Dataset for "Modeling 129Xe NMR chemical shift sensitivity in carbon nanotube systems"

This dataset supports the publication "Modeling 129Xe NMR chemical shift sensitivity in carbon nanotube systems." It contains the sampled potentials, scripts, and simulation data required to reproduce and extend the results presented in the article. The "potentials" folder, "static_reference_calculations.tar.gz", and each of the compressed folders in "simulations" contain their own README with details about the folder structure and the included files.

The "potentials" folder contains the sampled potential files, the full potentials covering a chiral pitch of at least 8.5 Å (used to obtain the main results), and scripts for interpolating potentials to accelerate Monte Carlo (MC) simulations.

The "simulations" folder provides all necessary inputs and scripts for running both Monte Carlo (MC) and molecular dynamics (MD) simulations. Outputs are also included for the one-Xenon simulations.

The "static_reference_calculations.tar.gz" archive includes the input files for the static reference calculations presented in the ESI of the publication. These calculations cover Xe clustering at the groove site of a two-nanotube bundle and configurations with multiple Xe atoms confined within a single CNT.

本数据集用于支撑论文《碳纳米管体系中¹²⁹Xe核磁共振（NMR）化学位移敏感性的建模》的发表工作。本数据集包含复现并拓展该论文所述成果所需的采样势能文件、脚本代码与仿真数据。「potentials」文件夹、「static_reference_calculations.tar.gz」压缩包，以及「simulations」目录下的所有压缩子文件夹，均自带README文件，用于说明对应目录的结构与内含文件详情。

「potentials」文件夹内含采样势能文件、覆盖至少8.5埃手性螺距的完整势能文件（用于获取论文核心成果），以及用于插值势能以加速蒙特卡洛（MC）仿真的脚本代码。

「simulations」文件夹提供了运行蒙特卡洛（MC）与分子动力学（MD）仿真所需的全部输入文件与脚本代码，同时附带单氙原子仿真的输出结果。

「static_reference_calculations.tar.gz」压缩包包含该论文电子补充材料（ESI）中所述静态参考计算的输入文件。此类计算涵盖双纳米管束凹槽位点处的氙原子团簇，以及单根碳纳米管（CNT）内受限多氙原子的构型场景。