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   束缚分子动力学 的翻译结果: 查询用时:0.017秒
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束缚分子动力学
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  binding molecular dynamics
     Based on the tight binding molecular dynamics simulations, the thermodynamic behavior of Na 4 cluster with D 2h symmetry at temperature T =76 K, 112 K, 212 K and 224 K have been studied.
     :在紧束缚分子动力学模型基础上,对具有D2h对称性的Na4团簇在不同温度T=76K、112K、212K和224K下的热力学行为进行了研究。
短句来源
     Tight Binding Molecular Dynamics Simulation: C_(60) Collision with A Graphite (0001) Surface
     紧束缚分子动力学模拟:C_(60)与石墨(0001)面的碰撞
短句来源
     Tight binding molecular dynamics simulations: Si_(10) cluster in collision with a Silicon (111) surface
     Si_(10)团簇与Si(111)面碰撞的紧束缚分子动力学模拟
短句来源
     The Study of the Stable Structure of Silicon Clusters(n=20) from the Perspective of Tight Binding Molecular Dynamics
     紧束缚分子动力学研究硅团簇(n=20)的稳定结构
短句来源
     Recently we have used tight\|binding molecular dynamics and simulated annealing technique to study the structures and energies of silicon clusters containing 2—14 atoms.
     利用紧束缚分子动力学模拟退火方法研究了硅团簇Sin(n=2—14)的结构性质和能量.
短句来源
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  “束缚分子动力学”译为未确定词的双语例句
     Tight-binding Molecular Dynamics Simulations: the Collisions of Si_(60) Clusters with Si(111) Surface
     Si_(60)团簇与Si(111)面碰撞的紧束缚分子动力学模拟
短句来源
     Structure and growth pattern of Si cluster (n=11—32):=a tight-binding molecular dynamics simulation
     硅团簇的结构及生长模式——紧束缚分子动力学:Si_(11)—Si_(32)
短句来源
     Tight-Binding Molecular Dynamics Simulation for C_( 60) 's Rotation
     紧束缚分子动力学模拟C_(60)分子的旋转运动
短句来源
     This thesis reports a study on the collision dynamics of Na clusters by means of distance dependent tight-binding molecular dynamics (DDTB-MD). Cluster is a new form of material state that is between atoms and massive material.
     本论文报导利用距离相关的紧束缚分子动力学模型(distance dependent tight-binding molecular dynamics,简称DDTB—MD)进行的钠原子团簇碰撞动力学研究。
短句来源
     The Tight-binding molecular-dynamics(TBMD) has been used to study the melting behaviour of small silicon clusters Si n(n=5—10).
     利用紧束缚分子动力学方法研究了硅团簇Sin(n =5— 10 )的熔化行为 .
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  相似匹配句对
     Quasi-molecular Dynamics
     准分子动力学
短句来源
     The Dynamics of Molecular Motor
     分子马达动力学
短句来源
     Tight-Binding Molecular Dynamics Simulation for C_( 60) 's Rotation
     紧束缚分子动力学模拟C_(60)分子的旋转运动
短句来源
     10 ?
     分子
短句来源
     Tight-binding molecular-dynamics study of melting behaviour of small silicon clusters
     硅团簇熔化行为的紧束缚分子动力学研究
短句来源
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  binding molecular dynamics
From distance dependent tight-binding molecular dynamics simulations, we systematically study the Nan+Nan collision dynamics around the first two closed shells (n=8 and 20).
      
Structural and vibrational properties of C36 and its oligomers (C36) M = 2, 3, 4 by tight-binding molecular dynamics
      
A minimal parameter tight binding molecular dynamics scheme is used to study Cun clusters with $n\le24$.
      
The present results indicate that tight-binding molecular dynamics scheme can be relied on to provide a useful semiempirical scheme in modeling interactions in metallic systems.
      
The generalized tight‐binding molecular dynamics (TBMD) method is used to study the atomistic and mechanical properties of the nanoscale materials and the calculated properties are compared with those of the corresponding bulk materials.
      
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The ration of threehold sp ̄2 to fourfold sp ̄3sites and the existence of sp carbonchain in a-Cat some lower density are still subject to controversy. Two well-established theoreti-cal calculations(with Car-Parrinello and Tight-binding molecular dynamics methods)give differ-ent conclusions concerning the existence of carbpon chain in a-C for density around 2 g/cm ̄3.Inorder to resolve the controversies between two theories,we ernploy the norm-conserving non-lo-cal pseudopotential plane wave method to study the...

The ration of threehold sp ̄2 to fourfold sp ̄3sites and the existence of sp carbonchain in a-Cat some lower density are still subject to controversy. Two well-established theoreti-cal calculations(with Car-Parrinello and Tight-binding molecular dynamics methods)give differ-ent conclusions concerning the existence of carbpon chain in a-C for density around 2 g/cm ̄3.Inorder to resolve the controversies between two theories,we ernploy the norm-conserving non-lo-cal pseudopotential plane wave method to study the cohexive energies and bond lengths of 1-D spcarbon chain,2-D sp ̄2 graphite and 3-S sp ̄3 diamond structures as a function of the plane wavenumbers in the basis set.Our calculations support the result that sp chain sites should exist in theamorphous carbon for density around 2 g/cm ̄3

对非晶碳的结构在某此低密度下是否有二度配位(sp.链状结构)的存在目前仍然存在争议,在用两种都相当精确的理论方法(Car-Parrinello和紧束缚的分子动力学方法)研究密度约为2g/cm ̄3的非晶碳结构时,对是否有碳链的存在给出完全不同的结论,本文利用第一原理的自治赝势平面波方法,计算了一维sp碳链,二维sP ̄2石墨和三维sp ̄3金刚石结构的结合能、键长等性质随平面波数目的变化,澄清了两个理论结果的矛盾,支持了非晶碳在密度约为2g/cm ̄3时应有碳链存在的结论.

Based on the tight binding molecular dynamics simulations, the thermodynamic behavior of Na 4 cluster with D 2h symmetry at temperature T =76 K, 112 K, 212 K and 224 K have been studied. By using the technique of phase space rconstruction, the distribution of the largest local Lyapunov exponent is evaluated at different values of temperature. From the changes of the distribution of the largest local Lyapunov exponent at T =76 K, 112 Kand T =212 K, 224 K, the appearance of the pseudo rotation...

Based on the tight binding molecular dynamics simulations, the thermodynamic behavior of Na 4 cluster with D 2h symmetry at temperature T =76 K, 112 K, 212 K and 224 K have been studied. By using the technique of phase space rconstruction, the distribution of the largest local Lyapunov exponent is evaluated at different values of temperature. From the changes of the distribution of the largest local Lyapunov exponent at T =76 K, 112 Kand T =212 K, 224 K, the appearance of the pseudo rotation is concluded and the corresponding phenomenon of chaos is analyzed.

:在紧束缚分子动力学模型基础上,对具有D2h对称性的Na4团簇在不同温度T=76K、112K、212K和224K下的热力学行为进行了研究。根据局域Lyapunov指数分布的变化,对由温度T=76K、112K向温度T=212K、224K的变化中会出现的赝转动所表现的混沌现象进行了分析

Recently we have used tight\|binding molecular dynamics and simulated annealing technique to study the structures and energies of silicon clusters containing 2—14 atoms.Excellent agreement is obtained with the results of recent all\|electron calculations for Si\-2—Si 10 Further Si\|cluster research which gives the significant prediction has been made.From the energy point of view,clusters containing four,six,seven,ten,twelve and fourteen atoms have been found to be more stable than their neighbors.We have...

Recently we have used tight\|binding molecular dynamics and simulated annealing technique to study the structures and energies of silicon clusters containing 2—14 atoms.Excellent agreement is obtained with the results of recent all\|electron calculations for Si\-2—Si 10 Further Si\|cluster research which gives the significant prediction has been made.From the energy point of view,clusters containing four,six,seven,ten,twelve and fourteen atoms have been found to be more stable than their neighbors.We have also calculated the smallest energy necessary to fragment the clusters into smaller pieces.The results indicate that fragmentation of the larger Si\- n clusters predomininantly yield one or two “magic number” clusters.

利用紧束缚分子动力学模拟退火方法研究了硅团簇Sin(n=2—14)的结构性质和能量.通过与前人工作结果(Si2—Si10)的比较,发现本理论方法的结果相当准确地再现了从头计算的结论.对较大的硅团簇所作的计算给出了有意义的结构预测.从能量观点出发,计算结果表明原子数分别为4,6,7,10,12和14的硅团簇较为稳定.还进一步研究了硅团簇的碎片行为,理论计算的结果表明较大的硅团簇的稳定碎片产物通常包括一个或两个“幻数”团簇

 
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