructures:A Molecular Dynamics Study显示文摘Molecular dynamics simulations are performed to investigate the misfit straininduced buckling of the transition-metai dichalcogenide(TMD)lateral heterostructures,denoted by the seamless epitaxial growth of different TMDs along the in-plane direction.The Stillinger-Weber potential is utilized to describe both the interaction for each TMD and the coupling between different TMDs,i.e.,MX2(with M=Mo,W and X=S,Se,Te).It is found that the misfit strain can induce strong buckling of the freestanding TMD lateral heterostructures of large area,resulting from the TMDs'atomic-thick nature.The buckling phenomenon occurs in a variety of TMD lateral heterostructures of different compositions and in various patterns.Our findings raise a fundamental mechanical challenge for the structural stability of the freestanding TMD lateral heterostructures. | Jin-Wu Jiang | 2019 | Acta Mechanica Solida Sinica2019，32，1： | 3 |
| 10 | MOLECULAR DYNAMICS SIMULATION OF THE ROLE OF DISLOCATIONS IN MICROCRACK HEALING显示文摘The molecular dynamics method is used to simulate microcrackhealing during heating or/and under compressive stress.A centre microcrack in Cucrystal would be sealed under compressive stress or by heating.The role of com-pressive stress and heating in crack healing was additive.During microcrack healing,dislocation generation and motion occurred.When there were pre-existing disloca-tions around the microcrack,the critical temperature or compressive stress necessaryfor microcrack healing would decrease,and,the higher the number of dislocations,the lower the critical temperature or compressive stress.The critical temperaturenecessary for microcrack healing depended upon the orientation of the crack plane.For example,the critical temperature for the crack along the(001)plane was thelowest,i.e.770K. | 李深 高克玮 乔利杰 褚武扬 周富信 | 2000 | Acta Mechanica Sinica2000，16，4： | 3 |
| 11 | Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification显示文摘Molecular dynamics simulation is carried out to investigate the effects of cooling rate on the final configurations of silver after rapid solidification. The cooling rate for the formation of a silver amorphous phase is determined by analyzing its pair distribution function, H-A bond index, and the largest crystal cluster. Further, the equilibrium structures of the subcritical nuclei and crystal clusters are studied. The results show that the solidified microstructure is composed of a mixture of crystal clusters and amorphous phases at a certain cooling rate range. The size of the largest crystal cluster decreases with the increasing cooling rate, and it completely disappears when the cooling rate exceeds a critical value. The structures of the subcritical nuclei and the largest crystal cluster are composed of lamellar structures of fcc and hcp atoms, indicating that the lamellar structure of fcc and hcp atoms in the silver crystal originates from nucleation, and not from the growth of crystals. | JIAN ZengYun1, CHEN Ji1, CHANG FangE1, ZENG Zhao1, HE Tan1 & JIE WanQi2 1 School of Materials Science and Engineering, Xi’an Technological University, Xi’an 710032, China 2 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China | 2010 | Science China(Technological Sciences)2010，53，12： | 3 |
| 12 | Influence of NO2^- on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study显示文摘Molecular dynamics simulation method was used to study the influence of NO2^- on both the structure and properties of the binary nitrate salts(60 wt.% NaNO3 + 40 wt.% KNO3). The density and viscosity of the mixtures were experimentally measured and the simulation results met well with the experimental ones. The simulation results showed that, with the addition of NO2^-, the ionic clusters tended to loose and the mobilities of all the ions tended to increase. The density, viscosity, and heat capacity decreased while the thermal conductivity increased with the increase of NO2^- concentration. The correlation between the microscopic structure and physical properties of the mixtures were discussed and revealed. | NI Haiou WU Jie SUN Ze LU Guimin YU Jianguo | 2020 | Journal of Thermal Science2020，29，2： | 2 |
| 13 | 采用分子动力学模拟方法分析pH对聚多巴胺膜结构和传质特性的影响(英文)显示文摘Detailed atomistic structures are constructed for polydopamine membranes containing different amounts of catechol and quinone groups to investigate the effect of p H value in the membrane casting solution on sorption and diffusion of small gas molecules(water and propylene) in the membranes. Interactions between dopamine oligomers are calculated, and it is found that the interactions decrease from- 2356.52 k J·mol-1in DOP-1 to-1586.69 k J·mol-1in DOP-3 when all of the catechol groups are converted to quinone groups. The mobility of polymer segments and free volume properties of polydopamine membranes are analyzed. The sorption quantities of water and propylene in the membrane are calculated using Grand Canonical Monte Carlo method. The sorption results show that water adsorbed in DOP-1, DOP-2 and DOP-3 are 17.3, 18.6 and 20.0 mg water per gram polymer, respectively, and no propylene molecule can be adsorbed. The diffusion behavior of water molecules in the membrane is investigated by molecular dynamics simulation. The diffusion coefficients of water molecules in DOP-1, DOP-2 and DOP-3 membranes are(1.80 ± 0.52) × 10-11,(3.40 ± 0.64) × 10-11and(4.50 ± 0.92) × 10-11m2·s-1, respectively. The predicted sorption quantities and diffusion coefficients of water and propylene in the membrane present the same trends as those from experimental results. | 潘福生 邢瑞思 姜忠义 | 2014 | Chinese Journal of Chemical Engineering2014，22，10： | 2 |
| 14 | Molecular dynamics simulations of the hydration of poly(vinyl methyl ether):Hydrogen bonds and quasi-hydrogen bonds显示文摘Atomistic detailed hydration structures of poly(vinyl methyl ether)(PVME) have been investigated by molecular dynamics simulations under 300 K at various concentrations. Both radial distribution functions and the distance distributions between donors and acceptors in hydrogen bonds show that the hydrogen bonds between the polymer and water are shorter by 0.005 nm than those between water molecules. The Quasi-hydrogen bonds take only 7.2% of the van der Waals interaction pairs. It was found the hydrogen bonds are not evenly distributed along the polymer chain,and there still exists a significant amount(10%) of ether oxygen atoms that are not hydrogen bonded to water at a concentration as low as 3.3%. This shows that in polymer solutions close contacts occur not only between polymer chains but also between chain segments within the polymer,which leads to inefficient contacts between ether oxygen atoms and water molecules. Variation of the quasi-hydrogen bonds with the concentration is similar to that of hydrogen bonds,but the ratio of the repeat units forming quasi-hydrogen bonds to those forming hydrogen bonds approaches 0.2. A transition was found in the demixing enthalpy at around 30% measured by dynamic testing differential scanning calorimetry(DTDSC) for aqueous solutions of a mono-dispersed low molecular weight PVME,which can be related to the transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27%. The transition of the fractions of hydrogen bonds and quasi-hydrogen bonds at ~27% can be used to explain the demixing enthalpy transition at 30% at a molecular scale. In addition,at the concentration of 86%,each ether oxygen atom bonded with water is assigned 1.56 water molecules on average,and 'free' water molecules emerge at the concentration of around 54%. | WU RongLiang JI Qing KONG Bin YANG XiaoZhen | 2008 | Science China Chemistry2008，51，8： | 2 |
| 15 | Molecular dynamics simulation of chip formation mechanism in single-crystal nickel nanomachining显示文摘Nanometric machining simulations of single-crystal nickel were performed using molecular dynamics.The atomic displacement vector method was applied to study the relationship between defect displacement vectors and the crystal slip system during different deformation stages as well as the displacement trend characteristics of workpiece atoms under different deformations.The arrangement characteristics of atoms in the machining region,relative density of atoms at different machining zones,and proportion of different atoms were investigated in detail.In addition,the atom shunt phenomenon was observed by studying the displacement trend of the atoms adjacent to the machining tool,and a method for determining the location of the shunt point was determined.Moreover,direct evidence of crystal transition caused by temperature was obtained.The effects of machining depth on workpiece damage,surface flatness,and workpiece temperature were investigated.With increasing machining depth,the chip gradually changed from spherical to strip-shaped,the damage depth of workpiece gradually increased,but the atomic arrangement of the machined surface became neater.Simultaneously,the dislocation reaction of subsurface defects was studied,and the rationality of the reaction was analyzed using an energy criterion.Furthermore,the overall temperature of the workpiece increased,but the temperature of the chip part gradually decreased. | ZHU ZongXiao PENG Bin FENG RuiCheng WANG LinJun JIAO Shi DONG Yun | 2019 | Science China(Technological Sciences)2019，62，11： | 2 |
| 16 | Applying high-performance computing in drug discovery and molecular simulation显示文摘In recent decades, high-performance computing(HPC) technologies and supercomputers in China have significantly advanced, resulting in remarkable achievements. Computational drug discovery and design,which is based on HPC and combines pharmaceutical chemistry and computational biology, has become a critical approach in drug research and development and is financially supported by the Chinese government. This approach has yielded a series of new algorithms in drug design, as well as new software and databases. This review mainly focuses on the application of HPC to the fields of drug discovery and molecular simulation at the Chinese Academy of Sciences, including virtual drug screening, molecular dynamics simulation, and protein folding. In addition, the potential future application of HPC in precision medicine is briefly discussed. | Tingting Liu Dong Lu Hao Zhang Mingyue Zheng Huaiyu Yang Yechun Xu Cheng Luo Weiliang Zhu Kunqian Yu Hualiang Jiang | 2016 | National Science Review2016，3，1： | 2 |
| 17 | Molecular dynamics simulations of surfactant adsorption at oil/water interface under shear flow显示文摘Surfactants are extensively used in many chemical products to improve their stability, appearance, texture, and rheology. Precise control of the emulsion droplet size distribution, which depends on the characteristics of the surfactant used, is important for target-oriented product design. A complete understand! ng of the structures and dynamics of emulsion droplets at the reactor level requires coupling of two mesoscale physical constraints, that at the interfacial level, i.e., smaller than a single droplet (Mesoscale- 1), and that at the device level, i.e., larger than a single droplet (Mesoscale-2). In this work, the structures and adsorption kinetics of Mesoscale-1 surfactant molecules were studied via coarse-grained molecular dynamics. A non-equilibrium model that could introduce stable shear flow into the simulation box was used to investigate the interfacial structures at the droplet interface under different shear rates. The configurations of the surfactant molecules and adsorption amounts were compared with those obtained without flow. The adsorption kinetics for different shear rates were compared to determine the effects of hydrodynamic interactions. The dominant mechanisms governing the dynamic structures can thus be summarized as maximization of the adsorption density at the interface and minimization of flow resistance in the bulk phase (water and/or oil molecules). A scheme for coupling between Mesoscale-1 and Mesoscale-2 is proposed. This method is promising for the incorporation of interfacial structure effects into the hydrodynamics at the reactor device level for the manipulation of chemical products. | Ying Ren Qiang Zhang Ning Yang Ji Xu Jialin Liu Ruixin Yang Christian Kunkelmann Eduard Schreiner Christian Holtze Kerstin Miilheims Bernd Sachweh | 2019 | Particuology2019，17，3： | 2 |
| 18 | Methane hydrate formation and dissociation behaviors in montmorillonite显示文摘The methane hydrate formation and the methane hydrate dissociation behaviors in montmorillonite are experimentally studied. Through the analyses of the microstructure characteristic, the study obtains the porous characteristic of montmorillonite. It is indicated that methane hydrate in montmorillonite forms the structure I (si) crystal. Meanwhile, molecular dynamics simulation is carried out to study the processes of the methane hydrate formation and the methane hydrate dissociation in montmorillonite. The microstructure and microscopic properties are analyzed. The methane hydrate formation and methane hydrate dissociation mechanisms in the montmorillonite nanopore and on the montmorillonite surface are expounded. Combining the experimental and simulating analyses, the results indicate the methane hydrate formation and methane hydrate dissociation processes have little influence upon the crystal structure of porous media from either micro- or macro-analysis. It is beneficial to the fundamental researches on the exploitation and security control technologies of natural gas hydrate in deep-sea sediments. | Kefeng Yan Xiaosen Li Zhaoyang Chen Yu Zhang Chungang Xu Zhiming Xia | 2019 | Chinese Journal of Chemical Engineering2019，27，5： | 2 |
| 19 | Extra low friction coefficient caused by the formation of a solid-like layer:A new lubrication mechanism found through molecular simulation of the lubrication of MoS_2 nanoslits显示文摘Monolayer molybdenum disulfide(MoS2) is a novel two-dimensional material that exhibits potential application in lubrication technology. In this work, molecular dynamics was used to investigate the lubrication behaviour of different polar fluid molecules(i.e., water, methanol and decane) confined in monolayer Mo S2 nanoslits. The pore width effect(i.e., 1.2, 1.6 and 2.0 nm) was also evaluated. Results revealed that decane molecules exhibited good lubricating performance compared to the other two kinds of molecules. The friction coefficient followed the order of decane b methanol b water, and decreased evidently as the slit width increased, except for decane. Analysis of the spatial distribution and mobility of different confined fluid molecules showed that a solid-like layer was formed near the slit wall. This phenomenon led to the extra low friction coefficient of confined decane molecules. | Jiahui Li Yudan Zhu Yumeng Zhang Qingwei Gao Wei Zhu Xiaohua Lu Yijun Shi | 2018 | Chinese Journal of Chemical Engineering2018，26，12： | 2 |
| 20 | A study on the bonding structure of CaO-SiO_2 slag by means of molecular dynamics simulation显示文摘The investigation results of the bonding structure of CaO-SiO2 slag by means of molecular dynamics simulation are presented. The characteristics of partial radial distribution function gij (r) are in good agreement with the measurement of X-ray diffraction, and the variation of Qn with different SiO4 tefrahedra following the change of XCaO is consistent with the results of Raman spectroscopy. The partial vibrational density of states FSi(ω) shows that two bands appear in the range of 636-737 cm-1 and 800-1200 cm-1 respectively which are also consistent with Raman spectroscopy. | 徐匡迪 蒋国昌 黄世萍 尤静林 | 1999 | Science China(Technological Sciences)1999，42，1： | 2 |
您所在的机构暂未开通此部分的功能，请联系管理员