IBM Research, Av. República do Chile, 330, CEP 20031-170, Rio de Janeiro, RJ, Brazil.
Department of Organic Chemistry, Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, Brazil.
Sci Data. 2023 Apr 20;10(1):230. doi: 10.1038/s41597-023-02116-z.
Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture applications. These simulations are based on the use of force fields and partial charges to model the interaction between the adsorbent molecules and the solid framework. The choice of the force field parameters and partial charges can significantly impact the results obtained, however, there are very few databases available to support a comprehensive impact evaluation. Here, we present a database of simulations of CO and N adsorption isotherms on 690 metal-organic frameworks taken from the CoRE MOF 2014 database. We performed simulations with two force fields (UFF and DREIDING), six partial charge schemes (no charges, Qeq, EQeq, MPNN, PACMOF, and DDEC), and three temperatures (273, 298, 323 K). The resulting isotherms compose the Charge-dependent, Reproducible, Accessible, Forcefield-dependent, and Temperature-dependent Exploratory Database (CRAFTED) of adsorption isotherms.
大正则蒙特卡罗模拟是一种重要的分子水平模拟方法，可用于辅助研究和开发用于气体捕获应用的纳米多孔材料。这些模拟基于使用力场和部分电荷来模拟吸附剂分子与固体骨架之间的相互作用。然而，用于支持全面影响评估的力场参数和部分电荷数据库非常少。在这里，我们提供了一个从 CoRE MOF 2014 数据库中提取的 690 种金属有机骨架上 CO 和 N 吸附等温线模拟的数据库。我们使用两种力场（UFF 和 DREIDING）、六种部分电荷方案（无电荷、Qeq、EQeq、MPNN、PACMOF 和 DDEC）和三种温度（273、298 和 323 K）进行了模拟。由此产生的等温线构成了吸附等温线的依赖于电荷、可重现、可访问、依赖于力场和依赖于温度的探索性数据库（CRAFTED）。
