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Study on improving properties of welded joints of 400 MPa ultra fine grained steel by mechanical surface hardening
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作者 赵洪运 韩飞 +1 位作者 夏龙 刘雪云 《China Welding》 EI CAS 2006年第1期34-38,共5页
The welded joints of 400 MPa ultra fine grained steel in manual arc welding were treated by mechanical surface hardening. Microstructure and mechanical properties of the treated joints were compared with those of the ... The welded joints of 400 MPa ultra fine grained steel in manual arc welding were treated by mechanical surface hardening. Microstructure and mechanical properties of the treated joints were compared with those of the untreated joints, based on which, primary study on the process and principle of mechanical surface hardening was carried out. The results shows that: Grain size of HAZ increases greatly and mechanical properties of welded joint decrease obviously compared with those of base martial, but grain size in the surface layer of HAZ can be refined (the grain size is about 100 nm or so) and mechanical properties of welded joints can be improved greatly by mechanical surface hardening. 展开更多
关键词 mechanical surface hardening welded joint ultra fine grained steel
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Nickel-based superalloy architectures with surface mechanical attrition treatment: Compressive properties and collapse behaviour
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作者 Lizi Cheng Xiaofeng Zhang +7 位作者 Jiacheng Xu Temitope Olumide Olugbade Gan Li Dongdong Dong Fucong Lyu Haojie Kong Mengke Huo Jian Lu 《Nano Materials Science》 EI CAS CSCD 2024年第5期587-595,共9页
Surface modifications can introduce natural gradients or structural hierarchy into human-made microlattices,making them simultaneously strong and tough.Herein,we describe our investigations of the mechanical propertie... Surface modifications can introduce natural gradients or structural hierarchy into human-made microlattices,making them simultaneously strong and tough.Herein,we describe our investigations of the mechanical properties and the underlying mechanisms of additively manufactured nickel–chromium superalloy(IN625)microlattices after surface mechanical attrition treatment(SMAT).Our results demonstrated that SMAT increased the yielding strength of these microlattices by more than 64.71%and also triggered a transition in their mechanical behaviour.Two primary failure modes were distinguished:weak global deformation,and layer-by-layer collapse,with the latter enhanced by SMAT.The significantly improved mechanical performance was attributable to the ultrafine and hard graded-nanograin layer induced by SMAT,which effectively leveraged the material and structural effects.These results were further validated by finite element analysis.This work provides insight into collapse behaviour and should facilitate the design of ultralight yet buckling-resistant cellular materials. 展开更多
关键词 Architected materials Selective laser melting surface mechanical attrition treatment Structural analysis Ductile alloy
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Characterization and Properties of Nanostructured Surface Layer in a Low Carbon Steel Subjected to Surface Mechanical Attrition 被引量:20
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作者 XingpingYONG GangLIU 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2003年第1期1-4,共4页
关键词 Low carbon steel surface mechanical attrition surface nanocrystallization MICROSTRUCTURE HARDNESS
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Improved Fatigue Behavior of Pipeline Steel Welded Joint by Surface Mechanical Attrition Treatment(SMAT) 被引量:1
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作者 Yu Wang Min Huang +2 位作者 Lei Zhou Zhixin Cong Huilin Gao 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2009年第4期513-515,共3页
A pipeline steel X80 with welded joint was subjected to surface mechanical attrition treatment (SMAT). After SMAT, a nanostructure surface layer with an average grain size of about 10 nm was formed in the treated sa... A pipeline steel X80 with welded joint was subjected to surface mechanical attrition treatment (SMAT). After SMAT, a nanostructure surface layer with an average grain size of about 10 nm was formed in the treated sample, and the fatigue limit of the welded joint was elevated by about 13% relative to the untreated joints. In the low and the high amplitude stress regimes, both fatigue strength and fatigue life were enhanced. Formation of the nanostructured surface layer played more important role in the enhanced fatigue behavior than that of residual stress induced by the SMAT. 展开更多
关键词 surface mechanical attrition treatment (SMAT) Pipeline steel X80 Welded joint surface nanocrystallization Fatigue behavior
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Study on the friction and wear properties of the surface nanocrystallized 1.0C-1.5Cr steel induced by the surface mechanical attrition treatment 被引量:1
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作者 ZHANG Junbao1),WANG Aixiang1,2)and ZHANG Yujun1)1)Advanced Technology Division,Research Institute,Baoshan Iron & Steel Co.,Ltd.,Shanghai 201900,China2)School of Materials Science & Engineering,Shanghai Jiao Tong University,Shanghai 200030,China 《Baosteel Technical Research》 CAS 2010年第4期17-21,共5页
Nano-structured layers are fabricated on the surface of 1.0C-1.5Cr steel by using the surface mechanical attrition treatment(SMAT)technology,and the microstructures of the surface nano-crystallization layers are chara... Nano-structured layers are fabricated on the surface of 1.0C-1.5Cr steel by using the surface mechanical attrition treatment(SMAT)technology,and the microstructures of the surface nano-crystallization layers are characterized by means of X-ray diffraction(XRD)and transmission electron microscopy(TEM).The friction and wear properties are also investigated by a UMT-2 friction and wear tester.Experimental research has indicated that the average diameter of nanocrystalline grains in the surface layer after being treated for 15 min is in the range of 10-20 nm,and ferrite and cementite grains can not be identified by their morphologies.The wear-resistance of the specimen treated for 15 min has been doubled,compared with that of the matrix due to the grain refinement to a nano-sized scale.The lowest friction coefficient is 0.27,which is for the specimen treated for 30 min,resulting from the dissolution of the cementite phase and the formation of a relative homogenous structure.The SMAT technique for enhancing the wear-resistance of the 1.0C-1.5Cr steel has an optimum processing time,which is in the range of 15-30 min.The dominant wear mechanism of the specimen treated for 15 min changes from adhesive wear into particle wear. 展开更多
关键词 1.0C-1.5Cr steels surface mechanical attrition treatment surface nanocrystallization friction and wear
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Enhanced initial biodegradation resistance of the biomedical Mg-Cu alloy by surface nanomodification
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作者 Wen Zhang Ming-Chun Zhao +5 位作者 Zhenbo Wang Lili Tan Yingwei Qi Deng-Feng Yin Ke Yang Andrej Atrens 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2023年第8期2776-2788,共13页
Mg-Cu alloys are promising antibacterial implant materials.However,their clinical applications have been impeded by their high initial biodegradation rate,which can be alleviated using nanotechnology by for example su... Mg-Cu alloys are promising antibacterial implant materials.However,their clinical applications have been impeded by their high initial biodegradation rate,which can be alleviated using nanotechnology by for example surface nanomodification to obtain a gradient nanostructured surface layer.The present work(i)produced a gradient nanostructured surface layer with a∼500µm thickness on a Mg-0.2 Cu alloy by a surface mechanical grinding treatment(SMGT),and(ii)studied the biodegradation behavior in Hank's solution.The initial biodegradation rate of the SMGTed samples was significantly lower than that of the unSMGTed original counterparts,which was attributed to the surface nanocrystallization,and the fragmentation and re-dissolution of Mg_(2)Cu particles in the surface of the SMGTed Mg-0.2 Cu alloy.Furthermore,the SMGTed Mg-0.2 Cu alloy had good antibacterial efficacy.This work creatively used SMGT technology to produce a high-performance Mg alloy implant material. 展开更多
关键词 Mg-Cu alloy Gradient nanostructure BIODEGRADATION surface mechanical grinding treatment
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Deformation and fracture behavior of commercially pure titanium with gradient nano-to-micron-grained surface layer 被引量:3
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作者 尹雁飞 徐巍 +2 位作者 孙巧艳 肖林 孙军 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2015年第3期738-747,共10页
Titanium with gradient nano-to-micron scale grains from surface to matrix was fabricated by surface mechanical grinding treatment(SMGT) at room temperature.The SMGT-treated titanium shows higher strength than that of ... Titanium with gradient nano-to-micron scale grains from surface to matrix was fabricated by surface mechanical grinding treatment(SMGT) at room temperature.The SMGT-treated titanium shows higher strength than that of as-received one,but moderate ductility between those of ultra-fine grained(UFG) and coarse-grained titanium.Tensile stress-strain curves of SMGT-treated titanium show double strain hardening regimes.The strain hardening rate(dσ/dε) decreases with increasing strain in tensile deformation.The high strain hardening rate at initial yielding is attributed to nano-to-micron-grained surface layer.The low strain hardening rate at large plastic strain regime primarily results from coarse-grained matrix.The SMGT-treated titanium shows a ductile fracture mode with a large number of dimples.The small size of dimples in the treated surface layer is due to the combination of the high strength and strain hardening exponent.The difference between dimple size in nano-to-micron-grained surface layer and coarse-grained matrix is discussed in terms of plastic zone size at the tip of crack in the SMGT-treated titanium. 展开更多
关键词 surface mechanical grinding treatment commercially pure titanium gradient nano-to-micron grain strain hardening DIMPLE
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Improvement of Surface Mechanical and Tribological Characteristics of L-PBF Processed Commercially Pure Titanium through Ultrasonic Impact Treatment
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作者 Iman Ansarian Reza Taghiabadi +3 位作者 Saeid Amini Mohammad Hossein Mosallanejad Luca Iuliano Abdollah Saboori 《Acta Metallurgica Sinica(English Letters)》 SCIE EI CAS CSCD 2024年第6期1034-1046,共13页
Multi-pass ultrasonic impact treatment(UIT)was applied to modify the microstructure and improve the mechanical and tribological characteristics at the near-surface region of commercially pure Ti(CP-Ti)specimens produc... Multi-pass ultrasonic impact treatment(UIT)was applied to modify the microstructure and improve the mechanical and tribological characteristics at the near-surface region of commercially pure Ti(CP-Ti)specimens produced by the laser powder bed fusion(L-PBF)method.UIT considerably refined the L-PBF process-related acicular martensites(α′-M)and produced a well-homogenized and dense surface microstructure,where the porosity content of 1-,3-,and 5-pass UITed samples was reduced by 43,60,and 67%,respectively.The UITed samples showed an enhancement in their near-surface mechanical properties up to a depth of about 300μm.The nanoindentation results for the 3-pass UITed sample revealed an increase of about 53,45,and 220%in its nanohardness,H/E_(r),and H_(3)/E_(r)^(2)indices,respectively.The stylus profilometry results showed that performing the UIT removed the L-PBF-related features/defects and offered a smooth surface.The roughness average(R_(a))and the skewness(R_(sk))of the 3-pass UITed sample were found to be lower than those of the L-PBFed sample by 95 and 223%,respectively.Applying the UIT also enhanced the material ratio,where the maximum load-bearing capacity(~100%)in as-L-PBFed(as-built)and 3-pass UITed samples was obtained at 60-and 10-µm depths,respectively.The tribological investigations showed that applying the UIT resulted in a significant reduction of wear rate and average coefficient of friction(COF)of CP-Ti.For instance,under the normal pressures of 0.05 and 0.2 MPa,the wear rate and COF of the 3-pass UITed sample were lower than those of the L-PBFed sample by 65 and 58%,and 20 and 17%,respectively. 展开更多
关键词 Laser powder bed fusion Ultrasonic impact treatment Commercially pure Ti(CP-Ti) surface mechanical properties Tribological properties
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Limit analysis of supporting pressure in tunnels with regard to surface settlement 被引量:10
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作者 杨小礼 覃长兵 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第1期303-309,共7页
The proliferation of Hoek-Brown nonlinear failure criterion and upper bound theorem makes it possible to evaluate the stability of circular tunnels with an original curved collapsing mechanism. The arch effect of shal... The proliferation of Hoek-Brown nonlinear failure criterion and upper bound theorem makes it possible to evaluate the stability of circular tunnels with an original curved collapsing mechanism. The arch effect of shallow circle tunnel is not taken into consideration so that the mechanical characteristics can be easily described. Based on the mechanism, the upper bound solution of supporting pressure of tunnels under the condition of surface settlements and overloads on the ground surface is derived. The objective function is formed from virtual work equations under the variational principle, and solutions are presented by the optimum theory. Comparisons with previous works are made. The numerical results of the present method show great agreement with those of existing ones. With regard to the surface settlement and overloads, the influence of different rock parameters on the collapsing shape is analyzed. 展开更多
关键词 circular tunnel Hoek-Brown criterion collapse mechanism surface settlement
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Influence of Surface Nano-structured Treatment on Pack Boriding of H13 Steel 被引量:2
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作者 Lingyun XU Xiaochun WU Hongbin WANG 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2007年第4期525-528,共4页
In order to lower the boriding temperature of hot work steel H13, method of surface mechanical attrition treatment (SMAT), which can make the grain size of the surface reach nano-scale, was used before pack boriding... In order to lower the boriding temperature of hot work steel H13, method of surface mechanical attrition treatment (SMAT), which can make the grain size of the surface reach nano-scale, was used before pack boriding. The growth of the boride layer was studied in a function of boriding temperature and time. By TEM (transmission electron microscopy), SEM (scanning electron microscopy), XRD (x-ray diffraction) and microhardness tests, the grain size, thermal stability of the nano-structured (NS) surface and the thickness,appearance, phases of the surface boride layer were studied. Kinetic of boriding was compared between untreated samples and treated samples. Results showed that after SMAT, the boride layer was thicker and the hardness gradient was smoother. Furthermore, after boriding at a low temperature of 700℃ for 8 h, a boride layer of about 5 μm formed on the NS surface. This layer was toothlike and wedged into the substrate, which made the surface layer combine well with the substrate. The phase of the boride layer was Fe2B. Research on boriding kinetics indicated that the activation energy was decreased for the treated samples. 展开更多
关键词 BORIDING surface mechanical attrition treatment (SMAT) H13 steel Boriding kinetic
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Sound Scattering From Rough Bubbly Ocean Surface Based on Modified Sea Surface Acoustic Simulator and Consideration of Various Incident Angles and Sub-surface Bubbles' Radii 被引量:1
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作者 Alireza Bolghasi Parviz Ghadimi Mohammad A. Feizi Chekab 《Journal of Marine Science and Application》 CSCD 2016年第3期275-287,共13页
The aim of the present study is to improve the capabilities and precision of a recently introduced Sea Surface Acoustic Simulator(SSAS) developed based on optimization of the Helmholtz–Kirchhoff–Fresnel(HKF) method.... The aim of the present study is to improve the capabilities and precision of a recently introduced Sea Surface Acoustic Simulator(SSAS) developed based on optimization of the Helmholtz–Kirchhoff–Fresnel(HKF) method. The improved acoustic simulator, hereby known as the Modified SSAS(MSSAS), is capable of determining sound scattering from the sea surface and includes an extended Hall–Novarini model and optimized HKF method. The extended Hall–Novarini model is used for considering the effects of sub-surface bubbles over a wider range of radii of sub-surface bubbles compared to the previous SSAS version. Furthermore, MSSAS has the capability of making a three-dimensional simulation of scattered sound from the rough bubbly sea surface with less error than that of the Critical Sea Tests(CST) experiments. Also, it presents scattered pressure levels from the rough bubbly sea surface based on various incident angles of sound. Wind speed, frequency, incident angle, and pressure level of the sound source are considered as input data, and scattered pressure levels and scattering coefficients are provided. Finally, different parametric studies were conducted on wind speeds, frequencies, and incident angles to indicate that MSSAS is quite capable of simulating sound scattering from the rough bubbly sea surface, according to the scattering mechanisms determined by Ogden and Erskine. Therefore, it is concluded that MSSAS is valid for both scattering mechanisms and the transition region between them that are defined by Ogden and Erskine. 展开更多
关键词 Modified SSAS method scattering strength rough bubbly sea surface wind speed sub-surface bubble plume surface scattering mechanisms
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PRINCIPLE AND TRANSMISSION TECHNOLOGY OF BERTRAND CONJUGATE SURFACES 被引量:2
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作者 DUAN Zhenyun CHEN Houjun LIU Jian 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2006年第4期600-604,共5页
Bertrand surface is presented by abstracting and subliming the common characteristic of the usual surfaces including rotational surfaces, developable surfaces, normal circular-arc surfaces, etc. Basic characteristic o... Bertrand surface is presented by abstracting and subliming the common characteristic of the usual surfaces including rotational surfaces, developable surfaces, normal circular-arc surfaces, etc. Basic characteristic of Bertrand surface is that normals along generator are coplanar. Bertrand conjugate principle is studied and its basic characteristic is that the instantaneous contact line between a pair of Bertrand conjugate surfaces is generator. Bertrand conjugate can be divided into three kinds of typical conjugation forms in terms of the generators that are general plane curve, circular-arc and straight line. Basic conjugate condition is given respectively, and structure condition, which reflects transmission forms and directrix characteristic of this kind of.conjugation, is researched. As typical engineering application of Bertrand conjugate surface principle, transmission technology of loxodromic-type normal circular-arc bevel gear is studied. 展开更多
关键词 Bertrand surface Conjugate surface principle mechanical transmission
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Effect of MgO and SiO_2 on surface tension of fluoride containing slag 被引量:2
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作者 董艳伍 姜周华 +2 位作者 曹玉龙 张洪奎 沈海军 《Journal of Central South University》 SCIE EI CAS 2014年第11期4104-4108,共5页
Surface tensions of slag addition Mg O and Si O2 based on conventional 70%CaF 2-30%Al2O3 and 60%Ca F2-20%Ca O-20%Al2O3(mass fraction) at 1300 °C, 1400 °C and 1500 °C were investigated. Influence mechani... Surface tensions of slag addition Mg O and Si O2 based on conventional 70%CaF 2-30%Al2O3 and 60%Ca F2-20%Ca O-20%Al2O3(mass fraction) at 1300 °C, 1400 °C and 1500 °C were investigated. Influence mechanism of Mg O and Si O2 on slag surface tension was also analyzed. Results indicate that surface tension decreases with the increase of Mg O content in the case of the Mg O content(mass fraction) less than 8%, however, when Mg O content(mass fraction) is from 8% to 30%, surface tension increases with the increase of Mg O content. When Si O2 content(mass fraction) is from 2% to 8%, surface tension decreases with the increase of Si O2 content. Additionally, the relationship between surface tension and optical basicity is a monotonically increasing linear function. Research findings can provide important reference for slag design and the study of slag-metal interfacial tension. 展开更多
关键词 electroslag metallurgy fluoride containing slag surface tension influence mechanism
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THE MECHANISM OF SURFACE METALLIZATION OF POLYVINYL ALCOHOL COMPLEX METAL CHELATE FILMS
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作者 Ding Sheng YU Shi Zhi CHEN Shu Ke JIAO 《Chinese Chemical Letters》 SCIE CAS CSCD 1993年第9期831-832,共2页
A novel method for preparing metalllzed film has been studied.The reduction process and properties of the poly(vinyl alcohol)(PVA)were probed by several analytic means.According to the etudies,a mechanism for the poly... A novel method for preparing metalllzed film has been studied.The reduction process and properties of the poly(vinyl alcohol)(PVA)were probed by several analytic means.According to the etudies,a mechanism for the polymer surface reduction metallization was proposed and proved. 展开更多
关键词 CU CI THE MECHANISM OF surface METALLIZATION OF POLYVINYL ALCOHOL COMPLEX METAL CHELATE FILMS PVA
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A multi-scale grained microstructure of the surface nanocrystallized 304 stainless steel sheets after warm-rolling
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作者 CHEN Aiying1)and ZHANG Junbao2)1)Shanghai Institute of Technology,Shanghai 200235,China2)Advanced Technology Division,Research Institute,Baoshan Iron & Steel Co.,Ltd.,Shanghai 201900,China 《Baosteel Technical Research》 CAS 2010年第4期13-16,共4页
An ultrafine grained microstructure was obtained for 304 stainless steel(304SS)sheets by using surface nanocrystallization and warm-rolling.The microstructure and mechanical properties were determined by X-ray diffrac... An ultrafine grained microstructure was obtained for 304 stainless steel(304SS)sheets by using surface nanocrystallization and warm-rolling.The microstructure and mechanical properties were determined by X-ray diffraction(XRD),transmission electron microscope(TEM)and a test on microhardness.Experimental results were shown that the microstructure was featured by a continuous distribution from the nanocrystalline on the surface to micro-grains in the center,in which the volume fraction of the micro-sized grains is about 40% in the surface layer.This multi-scale grained microstructure was composed of austenite and martensite phases with a gradient increasing volume fraction of austenite from the surface to the centre.The microhardness of the resultant steel was higher than 150% of that as received,due to the refined grains and strain-induced martensitic transformation.The hardness distribution was consistent with the microstructural variation,suggesting a good combination of high strength and improved ductility. 展开更多
关键词 multi-scale grained microstructure surface mechanical attrition treatment warm-rolling 304 stainless steel mechanical property
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Study on the Effect of Surface Modification on the Properties of Bentonite Greases
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作者 Shi Chengfei Guo Xiaochuan +1 位作者 Jiang Mingjun He Yan 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2016年第4期99-109,共11页
In order to investigate the influening factors of organic modification procedure and find out connections between organic modification and the properties of bentonite greases, organic montmorillonite(OMMT) thickeners ... In order to investigate the influening factors of organic modification procedure and find out connections between organic modification and the properties of bentonite greases, organic montmorillonite(OMMT) thickeners with different surfactant dosages and constituents were synthesized through intercalation reaction between sodium montmorillonite(NaM MT) and quaternary ammonium surfactants in aqueous solvents. The lubricating greases were prepared with the resulting organoclays, while the penetration and oil separation of lubricating greases were evaluated, respectively. The surface modification process of montmorillonite(MMT) was analyzed and the thickening mechanism of OMMT was discussed in this study. The experimental results showed that, with an increasing amount of surfactant, the basal spacing between the clay platelets was increasing and the structure of modifier molecules layer in the interlayer was changing from lateral bilayer to paraffin-type bilayer. The optimal properties of lubricating greases were achieved, when the structure of surfactant molecules loaded in the interlayer was the paraffin-type monolayer, which meant that the dosage of modifier was equal to 120—140 mmol/(100g). Meanwhile, it was found that the thickening performance, colloid stability, anti-wear and friction-reducing performance of lubricating greases were improved, when the surfactants were mixed with octadecyl trimethyl ammonium chloride(OTAC) and hexadecyl trimethyl ammonium chloride(HTAC). And the optimum mole ratio of two surfactants is was 1:1. 展开更多
关键词 organic montmorillonite surface modification thickening mechanism bentonite greases
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Observation of selective surface element substitution in FeTe_(0.5)Se_(0.5) superconductor thin film exposed to ambient air by synchrotron radiation spectroscopy
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作者 张念 刘晨 +7 位作者 赵佳丽 雷涛 王嘉鸥 钱海杰 吴蕊 颜雷 郭海中 奎热西 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第9期540-545,共6页
A systematic investigation of oxidation on a superconductive Fe Te_(0.5)Se_(0.5)thin film,which was grown on Nb-doped SrTiO_3(001) by pulsed laser deposition,has been carried out.The sample was exposed to ambien... A systematic investigation of oxidation on a superconductive Fe Te_(0.5)Se_(0.5)thin film,which was grown on Nb-doped SrTiO_3(001) by pulsed laser deposition,has been carried out.The sample was exposed to ambient air for one month for oxidation.Macroscopically,the exposed specimen lost its superconductivity due to oxidation.The specimen was subjected to in situ synchrotron radiation photoelectron spectroscopy(PES) and x-ray absorption spectroscopy(XAS) measurements following cycles of annealing and argon ion etching treatments to unravel what happened in the electronic structure and composition after exposure to air.By the spectroscopic measurements,we found that the as-grown FeTe_(0.5)Se_(0.5)superconductive thin film experienced an element selective substitution reaction.The oxidation preferentially proceeds through pumping out the Te and forming Fe–O bonds by O substitution of Te.In addition,our results certify that in situ vacuum annealing and low-energy argon ion etching methods combined with spectroscopy are suitable for depth element and valence analysis of layered structure superconductor materials. 展开更多
关键词 11 iron-based superconductor oxidation mechanism in ambient air selective surface element substitution synchrotron radiation spectroscopy
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Exploring unbinding mechanism of drugs from SERT via molecular dynamics simulation and its implication in antidepressants
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作者 谭新官 刘雪峰 +2 位作者 庞铭慧 王雨晴 赵蕴杰 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第8期510-519,共10页
The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate... The human serotonin transporter(SERT)terminates neurotransmission by removing serotonin from the synaptic cleft,which is an essential process that plays an important role in depression.In addition to natural substrate serotonin,SERT is also the target of the abused drug cocaine and,clinically used antidepressants,escitalopram,and paroxetine.To date,few studies have attempted to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of SERT.In this article,the conserved property of the orthosteric and allosteric sites(S1 and S2)of SERT was revealed by combining the high resolutions of x-ray crystal structures and molecular dynamics(MD)simulations.The residues Tyr95 and Ser438 located within the S1 site,and Arg104 located within the S2 site in SERT illustrate conserved interactions(hydrogen bonds and hydrophobic interactions),as responses to selective serotonin reuptake inhibitors.Van der Waals interactions were keys to designing effective drugs inhibiting SERT and further,electrostatic interactions highlighted escitalopram as a potent antidepressant.We found that cocaine,escitalopram,and paroxetine,whether the S1 site or the S2 site,were more competitive.According to this potential of mean force(PMF)simulations,the new insights reveal the principles of competitive inhibitors that lengths of trails from central SERT to an opening were~18A for serotonin and~22 A for the above-mentioned three drugs.Furthermore,the distance between the natural substrate serotonin and cocaine(or escitalopram)at the allosteric site was~3A.Thus,it can be inferred that the potent antidepressants tended to bind at deeper positions of the S1 or the S2 site of SERT in comparison to the substrate.Continuing exploring the processes of unbinding four ligands against the two target pockets of SERT,this study observed a broad pathway in which serotonin,cocaine,escitalopram(at the S1 site),and paroxetine all were pulled out to an opening between MT1b and MT6a,which may be helpful to understand the dissociation mechanism of antidepressants. 展开更多
关键词 human serotonin transporter(SERT) comprehensive molecular dynamics(MD)simulation drug design molecular mechanics/generalized Born surface area(MM/GBSA)method
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Density Functional Theory Study of Mechanism of Cycloaddition Reaction Between Dimethyl-Silylene Carbene and Acetone
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作者 卢秀慧 向萍萍 +2 位作者 时乐义 韩军锋 廉贞霞 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2010年第2期169-174,I0001,共7页
The mechanism of the cycloaddition reaction between singlet dimethyl-silylene carbene and acetone has been investigated with density functional theory, From the potential energy profile, it can be predicted that the r... The mechanism of the cycloaddition reaction between singlet dimethyl-silylene carbene and acetone has been investigated with density functional theory, From the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction pathways. The presented rule of this reaction: the [2+2] cycloaddition effect between the πorbital of dimethyl-silylene carbene and the π orbital of π-bonded compounds leads to the formation of a twisty four-membered ring intermediate and a planar four-membered ring product; The unsaturated property of C atom from carbene in the planar four-membered ring product,resulting in the generation of CH3-transfer product and silicic bis-heterocyclic compound. 展开更多
关键词 Dimethyl-silylene carbene Reaction mechanism Potential energy surface
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Effect of Surface Mechanical Attrition Treatment on Corrosion Behavior of 316 Stainless Steel 被引量:26
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作者 HAO Yun-wei DENG Bo ZHONG Cheng JIANG Yi-ming LI Jin 《Journal of Iron and Steel Research International》 SCIE EI CAS CSCD 2009年第2期68-72,共5页
The nanocrystalline microstructure of the surface of 316 stainless steel (316SS) induced by surface mechanical attrition treatment (SMAT) was determined by X-ray diffraction (XRD) and scanning electron microsco... The nanocrystalline microstructure of the surface of 316 stainless steel (316SS) induced by surface mechanical attrition treatment (SMAT) was determined by X-ray diffraction (XRD) and scanning electron microscopy (SEM). The technique of hydrogen embrittlement was first used to obtain the information of the brittleness cleavage plane. The effects of SMAT and the following annealing process on the corrosion behavior of 316SS were investiga- ted by potentiodynamic polarization curves and potentiostatic critical pitting temperature measurements. The results demonstrated that the nanoerystalline layer with an average grain size of 19 nm was produced. However, there were lots of cracks on the surface, which led to the degradation in the corrosion resistance of 316SS after SMAT. Never- theless, after annealing treatment, the corrosion resistance of the nanocrystalline surface had been improved greatly. The higher the annealing temperature, the better was the corrosion resistance. 展开更多
关键词 surface mechanical attrition treatment NANOCRYSTALLINE CORROSION heat treatment
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