Radiom Milad, Maroni Plinio, Wesolowski Tomasz A
Department of Inorganic and Analytical Chemistry, University of Geneva, Quai Ernest-Ansermet 30, 1205, Geneva, Switzerland.
School of Chemical Science and Engineering, KTH Royal Institute of Technology, Drottning Kristinas väg 51, 10044, Stockholm, Sweden.
J Mol Model. 2018 Jan 8;24(1):36. doi: 10.1007/s00894-017-3572-9.
Using MP2, CCSD, and B3LYP methods of computational chemistry, we show length dependence in the intrinsic elastic properties of short alkane fragments. For isolated alkane fragments of finite length in the gas phase and zero temperature, the intrinsic elasticity constants are found to vary with the number of carbon atoms and its parity. From extrapolation of the elasticity constants calculations to infinite chain length, and by comparing with in-situ elasticity constant of single poly(ethylene) molecule obtained with atomic force microscopy, we estimate the softening effect of environment on the extension response of the polymer.
使用计算化学的MP2、CCSD和B3LYP方法，我们展示了短链烷烃片段固有弹性性质中的长度依赖性。对于气相中有限长度且温度为零的孤立烷烃片段，发现其固有弹性常数随碳原子数及其奇偶性而变化。通过将弹性常数计算外推至无限链长，并与通过原子力显微镜获得的单个聚乙烯分子的原位弹性常数进行比较，我们估算了环境对聚合物拉伸响应的软化效应。
