Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes**,ChemPhysChem

当前位置： X-MOL 学术 › ChemPhysChem › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes**
ChemPhysChem ( IF 2.3 ) Pub Date : 2021-09-06 , DOI: 10.1002/cphc.202100489
Patrick Melix _{1,

2} , Thomas Heine _{3,

4}

Affiliation

Calculating ¹³C NMR line shapes from MD simulations is a cost-effective way to gain insight into the dynamics of adsorbed CO₂ using the experimentally observed line shape broadening. A simple to use Python library capable of calculating NMR line shapes from trajectories is presented and applied to systems of CO₂ adsorbed in the pillared layer Metal-Organic Framework DUT-8(Ni), which exhibit specific NMR line shapes depending on the size of the framework crystals.

中文翻译：

通过模拟 NMR 线形研究 CO2 定向动力学**

从 MD 模拟计算¹³ C NMR 线形是一种使用实验观察到的线形展宽来深入了解吸附 CO _{2动力学的经济有效的方法。}提出了一个简单易用的 Python 库，该库能够从轨迹计算 NMR 线形，并将其应用于吸附在柱状层金属有机框架 DUT-8(Ni) 中的 CO ₂系统，其表现出特定的 NMR 线形，具体取决于框架晶体。

更新日期：2021-09-06

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11