molecular simulation

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。

Molecular simulation of structure and properties of high performance polymers

高性能聚合物聚氨酯酰亚胺的结构和性能的分子模拟

The distribution of iodine chains in the retrograded starch was investigated using solid-state NMR and molecular simulation.

采用固体核磁扫描和分子动力学模拟技术，研究了碘链在回生淀粉晶胞中可能分布以及两者结合模式。

Molecular Simulation for Thermal Degradative Micromechanism of Power Transformer Insulation Paper

变压器绝缘纸热老化降解微观机理的分子模拟研究

Molecular simulation technology, infrared spectroscopy, circular dichroism, biological macromolecules interaction instrument ( Octet), SDS-PAGE electrophoresis were all used in this study.

同时使用分子模拟技术、红外光谱、圆二色谱、生物大分子相互作用仪（Octet）、SDS-PAGE电泳等来进行研究。

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。

The molecular simulation was introduced to study the electrostatic interaction in ion exchange chromatography.

将分子模拟方法引入到蛋白质离子交换层析中的静电相互作用研究.

We simulated the interaction between polyacrylate sodium, polyvinyl alcohol and ferric oxide crystals by the Molecular Simulation Technology based on the principle of molecular dynamics.

利用分子动力学原理，通过分子模拟技术模拟聚丙烯酸钠和聚乙烯醇与三氧化二铁晶体之间的相互作用。

Inherent factor elucidation to difference in oxygen barrier properties of PET and PEN with molecular simulation

PET和PEN氧气阻隔性差异原因分子模拟探索

The objective of this work is to explore microscopic reasons to gas outburst by comparing the differences of adsorption and diffusion for methane in deformed coal and corresponding undeformed coal using molecular simulation of grand canonical Monte Carlo ( GCMC) and molecular dynamic ( MD) simulation.

本文采用分子模拟的巨正则系综蒙特卡洛方法（GCMC）和分子动力学方法（MD），通过比较甲烷在构造煤和相应的原生结构煤中吸附及扩散的差异，旨在寻求瓦斯突出的微观原因。

In this paper modem molecular simulation technology and quantum chemical calculation method are adopted to determine the material for synthesizing difunctional peroxide initiator.

本文用现代分子模拟技术，采用量子化学计算方法确定了合成双官能度过氧引发剂的原料；

Molecular Simulation of Equilibrium Adsorption of Nitrogen and Oxygen both in Slit Pore and on Membrane Surface

氮气和氧气在膜表面和狭缝孔内平衡吸附的分子模拟

It can be concluded that the molecular simulation method can be an alternative method to obtain the thermodynamic data especially when experimental methods are not available. 4.

研究表明分子模拟方法可成为实验测量之外获取热力学数据的另一种可行手段。

Molecular Simulation Methods to Optimize Structure and Properties of Lipid Nanoparticle Delivery System

分子模拟方法优化脂质纳米给药系统结构与性能的研究

The advances in the research of cold flow properties of diesel fuel based on the crystallization of wax in diesel fuel were reviewed, including the application of the technology of XRD, DSC, photomicrography, thermodynamics and molecular simulation.

从结晶角度出发对柴油低温性能方面的研究进展进行了综述，包括X射线衍射法、光学显微技术、热力学研究、热分析技术和分子模拟技术等测试技术的应用。

Molecular Simulation on the Structure Property Relationship of Polyimide with Biphenyl Side Chain

联苯酯侧基聚酰亚胺结构和性能关系的分子模拟