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   运用分子动力学 的翻译结果: 查询用时:0.328秒
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运用分子动力学
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  molecular dynam ics
     Molecular dynamics (MD) has been performed to simulate the static mechanical properties of TATB and composite materials (TATB/PVDF, TATB/PCTFE, TATB/F2311 and TATB/F2314) by three designed models, i. e. adsording coat, penetrating addition and cleaving surface.
     运用分子动力学(MD)方法,设计“吸附包覆”、“渗透添加”和“切割分面”三种模型,模拟计算了TATB与含氟聚合物(PVDF,PCTFE,F2311和F2314)二组分复合材料的力学性能。
     The nanostructures and mechanical properties of nanocrystalline Ni with average grain size ranging from 2.09 nm to 5.23 nm were simulated with analytic embedded-atom method(AEAM) and Molecular Dynamics(MD).
     运用分子动力学技术,结合分析型嵌入原子方法(AEAM)模拟计算了平均晶粒尺寸为2.09~5.23nm的纳米多晶Ni的微观结构和力学性能。
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     1. Molecular dynamics (MD) method using COMPASS force field and elastic mechanics fundamental principles have been employed to simulate and investigate the mechanical properties of pure HMX crystal, TATB crystal and their PBXs, i.e. HMX and TATB blended with a series of fluorine-containing polymers (PVDF, PCTFE, F2311, F2314).
     1、运用分子动力学(MD)方法和COMPASS力场,依据弹性力学基本原理,模拟研究了纯HMX晶体和TATB晶体及其与系列氟聚物(聚偏二氟乙烯,聚三氟氯乙烯,F2311,F2314)构成PBX的力学性能,发现添加少量粘结剂确能有效地改善其力学性能。
短句来源
     Molecular structure and position in the interlayers of lithium-, sodium-, and potassium- montmorillonite with 32, 64 and 96 water molecules were investigated by molecular dynamics simulation.
     运用分子动力学(moleculardynamics,MD)方法分别研究了含有32,64和96个水分子的Li-,Na-,K-蒙脱石层间阳离子与水分子的位置和结构.
短句来源
     The low-temperature displacement cascades in α-Fe with different concentrations of substitutional He atoms are simulated by molecular dynamics (MD) methods.
     运用分子动力学方法研究了不同He浓度和不同级联能下含He的α-Fe低温时的位移级联过程.
短句来源
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  molecular dynamic s
     Molecular dynamics (MD) has been performed to simulate the static mechanical properties of TATB and composite materials (TATB/PVDF, TATB/PCTFE, TATB/F2311 and TATB/F2314) by three designed models, i. e. adsording coat, penetrating addition and cleaving surface.
     运用分子动力学(MD)方法,设计“吸附包覆”、“渗透添加”和“切割分面”三种模型,模拟计算了TATB与含氟聚合物(PVDF,PCTFE,F2311和F2314)二组分复合材料的力学性能。
     The nanostructures and mechanical properties of nanocrystalline Ni with average grain size ranging from 2.09 nm to 5.23 nm were simulated with analytic embedded-atom method(AEAM) and Molecular Dynamics(MD).
     运用分子动力学技术,结合分析型嵌入原子方法(AEAM)模拟计算了平均晶粒尺寸为2.09~5.23nm的纳米多晶Ni的微观结构和力学性能。
短句来源
     1. Molecular dynamics (MD) method using COMPASS force field and elastic mechanics fundamental principles have been employed to simulate and investigate the mechanical properties of pure HMX crystal, TATB crystal and their PBXs, i.e. HMX and TATB blended with a series of fluorine-containing polymers (PVDF, PCTFE, F2311, F2314).
     1、运用分子动力学(MD)方法和COMPASS力场,依据弹性力学基本原理,模拟研究了纯HMX晶体和TATB晶体及其与系列氟聚物(聚偏二氟乙烯,聚三氟氯乙烯,F2311,F2314)构成PBX的力学性能,发现添加少量粘结剂确能有效地改善其力学性能。
短句来源
     Molecular structure and position in the interlayers of lithium-, sodium-, and potassium- montmorillonite with 32, 64 and 96 water molecules were investigated by molecular dynamics simulation.
     运用分子动力学(moleculardynamics,MD)方法分别研究了含有32,64和96个水分子的Li-,Na-,K-蒙脱石层间阳离子与水分子的位置和结构.
短句来源
     The low-temperature displacement cascades in α-Fe with different concentrations of substitutional He atoms are simulated by molecular dynamics (MD) methods.
     运用分子动力学方法研究了不同He浓度和不同级联能下含He的α-Fe低温时的位移级联过程.
短句来源
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  “运用分子动力学”译为未确定词的双语例句
     c-Si surface melting and α-Si/Si film crystallization are simulated adopting Molecular-dynamics simulation method and S-W potential.
     采用S-W势运用分子动力学方法对硅晶表面的熔化及α-Si/Si薄膜的晶化进行了模拟。
     In the present paper, the molecular dynamic (MD) simulations have been performed to study the relation between their microstructures and temperature of the low-index faces (111), (110) and (001) for refractory metals V Nb and W with the modified analytic embedded-atom method (MAEAM).
     本文运用分子动力学方法和改进分析型嵌入原子方法(MAEAM)研究了钒、铌、钨等难熔金属低指数面(111)、(001)、(110)的微观结构与温度变化之间的关系。
短句来源
     The interaction between calix[4]pyrrole and different solvents, conformational interconversion of calix[4]pyrrole in different solutions and hydrogen bond interaction between calix[4]pyrrole and solvent molecules were investigated by a series of MD simulation.
     运用分子动力学 (MD)模拟方法对杯 [4]吡咯与不同溶剂之间的相互作用能、杯 [4]吡咯在不同溶液中的构象变化以及杯 [4]吡咯与溶剂分子之间的氢键相互作用进行了计算研究 .
短句来源
     3. Studies on cleavage mechanism of DNA by designed nonpeptide ser/histamine amides were carried out by means of molecular dynamic simulation and quantum chemistry methods.
     3.运用分子动力学和量子化学的方法对非肽类酰胺L/D丝氨酸组酰胺与5’-TpTpdC-3’的相互作用进行了模拟及计算,从理论上验证了我们假设的五配位磷中间体发生水解反应的切割机理。
短句来源
     In this thesis, the low energy depositions of incident Pt atom on Pt(111) surfaces doped with Cu, Ag, Au, Ni and Pd were simulated by molecular dynamic method (MD) and embedded atom method (EAM). The influence of low energetic deposition on the growth model of thin film in the earlier stage of growth was discussed.
     本文运用分子动力学方法及EAM原子间相互作用势模拟了低能Pt原子入射分别替位掺杂Cu、Ag、Au、Ni、Pd等原子的Pt(111)表面上的沉积过程,主要探讨了低能沉积原子与基体表面的相互作用机制及对薄膜生长的影响;
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  molecular dynam ics
Relative intensities of the signals were determined with a Molecular Dynam ics densitometer and ImageQuant software.
      


The structure and phase transitions of stearate Langmuir film are studied using molecular dynamics with a new head group medel.The results show the monolayer experienced two phase transi-tions during comprehension,which may correlate to the gas-liquid and liquid-solid transitions in Lang-muir films . In the case of loose packing, molecules tended to aggregate and defects are obeerved, Themolecular chains tilted to their neighbors with a collective behavior and the tilt angle are different fromthe previous...

The structure and phase transitions of stearate Langmuir film are studied using molecular dynamics with a new head group medel.The results show the monolayer experienced two phase transi-tions during comprehension,which may correlate to the gas-liquid and liquid-solid transitions in Lang-muir films . In the case of loose packing, molecules tended to aggregate and defects are obeerved, Themolecular chains tilted to their neighbors with a collective behavior and the tilt angle are different fromthe previous references, The results of energy calculation show that the disorder occuring in molecules is mainly caused by the torsion of the dihedrals at the two ends of molecular chains.

运用分子动力学方法研究了气-液界面单分子膜(Langmuir膜)的结构和相变特性。模拟中采用了新的头基模型,发现在压膜过程中,膜的结构存在相变。在排列比较疏松时,由于引力作用,分子趋向于聚集成团,出现类似于Domain和Defect的结构。脂肪链一般均倾向于相邻的分子,且算得的倾斜角与其它文献的结果不同,分子的倾角随面密度的增大而减小。能量计算表明分子链内无序的主要原因是脂肪链两端二面角的扭曲造成的,膜在压得较紧时较有序。

The structure and thermodynamics of stearate Lamgmuir film were stud ied using Molecular Dynamics and the effect of head group model oll the simulation was also studied. The monolayer experienced two phase transitions duxing compression. The molecular chains tilted to their neighbors with a collective behavior and the bigger the density of the film is, the less tilted the chains are. The disorder occuring in molecules is mainly caused by the torsion of the diliedrals at the two ellds of the molecular chains.It...

The structure and thermodynamics of stearate Lamgmuir film were stud ied using Molecular Dynamics and the effect of head group model oll the simulation was also studied. The monolayer experienced two phase transitions duxing compression. The molecular chains tilted to their neighbors with a collective behavior and the bigger the density of the film is, the less tilted the chains are. The disorder occuring in molecules is mainly caused by the torsion of the diliedrals at the two ellds of the molecular chains.It can be seen from the comparson of different models that the distribution of molecules with charged heads is more disordered and the tilted angle is a little bit smaller than those of neutral heads, which shows the difference in head group and subphase could influence the results of simulation, and it is important to find more reasonable head group model to improve the simulation.

运用分子动力学方法研究了Langmuir膜的结构和相变特性,比较了不同的头基模型对模拟的影响.发现在压膜过程中,膜分子的结构和排列存在相变,其中,分子脂肪链的倾角随着膜内每分子所占面积的增大而增大,分子链内无序的主要原因是脂肪链两端二面角的扭曲造成的.由不同模型模拟得出,带电模型的分子分布比较紊乱,倾角较小.这说明亚相环境和头基的不同,会影响模拟得的膜分子的排列,选择合理的头基模型非常重要.

Human Phospholipase A2 (PLA2) plays important role in the inflammation process. Inhibition of PLA2 could represent a possible point of therapeutic intervention in inflammation disorders. The crystal structure of PLA2 has been solved by Wery et al. In order to understand the interaction between the ligand and the enzyme, a known inhibitor was docked to the crystal structure of PLA2 to form a complex. Then, PLA2and its complex have been investigated by molecular dynamics simulation under the same conditions, using...

Human Phospholipase A2 (PLA2) plays important role in the inflammation process. Inhibition of PLA2 could represent a possible point of therapeutic intervention in inflammation disorders. The crystal structure of PLA2 has been solved by Wery et al. In order to understand the interaction between the ligand and the enzyme, a known inhibitor was docked to the crystal structure of PLA2 to form a complex. Then, PLA2and its complex have been investigated by molecular dynamics simulation under the same conditions, using program CHARMM. On analysis of the complex model, we found an enlarged pocket with lower mobility compared to the uninhibited enzyme. The catalytic center is more flekible in complex, but the dynamic behavior of the remaining part in the enzyme is similar to that in the simulation. The analysis provides valuable information for drug design.

本文运用分子动力学方法对磷脂酶A2的自由态以及有机小分子形成的复合物进行了研究.通过模型构建分子动力学模拟得到了磷脂酶A2与配体结合的模型,与磷脂酶A2的自由态相比,其口袋更为宽松,组成口袋的残基的结构趋于稳定,但催化残基的柔性变大.研究结果为药物分子设计提供了有用的信息.

 
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