Odd-even effect in n-alkane systems: A molecular dynamics study
I. Dhiman, Marcella C. Berg, Loukas Petridis, Jeremy C Smith, S. Gautam
备注：
22 pages, first 16 constituting the main, followed by 6 more of supplementary material. 5 figures and 1 Table in the main, 6 figures and 1 Table in the supplementary material
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.
Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation
Shanghai Jiao Tong University（上海交通大学）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Purdue University（普渡大学）
Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modelling density: Application to linear and light branched alkanes
Binding Energies for Successive Addition Reaction of .OH with C60 : A Laboratory for Testing Frontier Molecular Orbital Theory
研究了富勒烯C60上OH的连续加成反应。我们确认，最低能量的异构体的C60（OH）n形成一个带的羟基基团的赤道周围的C60，但问的问题是什么支配的相对稳定性的取代在不同的碳？基于Mulliken布居分析，从概念密度泛函理论、前线分子轨道理论、电荷和自旋密度等方面分析了影响区域选择性的因素。我们证实.OH是一个亲电自由基，它与C_（60）的连续反应受电荷和轨道控制。这被认为是特别的情况下，除了奇数C60（OH）2 m +1富勒烯醇，但也看到从福井函数和对偶描述符分析偶数C60（OH）2 m富勒烯醇。特别感兴趣的是凝聚自由基Fukui函数f0提供关于甚至C60（OH）2 m富勒烯醇与OH的反应性的信息的能力，当自旋密度为零时，并且观察到对偶描述符的符号的解释取决于是否对偶数C60（OH）2 m富勒烯醇或自旋-对奇数C60（OH）2 m +1富勒烯醇进行无限制计算。
Chemical Reaction Rates for Systems with Spin-Orbit Coupling and an Odd Number of Electrons: Does Berry's Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?
