Improved United-Atom Models for Perfluorinated Self-Assembled Monolayers
Improved United-Atom Models for Perfluorinated Self-Assembled Monolayers
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DOI：
10.1021/jp809929f
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发表时间：
2009-01
影响因子：
3.7
通讯作者：
J. Nogueira;E. Martínez-Núñez;S. Vázquez
中科院分区：
文献类型：
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作者：
J. Nogueira;E. Martínez-Núñez;S. Vázquez
提出了几种全氟自组装单分子层表面的联合原子力场。FSAM的这些UA模型是基于先前的力场，在这项工作中所做的修改涉及的类型的势函数和参数，用于代表的FSAM链的联合原子之间的非键相互作用，这已被证明发挥了关键作用，在气体与自组装单分子层的碰撞中发生的能量转移。具体而言，建议的UA模型采用两体白金汉条款，通过拟合得到的参数平均非键相互作用能计算一个经过良好测试的全原子（AA）力场。UA力场的性能进行评估的相关属性的CO2与FSAM的碰撞，如碰撞能量转移到表面的百分比和散射的CO2分子的旋转和平移能量分布的比较。
Several united-atom (UA) force fields for perfluorinated self-assembled monolayer (FSAM) surfaces are proposed. These UA models of FSAM are based on a preceding force field, and the modifications done in this work involved the type of potential function and parameters used to represent the nonbonded interactions among the united atoms of the FSAM chains, which have been shown to play a key role in the energy transfer that takes place in collisions of gases with self-assembled monolayers. Specifically, the proposed UA models employ two-body Buckingham terms, with parameters obtained by fits to averaged nonbonded interaction energies computed with a well-tested all-atom (AA) force field. The performances of the UA force fields are assessed by comparisons of relevant properties for collisions of CO2 with FSAM, such as the percentage of collision energy transferred to the surface and the rotational and translational energy distributions of the scattered CO2 molecules.