查询词典 molecular force

The molecular aggregation with various functions in the body is formed through hydrogen bond, electrostatic force, Van der waals force and hydrophobic force between biomacromolecules and small molecules, and between the biomacromolecules.

在生命体系中，核酸、蛋白质和糖类是生物体的三大基本要素，生物大分子间以及生物大分子与在生命过程中起重要作用的有机小分子通过氢键、电荷相互作用、范德华力以及疏水作用等分子间作用力组成各种功能特殊的分子集合体。

By looking at the molecular chain rotation view of molecular changes in the internal force method!

通过查看分子链的旋转查看分子内力的变化方法！

In the r = 1s-t Office, gravity and repulsion are equal, molecular force is zero.

在r＝1s－t处，引力与斥力相等，分子力为零。

Finally, at the COMPASS force field of Molecular Mechanics, Molecular Dynamics method is used to simulate the melting process and to predict the melting point of NG.

最后在分子力学方法力场下，以分子动力学方法模拟了硝化甘油的熔化过程，预测其熔点(360K)，分析了熔化前后硝化甘油多种性质的变化。

The results of DMA showed that AT increased the adhesive force between molecular chains and limited the motion of the polyurethane molecular chains.

动态力学性能分析的结果表明：AT可视作为物理交联点，限制了PU分子链的运动。

Generating mechanism in accordance with the different molecular force can be divided into:( 1) The two elements have a very close proximity, when, according to their relative orientation, may attract or exclude each other.

按照产生机理之不同，分子力可分为：（1）两个有极分子相距很近时，按它们的相对取向，可能相互吸引或排斥。

In this dissertation, modern MD simulation techniques are utilized to fully analyze the influences of molecular force field, diameter and helicity on static and dynamic properties of confined water within CNTs.

验证了力场并不改变水分子进入(6，6)碳管的这一本性并发现管径和螺旋性可能会造成受限水性质的不同。

The minimal energy conformations of host-guest complexes were obtained with Tripos force field. Molecular dynamics simulations were carried out to investigate chiral molecular recognition and the distribution of hydrogen bonds. The energies of recognition system were calculated with MM+ force field as well.

首次将分子力学方法引入卟啉的手性分子识别领域的研究；用Tripos力场研究了主客体配合物最低能量构象，比较了同一主体与互为对映异构体的两个氨基酸甲酯形成的配合物的能量差异；用分子动力学模拟方法研究了手性分子识别行为及体系的氢键分布；用MM+力场研究了识别体系的能量。

In this thesis, two chemical structural models were constructed based on several structure parameters derived from FTIR and 13C NMR data, which were processed by curve-fitting and curve-resolved. Modified models were obtained by simulation oftheir molecular vibration spectra using Cerius 4.6/IR module andthe structural parameters from 13C NMR. Potential energy, bondenergy and non-bond energy of the minimum-energy conformations of coal macromolecules were calculated by molecular mechanics calculation and molecular dynamics simulation. These results demonstrate the importance of hydrogen bonding and van der Waals interactions in the formation and stabilization of coal macromolecular structure, and a strongest tendency of hydrogen bonding interactions to increase with the coal molecules but the Coulombs force.

本文运用煤结构的傅立叶红外光谱和固体核磁共振碳谱~(13C NMR测试方法所得的结果，经过谱图分峰、分析，计算出若干表征煤大分子结构参数，并综合前人的经验和共识，利用计算机分子绘图软件系统构建了表征两种褐煤的化学结构模型，在Cerius~2 4.6／IR模块中计算了分子振动红外光谱，同时结合碳谱所计算的分子结构参数拟合、修正了该结构模型，得到了能表征这两种煤样的分子结构模型，作为用分子动力学模拟和量子化学计算的初始结构模型。

The force is dominated by entropy force when the chain isdeformed less than 0.9 of the full-extended chain, while by enthalpy force. Theenthalpy force is contributed by the intro-molecular interaction. Bond stretchcontributes to the force more than bond angle bend. Torsion and VDW contributelittle to the force.3. The internal energy contribution to the elastic force It is in dispute that whether 〓 is dependent on the strain, and it is hard toresolve the problem using present elastic theories because they are athermal.

我们模拟了聚乙烯模型聚合物的SMFS，研究了链长、势能有效距离和温度对力谱的影响，探讨了力谱的本质问题，得到以下结果：改进的分子动力学方法可以很好的模拟聚合物的SMFS；SMFS是链段的性质而不是整个高分子链的性质，对于聚乙烯，该链段碳原子数目大于40；SMFS的本质是熵弹性，形变小于全伸直链的0.9时，力为熵弹力；形变超过全伸直链的0.9时，能弹力占主导地位，这种能弹力完全是分子内相互作用引起的，是由键伸缩和键角弯曲贡献的。3。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。