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intermolecular interactions     
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  分子间相互作用
     A Study on the Intermolecular Interactions in Energetic Systems --The Mixtures Containing NNO_2 and NH_2 Groups
     高能体系分子间相互作用研究——含NNO_2和NH_2混合物
短句来源
     The intermolecular interactions can strengthen the N-NO2 bond.
     分子间相互作用增强了N—NO_2键强度;
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     Some Intermolecular Interactions of Molecular Crystals
     分子晶体中的几种分子间相互作用
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     In this dissertation, quantum chemical methods have been employed to study the intermolecular interactions of (NTO)2, (NTO+H2O) and (NTO+NH3).
     本论文应用量子化学理论方法计算研究了NTO(3-硝基-1,2,4-三唑-5-酮)二聚体和混合体系的分子间相互作用
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     The intermolecular interactions a nd m olecular recognition of coal are key components of coal supramolecular chemistry.
     煤分子间相互作用和分子识别是煤超分子化学的关键所在。
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  分子间相互作用的
     Theoretical Study on Intermolecular Interactions Between HCN(HNC) and NH_3,H_2O,HF
     HCN(HNC)与NH_3,H_2O和HF分子间相互作用的理论研究
短句来源
     Theoretical Study on Intermolecular Interactions of 3-Nitro-1,2,4-triazol-5-one with NH_3 and H_2O
     3-硝基-1,2,4-三唑-5-酮与NH_3及H_2O分子间相互作用的理论研究
短句来源
     Density Functional Theory Study on Intermolecular Interactions of 1H-ANTA Dimer
     1H-ANTA二聚体分子间相互作用的密度泛函理论研究
短句来源
     The intermolecular interactions in the dimers of four most stable triazole derivatives (4-amino-5-nitro-2H-l,2,3-triazole and three ANTA isomers) were studied, the relations of structures and properties were given and the characteristics of triazole derivatives including their geometries, electronic structures, IR and thermodynamics functions in changing from monomer to dimer in gas phase were revealed.
     对其中最稳定的4种化合物,即3个ANTA异构体和5-硝基-4-氨基-2H-1,2,3-三唑进行了二聚体分子间相互作用的DFT研究,探讨了单体和二聚体的结构与性能,发现了气相时三唑衍生物从单体到二聚体的几何、电子结构、稳定性和热力学性质的递变规律。
短句来源
     Theoretical Study on Intermolecular Interactions of Ethyl Azide Dimers
     叠氮乙烷二聚体分子间相互作用的理论研究
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  分子间作用力
     Using our program CSD2OPEC, we first decoded the format of CSD. Then the crystal model and the packing energy were calculated using the program OPECH. Using the GC8, geometrical parameters and intermolecular interactions were obtained.
     结合这些晶体结构数据,我们通过自编的CSD2OPEC程序转换文件格式后,采用OPECH程序计算晶体模型和堆积能,GC8来计算几何参数及分子间作用力
短句来源
     All the products have been characterized by XRD, FT-IR, TG-DTA, 11B MAS NMR. The supramolecular host-guest interactions involve not only electrostatic forces and hydrogen bonds but also the covalent bonding within the host layers and intermolecular interactions between the guestanions in the interlayer region.
     通过XRD、FT-IR、TG-DTA、11B MAS NMR和ICP等分析手段,证明组装得到了主、客体之间以静电作用和氢键,主体层板内元素间以共价键,客体之间以分子间作用力等多种键型,客体在层间高度有序排列的具有插层结构的超分子化合物。
短句来源
     A surge of research activity in the development of specific structure architectures involve the self-assembly of molecules or ions into well-defined supra-molecules via intermolecular interactions such as hydrogen bonding and π-π stacking.
     科学家已经对分子或离子通过分子间作用力如氢键、芳环堆积自组装成有特殊结构的超分子体系作了大量的研究。
短句来源
     The formation of the supra-molecular is based on the weak intermolecular interactions which are weaker than the covalent bonds usually. These interactions include coordination bonds of metal ions, static gravitation, hydrogen bonds ,the van der Waals force ,the donor-acceptor interaction and so on.
     超分子的形成主要依靠分子间的弱相互作用,分子间作用力通常比共价键要弱,包括金属离子配位键、静电引力、氢键、范德华相互作用和给体.受体相互作用等。
短句来源
     It plaies an important role to study on supramolecular assemblies organized by coordinate-covalent bonding, n-n stacking, charger-transfer, van der Walls force or other intermolecular interactions for advanced functional materials with unusual optical, electric, and magnetic properties.
     通过各种配位键、荷电基团的静电作用、非键电子排斥作用、氢键、π-π堆积、电荷转移作用、范德华力等分子间作用力构筑的超分子配位金属聚合物,由于其可能具有独特的光、电、磁性质,而成为当今高新技术材料发展的一个重要方向。
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  分子间的相互作用
     The intermolecular interactions potentials for Ne-CH_4 complex are calculated with local density approximation (LDA) methods in the frame of density functional theory (DFT).
     利用基于密度泛函理论框架下的局域密度近似方法对Ne-CH4分子间的相互作用势进行了计算。
短句来源
     LIM HD proteins are themselves regulated by both intramolecular and intermolecular interactions mediated by the LIM domains.
     LIM HD蛋白凭借LIM结构域 ,通过分子内和分子间的相互作用来调节自身的功能状态 .
短句来源
     A Quantum chemical Study of PBX Intermolecular Interactions of TATB with Methane and with Polyethylene
     PBX量子化学研究——TATB与甲烷、聚乙烯分子间的相互作用
短句来源
     However, we found that overexpression of CNT1 in wild type Arabidopsis resultsin dominant negative phenotype, suggesting that the functional regulation ofCCT1 by CNT1 is mediated by intermolecular interactions.
     我们在工作中发现,野生型植株中过量表达CRY1的N端功能区(CNT1)具有负显性效应,说明CNT对CCT功能的调控可能是通过分子间的相互作用来完成的。
短句来源
     Polyethylene glycol(PEG)/polyacrylamide(PAM) phase change materials prepared from the addition of PEG to the acrylamide polymerization system,and the phase change behavior of materials、intermolecular interactions and the quiddity of the phase change were investigated.
     通过在丙烯酰胺的聚合反应中加入聚乙二醇(PEG)的方法制备了聚乙二醇/聚丙烯酰胺(PEG/PAM)相变材料,并对材料的相变行为、分子间的相互作用和相转变实质进行了研究。
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  intermolecular interactions
It is concluded that QSRR employing molecular descriptors expected to model fundamental intermolecular interactions.
      
Intermolecular Interactions in the Binary Systems of Cationic and Nonionic Surfactants
      
Intermolecular Interactions in a Porous Ultrahigh-Molecular-Weight Polyethylene-Water System
      
The IR spectroscopic studies demonstrate that phosphatidylglycerol and lysophosphatidylcholine do not significantly change intermolecular interactions in polymer-like micelles.
      
Simulation of Local Dynamics of Intermolecular Interactions in Butadiene-Acrylonitrile Copolymers
      
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In this paper, we use the a-relaxation in dynamic mechanical behavior of poly (ethylene terephthalate (PET) as a probe, to detect the difference in the state of molecular aggregation of PET in the amorphous region under various conditions of drawing.Our studies show that, the quite different state of the amorphous regions of oriented PET samples can be obtained by variation of the speed and temperature of drawing, and the state of their amorphous regions is clearly demonstrated to be different by their or-peaks....

In this paper, we use the a-relaxation in dynamic mechanical behavior of poly (ethylene terephthalate (PET) as a probe, to detect the difference in the state of molecular aggregation of PET in the amorphous region under various conditions of drawing.Our studies show that, the quite different state of the amorphous regions of oriented PET samples can be obtained by variation of the speed and temperature of drawing, and the state of their amorphous regions is clearly demonstrated to be different by their or-peaks. Because the position, height and shape of the a-peak in mechanical-loss (Tan δ)-temperature curve reflect the intermolecular interactions and hence the state of the amorphous region of oriented PET sample, so that, those parameters show reasonable correlation with other mechanical behaviors and some structure parameters of the PET sample.Furthermore, the experimental results show that there is an Arrhenius type equivalence between the draw speeds and the draw temperatures of samples with similar amorphous state.

本文用动态力学方法研究了在不同温度和速度下单轴自由辐拉伸的聚对苯二甲酸乙二酯薄膜的非晶区状态,表明从熔体骤冷的非晶态试片在不同热拉伸条件下拉伸,可以得到非晶状态有显著差别的单轴取向薄膜。它们的非晶状态可以用动态力学温度谱的α峰的高度,形状和位置来表征。具有不同非晶状态的试样的储能模量E′(25℃)、屈服应力、负荷-伸长曲线与α松弛的参数以及其他结构参数间有很好的相关性。在一定的条件下热拉伸温度和速度存在Arrhenius型的速度-温度变换关系。

The activity coefficients of TBP in various diluents have been determined by 32P-labeled TBP distribution method. 33P-labeled TBP has been preparedby Higgin's method.It was dissolved in various diluents-benzene,hexane,carbon tetrachloride, chloroform and odourless kerosene. The composition of TBP solutions could be varied with a wide range from 1 to 98 volume%. This method is simpler, more rapid and the range of cnocentration studied is broader than other physico-chemical methods.The radioactivities of aqueous...

The activity coefficients of TBP in various diluents have been determined by 32P-labeled TBP distribution method. 33P-labeled TBP has been preparedby Higgin's method.It was dissolved in various diluents-benzene,hexane,carbon tetrachloride, chloroform and odourless kerosene. The composition of TBP solutions could be varied with a wide range from 1 to 98 volume%. This method is simpler, more rapid and the range of cnocentration studied is broader than other physico-chemical methods.The radioactivities of aqueous phase equilibrated with 32P-labeled TBP and its solutions were first measured, then the ratios A2 of the radioactivities were calculated therefrom. The thermodynamic equilibrium constant λ0 is equal to the ratio of the activities of TBP between the two phases.As the solubility of TBP in water is low, the activity coefficient of TBP in water can be assumed to be equal to unity. Pure TBP is used as the standard state of solute for the determination of f2 which is the activity coefficient of the solute TBP. LetThe effect of different solvents on the activity coefficients thus measured has been discussed from the point of view of intermolecular interactions. As an alternate approach we choos ean infinitely dilute solution of TBP as the reference state so that the activity coefficients at infinitely dilute solution were taken to be unity. The standard state of the solute TBP was obtained by extrapolating the Henry's law line to N2→. and it is a hypothetical state.

本文提出用磷-32标记TBP分配法,测定TBP-惰性溶剂(苯、正己烷、四氮化碳、三氯甲烷等)二元体系的活度系数。此法比常用的蒸气压法、溶解度法等操作简便、快速准确和测量浓度范围大、应用体系广。实验测得四种不同溶剂体系中各种浓度TBP的活度系数,并根据实验的结果对溶剂的影响进行了讨论。

The molecular structure of poly (vinyl chloride) (PVC) plasticized with dibutyl phthalate (DBP) has been examined by FT-IR absorbance-subtraction technique. The results indicate that crystallinity of the plasticized PVC has a slight increase, that the carbon-chlorine stretching band shifts toward lower frequency, as a result, a more stable conformations increase and that there are intermolecular interactions for DBP and PVC in amorphous regions, thus showing both are compatible.

用FT-IR差谱技术研究了邻苯二甲酸二丁酯(DBP)增塑的聚氯乙烯(PVC)的分子结构。结果表明,DBP增塑后PVC的结晶度略有增加。碳-氯伸缩谱带向低频位移,因而稳定构象增加;在无定形区存在着DBP和PVC分子间的相互作用,从而证明两者是相容的。

 
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