查询词典 molecular force

The components and molecular aggregation in mixed Langmuir films and LB films are strongly affected by some non-covalent intermolecular interactions, such as electrostatic interaction, hydrogen bond, complexation, van der Waals force, etc.

在混合Langmuir膜和LB膜中，分子的组分和集合形态在很大程度上受到分子间作用力的影响，这种分子间作用力都是是非共价力，如静电相互作用、氢键、配位、范德华力等作用。

They said they had detected and measured a force that comes into play at the molecular level using certain combinations of molecules that repel one another.

他们说在使用彼此排斥的分子的特定排列时他们发现并测定到一种力在分子级别上的作用。

The main results of the investigation are as following:(1) Some important criteria for the design of multi-layer structure are acquired: the ratio of the layer thickness to the contact diameter should be controlled to a value about 0.8; increasing the number of the gradient layers and elasticity modulus of the top layer would benefit to the yield strength and the stress status at the interface.（2）By means of molecular dynamics simulations for a indentation and sliding process, it is discovered that dislocations of 45 direction to the surface occur in the surfaces layer, which is correspond to the direction of the plastic flows observed in the macroscopic continuous medium. The irreversible deformation caused by the dislocation and the atom piles at the surface are responsible for the irreversibility of the force response. They are also the main factors for the friction generation. The temperature and the indentation velocity have significant effects on the deformation behaviors of the material of the surface layer. The yield strength would increase obviously if the indentation velocity is greater than 10 m/s.（3）A method to evaluate the fracture toughness of coating by estimating the crack-density functionβof a Wicker''s indentation was proposed. Meanwhile a new surface treatment technology was developed using non-equilibrium plasma.（4）A MD-FE hybrid method and corresponding software was developed to analysis the tribological behaviors for multiplayer system.

研究主要内容和结果有：（1）得到指导梯度膜设计的几个准则：控制膜层厚度与接触半径比在0.8左右为宜；适当增加梯度层层数和顶层弹性模量，有利于提高抗屈服能力和改善界面处的应力状态；（2）通过对嵌入和滑动摩擦过程的分子动力学模拟，发现表层产生一个与宏观连续介质的塑性流动方向观测一致的45 方向位错；位错造成的不可逆变形和表面的原子堆积，是力的响应不可逆性的原因，也是构成摩擦力的主要因素；温度和嵌入速度对材料变形特性有显著的影响，当嵌入速度大于10 m/s时，屈服强度明显增加；（3）提出压痕裂纹密度系数β半定量判定膜层断裂韧性的方法；并开发出表面强化新工艺；（4）开发出分析表面摩擦学特性的MD-FE复合模拟方法和相应模拟软件。

By using molecular dynamics simulation, the deposition process of cold spraying nano-scale Au particles on Au (001) surface and the morphological changes of the surface layers of the substrate and the particle are described, in which the many-body potential was used to calculate the interatomic force between the atoms.

通过对Au纳米粒子在Au基体上沉积过程的分子动力学模拟，再现了冷喷涂中Au纳米粒子在Au基体上沉积的过程以及粒子和基体表层的形貌变化；在撞击过程中，基体的局部区域有熔化现象，通过计算粒子原子进入基体表面层的数量及粒子与基体间的最终接触面积，探讨了影响喷涂粒子沉积过程的主要因素。

Molecular simulation is based on the force fields describing intermolecular forces in a system.

分子模拟方法基于描述系统中分子间相互作用的力场。

We got that,the charged particles be binded in this field,and canonly move along the magnetic line of force as spiral motion and the positive charges andnegative charges moved in opposite direction which be fromed the big molecular groups thatbe hardly absorption,by means of incrustation preventing.

讨论了轴对称非均匀磁场对带电粒子的作用，分析了"磁约束"对防垢、除垢的微观机理，指出满足磁约束理论的轴对称非均匀磁场的防垢，除垢效果好的原因，正是由于在这种磁场中，带电粒子的运动被约束在一定磁面上的某一磁感应线附近做以该磁感应线为中心的螺旋运动，且正、负离子的回旋方向相反，从而形成内部相互作用较弱的大分子簇团不易吸附在管壁上，达到防垢目的；磁化水的渗透压较大，可起到除垢效果。

Study on the nanoindentation via atomic force microscope and molecular dynamics.

基于原子力显微镜和分子动力学的纳米压痕技术研究

Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings.

包括的题目包括量子化学，分子力学，力量领域，化学教育和在学术性和工业底座里的应用。

Therefore, they point the way forward to improved parameterization in molecular mechanics force fields, and to more rational use of these groups in the design of supramolecular and crystal systems.

本文所获得的这些参数对今后超分子体系以及结晶工程学的研究具有指导意义。

However, as for incorporating the electrostatic solvation effect into the force field for molecular dynamics simulation and at the same time obtaining a balance between which and computer power, many works are left to do at present.

目前，把静电溶剂化效应加入到分子动力学模拟的力场中同时又能兼顾到计算机的能力，这方面的工作已取得了一些进展，但还远未完善。

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。