论文标题
N-烷烃系统中的奇数效应：分子动力学研究
Odd-even effect in n-alkane systems: A molecular dynamics study
论文作者
论文摘要
N-烷烃（CNH2N+2）的各种特性中的交替作为碳含量（N）的函数称为奇数效应。在这里，我们报告了对N-烷烃系统进行的一项全面的分子动力学模拟研究，N范围在3（丙烷）和8（辛烷值）之间，检查了熔点，密度，分子内构象积分，翻译和旋转运动中的奇数效应。我们观察到这些特性中的奇数交替，但是除构象顺序外，赫普烷（n = 7）表现出异常行为。我们的模拟还显示了分别在熔融点下方和上方的旋转和翻译动力学中存在奇数行为。结果突出了分子形状的作用和密度及其相互作用的变化在奇数效应的起源中。
Alternation in various properties of n-alkanes (CnH2n+2) as a function of carbon content (n) is termed odd-even effect. Here, we report a comprehensive molecular dynamics simulation study on n-alkane systems carried out with n ranging between 3 (propane) and 8 (octane), examining the odd-even effect in melting point, density, intramolecular conformational ordering, translational and rotational motion. We observe an odd-even alternation in these properties, but with heptane (n = 7) exhibiting anomalous behavior for all except conformational ordering. Our simulations also show the presence of odd-even behavior in rotational and translational dynamics, below and above the melting point, respectively. The results highlight the role of both molecular shape and the variation in density and their interplay in the origins of the odd-even effect.
