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首页> 外文期刊>The Journal of Chemical Physics >MOLECULAR DYNAMICS STUDIES OF LANGMUIR MONOLAYERS OF F(CF2)(11)COOH
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MOLECULAR DYNAMICS STUDIES OF LANGMUIR MONOLAYERS OF F(CF2)(11)COOH

机译：F（CF2）（11）COOH朗缪尔单分子层的分子动力学研究

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摘要

We report the results of molecular dynamics simulations of close-packed Langmuir monolayers of F(CF2)(11)COOH using both a united atom model and a new anisotropic united atom model of the molecular force field. The stimulus for this investigation was the interpretation of the data from a recent grazing incidence x-ray diffraction study of this system [M:. Goldmann et al., J. Phys. II France 4, 773 (1994)] to imply the existence of some degree of azimuthal ordering of the molecules in the close packed monolayer. With our new potential field, simulations at 275 K generate a monolayer in an azimuthally disordered rotator phase, while simulations at 150 K generate a monolayer phase with weak azimuthal order. We find that the relative intensities of peaks in the in-plane structure function can be used to distinguish between azimuthally ordered and disordered phases of the monolayer. Our simulation results are consistent with the available experimental data except for the temperature at which azimuthal ordering is detected, which difference is likely due to the inaccuracy of the intermolecular potential used in the simulations. (C) 1996 American Institute of Physics. [References: 42]
机译：我们报告分子动力学领域的联合原子模型和新的各向异性的联合原子模型使用F（CF2）（11）COOH紧密堆积的Langmuir单分子层的分子动力学模拟结果。这项研究的目的是解释该系统最近的掠入射X射线衍射研究[M :.戈德曼（Goldmann）等人，物理学报（J. Phys。 II France 4，773（1994）]暗示紧密堆积的单分子层中分子存在一定程度的方位角排序。利用我们的新势场，在275 K下的仿真会生成一个方位无序的转子相位的单层，而在150 K下的仿真会生成一个方位角较弱的单层相位。我们发现，面内结构函数中峰的相对强度可用于区分单层的方位有序相和无序相。我们的模拟结果与可用的实验数据一致，除了检测到方位有序性的温度外，该差异可能是由于模拟中使用的分子间电势的不准确所致。 （C）1996年美国物理研究所。 [参考：42]

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