Molecular simulation is widely used in polymer science field.

分子模拟已经越来越广泛的应用于高分子科学领域。

The results are in accord with computer-aided molecular simulation.

所得结论与计算机分子模拟结果一致。

In the study of the field, molecular simulation will play an important role.

在该领域的研究中，分子模拟将发挥重要作用。

The development and main computational methods of molecular simulation were reviewed.

详细介绍了分子模拟技术和其主要计算方法。

Study the vapor-liquid phase equilibrium and radial distribution of water by molecular simulation;

介绍了汽液相平衡的测定方法、研究现状及气相色谱法在汽液相平衡研究中的应用。

Molecular simulation is used to calculate the diffusion coefficient of thiophene and n-heptane in PEG membrane.

并通过分子模拟方法模拟了噻吩和正庚烷在PEG膜中的扩散系数。

The paper USES computer molecular simulation technology and studies the Humul coal inertinite structure on the molecular scale.

采用计算机分子模拟技术，在分子尺度上研究了哈密惰质组结构性质。

One of both experimental and the computer molecular simulation can not meet the demands of the study on the supporting mechanism.

指出将实验方法和计算机分子模拟方法二者结合起来， 能够加快研究进程。

To do just that, the researchers used a computational algorithm and molecular simulation to predict their new molecular form of frozen water.

为此，研究人员使用计算算法和分子模拟来预测冰的这种新分子形式。

Molecular simulation modeling study indicated that vanadium oxides with vanadium of low oxidation number facilitated the conversion of sulfides.

过滤金属化合物与硫化物相互作用的分子模拟研究结果表明，低氧化数钒的氧化物有利于促进硫化物的转化。

In this paper, we first introduced computer molecular simulation status and development trend of materials computation with computer molecular simulation.

本论文首先介绍了计算机分子模拟，以及计算机分子模拟下的材料计算的现状及发展趋势。

In this article, we systematically review several general molecular simulation methods: quantum mechanics methods, Monte Carlo method and molecular dynamics method.

常用的分子模拟方法有：量子力学法、分子力学方法、蒙特卡洛法和分子动力学法。

Then the actuality and application of molecular simulation study of polymer blends were generally described. Finally, molecular modeling trends were also prospected.

概括叙述了用分子模拟方法研究聚合物共混相容性的现状及应用，对分子模拟发展趋势作了展望。

With the rapid development of statistic mechanics theory and computer technology, computer molecular simulation has became a powerful tool to study the fluid in molecular level.

随着统计力学理论和计算机技术的飞速发展，计算机分子模拟已经成为在分子水平上研究流体的一种强有力工具。

The brief reviews are made in respect to molecular simulation, simulation of unit operations, simulation of process flow-sheet and the impact of supercomputer on process simulations.

本文试图就分子模拟、单元操作模拟、流程模拟以及计算机技术进步对过程模拟技术的影响等几个方面对八十年代后期的新进展做一简要评述。

As an important branch of molecular simulation, molecular dynamics simulation has been widely used in chemistry, chemical engineering, materials science, biology and many other fields.

分子动力学模拟作为分子模拟的重要分支已经在化学、化工、材料、生物等领域受到了广泛的关注。

With the development of computer science and technology, the research on the molecular simulation with the high performance computing and the new algorithm are becoming a new hot topic.

随着计算机技术的迅猛发展，应用高性能计算和一些新的算法进行分子模拟的研究已经成为一个新的研究方向。

Using monte carlo molecular simulation methods to model chemical reactions, especially the reactions in porous materials is a burgeoning research direction in molecular simulation fields.

应用蒙特卡罗分子模拟方法来模拟化学反应(尤其是孔内的化学反应)是分子模拟领域里一个比较前沿、新兴的研究方向。

We investigate in this paper the mechanism of energy transfer in homonuclear diatomic molecular solid system by the computer simulation with molecular dynamical method.

本文应用分子动力学计算机模拟方法研究同核双原子分子晶体体系的内部传能机制。

Simulation results can give reference to the molecular design of dispersants.

模拟结果可以为分散剂的分子设计提供参考。

The differences of diffusion properties between class I and class II hybrid membranes were also investigated by molecular dynamics simulation.

本文还通过分子动力学模拟考察了第i类杂化膜与第ii类杂化膜扩散性质的差别。

According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.

根据时间关联函数理论，可以结合分子动力学模拟而计算团簇的红外吸收谱。

Molecular Dynamics simulation was used in this paper to study the adsorption behaviors of various succinimide dispersants on pseudo-soot surface.

本文应用分子动力学模拟方法，研究了丁二酰亚胺类分散剂模型分子在伪烟炱表面的吸附行为。

Through the analytical calculation and numerical simulation, additive white noise can't induce molecular motor to produce direct motion.

通过解析计算和数值模拟得到，加性白噪声不能驱动分子马达产生定向运动；

Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.

本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。

A simulation method of molecular dynamics is introduced to simulate the interface crack initiation, from which the correlations between the interface stress and the interface fracture are acquired.

采用分子动力学模拟方法，可以对结合材料的界面起裂过程进行模拟，从而获得结合材料界面应力和界面破坏之间的关系。

In this paper is reported the design and the settlement of an experimental simulation system of molecular beam epitaxy applied to physics researches.

本文报道了一台用于物理研究的分子束外延模拟实验装置的设计和调试。

This paper summarizes the current situation of study on insects' compound eye from morphology, physiology, optics, bionics, computer simulation, molecular biology.

从形态学、生理学、光学、仿生学和计算机模拟、分子生物学等方面对昆虫复眼研究的现状进行了简要综述。

This review will outline the recent progress in flexible docking and focus on the molecular dynamics simulation techniques.

这篇综述概要介绍分子柔性对接技术的进展并重点介绍分子动力学模拟技术。