论文标题
精心设计的 - 金属有机框架的模拟吸附等温线的探索性数据库
CRAFTED -- An exploratory database of simulated adsorption isotherms of metal-organic frameworks
论文作者
论文摘要
大规范蒙特卡洛是进行分子级模拟并协助纳米多孔材料进行气体捕获应用的重要方法。这些模拟基于使用力场和部分电荷来建模吸附剂分子与固体框架之间的相互作用。力场参数和部分费用的选择可以显着影响获得的结果，但是，很少有数据库可用于支持全面的影响评估。在这里，我们提供了一个从核心MOF 2014数据库中获取的726个金属有机框架上的CO2和N2吸附等温线的模拟数据库。我们使用两个力场（UFF和Dreiding），四个部分电荷方案（无电荷，QEQ，EQEQ和DDEC）和三个温度（273，298，323 K）进行了模拟。所得的等温线组成了电荷依赖性，可重复的，可访问的，依赖力场和温度依赖性的探索性探索性数据库（精心设计）。
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 application. 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 CO2 and N2 adsorption isotherms on 726 metal-organic frameworks taken from the CoRE MOF 2014 database. We performed simulations with two force fields (UFF and DREIDING), four partial charge schemes (no charge, Qeq, EQeq, 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.
