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。
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。
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。
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。
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。
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。
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。
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。
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。
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