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采用分子动力学
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  molecular dynam ics
     The coordination and dynamics of oxygen in xAl2O3·(1-x)(CaO·SiO2) melts were studied with molecular dynamics simula- tion.
     采用分子动力学模拟研究了xAl2O3·(1-x)(CaO·SiO2)系熔体中氧原子的配位及其动力学性质。
短句来源
     A series of constant-temperature molecular dynamics simulations of aqueous NaCl solutions at different salt concentrations, ranging from 0.87 mol/L to 4.1 mol/L, was carried out to investigate the structural and the dynamical properties.
     采用分子动力学(MD)模拟方法对温度为298K,浓度分别为0.87mol/L、2.2mol/L和4.1mol/L的NaCl溶液进行了研究,考察了浓度对溶液微观结构和动态性质的影响。
短句来源
     The local structures in crystalline and molten states of β BaB 2O 4 have been studied by molecular dynamics simulation.
     采用分子动力学模拟方法研究了β-BaB2O4晶态和熔态的结构。
短句来源
     The structure of quenched glass from molten BaB 2O 4 has been studied by molecular dynamics simulation.
     采用分子动力学模拟方法研究了熔融BaB2O4急冷玻璃结构。
短句来源
     In this dissertation, molecular dynamics simulations, quantum mechanical ab initio calculations, together with quantum mechanical/molecular mechanical (QM/MM) method have been used to study the brain imaging agents of 99mTc-N2S2 complexes and HIV-1 integrase inhibitor 1-(5-(2-Chloroindol)-3-yl)-3- hydroxy-3-(2H-tetrazol-5-yl)-propenone (5ClTEP).
     本文采用分子动力学模拟、量子力学从头算以及量子力学-分子力学相结合的多种方法对二胺基二硫醇类化合物 (99mTc-N2S2) 类脑显像配合物以及1-(5-氯吲哚-3-基)-3-羟基-3-(2-氢四唑-5-基) 丙烯酮 (5ClTEP) 类HIV-1整合酶抑制剂进行了综合研究。
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  molecular dynamic s
     The coordination and dynamics of oxygen in xAl2O3·(1-x)(CaO·SiO2) melts were studied with molecular dynamics simula- tion.
     采用分子动力学模拟研究了xAl2O3·(1-x)(CaO·SiO2)系熔体中氧原子的配位及其动力学性质。
短句来源
     A series of constant-temperature molecular dynamics simulations of aqueous NaCl solutions at different salt concentrations, ranging from 0.87 mol/L to 4.1 mol/L, was carried out to investigate the structural and the dynamical properties.
     采用分子动力学(MD)模拟方法对温度为298K,浓度分别为0.87mol/L、2.2mol/L和4.1mol/L的NaCl溶液进行了研究,考察了浓度对溶液微观结构和动态性质的影响。
短句来源
     The local structures in crystalline and molten states of β BaB 2O 4 have been studied by molecular dynamics simulation.
     采用分子动力学模拟方法研究了β-BaB2O4晶态和熔态的结构。
短句来源
     The structure of quenched glass from molten BaB 2O 4 has been studied by molecular dynamics simulation.
     采用分子动力学模拟方法研究了熔融BaB2O4急冷玻璃结构。
短句来源
     In this dissertation, molecular dynamics simulations, quantum mechanical ab initio calculations, together with quantum mechanical/molecular mechanical (QM/MM) method have been used to study the brain imaging agents of 99mTc-N2S2 complexes and HIV-1 integrase inhibitor 1-(5-(2-Chloroindol)-3-yl)-3- hydroxy-3-(2H-tetrazol-5-yl)-propenone (5ClTEP).
     本文采用分子动力学模拟、量子力学从头算以及量子力学-分子力学相结合的多种方法对二胺基二硫醇类化合物 (99mTc-N2S2) 类脑显像配合物以及1-(5-氯吲哚-3-基)-3-羟基-3-(2-氢四唑-5-基) 丙烯酮 (5ClTEP) 类HIV-1整合酶抑制剂进行了综合研究。
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  “采用分子动力学”译为未确定词的双语例句
     Aimed at various surface defects of the material,the micro-scale numerical simulation for dynamic damage under instantaneous impact is conducted.
     针对金属材料的动态损伤现象,采用分子动力学方法对存在微观表面缺陷的材料在瞬态强冲击作用下的损伤情况进行数值模拟.
短句来源
     By the MD method,tensions of three C_(240) isomers,C_(240) nanotube,linear 4C_(60) and peanut-like 4C_(60),were simulated,and,by the PM3 semi-empirical QM method,electronic structures of the three molecules were calculated.
     采用分子动力学方法对C240纳米碳管、线形及花生壳状4C60富勒烯链等三种C240异构分子的拉伸进行了模拟; 使用PM 3半经验量子化学方法对各拉伸C240分子的电子结构进行了计算。
短句来源
     Regarding with Lennard-Jones fluid argon, some microscale thermal phenomena were studied with molecular dynamic simulation in this paper.
     本论文以Lennard-Jones流体氩为研究对象,采用分子动力学模拟方法,研究了在微尺度下的某些热现象。
短句来源
     The alloy-cluster has been simulated with the molecules dynamics method for the different proportion of atoms within certain size. The abnormal effect has been found that the melting-point depend on the proportion of atoms, and the factor has been analyzed for the phenomena.
     采用分子动力学方法模拟了一定尺寸范围内不同原子数比例的金银合金团簇,研究了该团簇的熔点随原子数比例的变化规律,结果表明团簇熔点随原子数比例变化与块体合金熔点随原子比例变化不同,出现异常现象,文章最后对出现这种现象的原因进行了探讨.
短句来源
     This thesis adopted MD approach, in combination to theoretical analysis, to study the thermal conductivity of single-crystal silicon [001] film with diamond structure, in the direction parallel to the film plane (in-plane direction).
     本文采用分子动力学(MD)方法,结合理论分析,研究了金刚石结构的单晶硅[001]纳米薄膜沿膜平面方向(面向)的热导率。
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  molecular dynam ics
Relative intensities of the signals were determined with a Molecular Dynam ics densitometer and ImageQuant software.
      


A model potential of the interaction of a diatomic molecule with a solid surface is used to calculate classical trajactories of the collision of N_2 molecule wlth W(001) surface. Motional trajectories show that molecular and different atomic adsorption can be formed. From these results, an illustrative picture is provided to study the molecular dynamics of adsorption.

根据一种气体—表面相互作用势,采用分子动力学中准经典轨线方法,计算了N_2分子在W(001)表面吸附的运动轨迹。结果给出了吸附过程的几类分子动态特径,为了解吸附的微观过程提供了一种直观的图象。

By use of molecular-dynamics and simulated annealing technique, we have studied the structural properties of Sin cluster at zero and high temperature. The results are in good agreement with ab-initio calculations.

采用分子动力学方法和模拟退火技术,研究了硅原子集团零温和高温下的结构,结果与第一性原理的结果相符合。

Molecular Dynamics method has been used fo simulate the structure andthermodynamics of metal cluSters Cun with Morse type interatomic interaction at various temperatures for n= 13, 33, 55, respectively. The Mackay icosahedral structure has be.n found tohave global minima of potential energy for 13 and 55 atoms clusters with spherical shapes, inspite of the low temperature icosahedral structure is rarely diStorted, probably due to the soft nature of Morse potential, while the equilibrium shapes of Cu33 clusters...

Molecular Dynamics method has been used fo simulate the structure andthermodynamics of metal cluSters Cun with Morse type interatomic interaction at various temperatures for n= 13, 33, 55, respectively. The Mackay icosahedral structure has be.n found tohave global minima of potential energy for 13 and 55 atoms clusters with spherical shapes, inspite of the low temperature icosahedral structure is rarely diStorted, probably due to the soft nature of Morse potential, while the equilibrium shapes of Cu33 clusters are found to be ellipsoidal.Subunits of local fivefold symmetry remain, maily along the direction of major axis. Thesesize-dependent effects of cluster shape are similar to that in spheroidal jellium model of alkali'clusters and Monte Carlo simulation using effective-medium theory. When the clusters are heat ed slowly, quite different evaporation pictures have been found for the clusters with different structures and symmetry. At the low temperature region, atoms in cluster vibrate around localpotential minima and jump between different minima when temperature rises with little distortionin the structure of cluster and keep the original five-fold Symmetry not being broken. Caloric andpotential curves increase monotonicaly. Above the critial temperature (When evaporationbegins), the Cu33 evaporates its atoms one by one, followed by the rearrangment of the residualcluster after evaporating each time; while Cul3 breaks moSt of its bonds at about 1000K higherthan the critical temperature of Cu33 without a one-by -one atom evaporating process. Thisphenomena may be due to the extremely high symmetry and equivalent surface sites oficosahedral Cu13. There are jumps on the caloric and potential curves around the critical tempera-tttre related to this procesS, and the jumps for Cul3 are much higher than Cu33. Simultaneously,the radial diStribution functions (RDF) have been calculated for these clusters at different tem-peratures. The average nearest-neighbor distance r0's have been obtained,from RDF. There is evidence that the nearest--neighbor distance of clusters may be larger than that of the bulk andincreases with decreasing cluster size discontinously, but does not change much with differenttemperatures. Above the critical temperature,most of the short--rang6 other remains for theCuss and the peaks are much broadened, whereas for Cu13, most of the short-range order didappears and the RDF becomes gas--like, which is related to the shell atom packing of the smallclusters.

采用分子动力学方法和Morse相互作用势研究金属团簇Cun的结构和性质,给出不同尺寸团簇的基态结构.当团簇缓慢加热时,具有不同结构和对称性的团簇呈现不同的蒸发过程。从径向分布函数计算出平均最近邻距离随着团簇尺寸的增加而减少.

 
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