Humidity-dependent CO2 capture in ultraporous MOF-177: Insights from hybrid GCMC/MD simulations

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-08-06 DOI:10.1016/j.comptc.2025.115419

Bishwas Adhikari , Aabiskar Bhusal , Qian Sun , Kapil Adhikari

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Abstract

With rising atmospheric CO₂ levels, the need for efficient adsorbent materials has become increasingly important. Among all the porous materials, metal-organic frameworks (MOFs) are gaining considerable attention because of their large surface area, tunable pore sizes, and diverse chemical and physical properties. In this study, we used hybrid Grand Canonical Monte Carlo and Molecular Dynamics (GCMC/MD) simulations in LAMMPS to explore CO₂ adsorption and diffusion in MOF-177 under varying pressures, temperatures, and humidity levels. CO₂ uptake increased from 17.19 to 26.92 mmol/g (56.6 %) as pressure rose from 10 to 100 bar. Adsorption decreased by 30.1 % when temperature increased from 298 K to 318 K due to enhanced molecular motion. The diffusion coefficient dropped exponentially with pressure but increased with temperature. At 15 wt% humidity, CO₂ adsorption decreased by 12.5 % due to competition with water, which also reduced diffusion. These findings help to understand CO₂ sequestration under realistic conditions.

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超多孔MOF-177中依赖湿度的二氧化碳捕获：来自混合GCMC/MD模拟的见解

随着大气中二氧化碳浓度的上升，对高效吸附剂材料的需求变得越来越重要。在所有多孔材料中，金属有机骨架（mof）因其具有较大的表面积、可调节的孔径以及多种化学和物理性质而受到广泛关注。在这项研究中，我们在LAMMPS中使用混合大规范蒙特卡罗和分子动力学（GCMC/MD）模拟来探索不同压力、温度和湿度水平下MOF-177中CO2的吸附和扩散。当压力从10 bar增加到100 bar时，CO2吸收量从17.19增加到26.92 mmol/g（56.6%）。当温度从298 K增加到318 K时，由于分子运动增强，吸附下降了30.1%。扩散系数随压力呈指数下降，随温度升高而增大。在15 wt%的湿度下，由于与水的竞争，二氧化碳的吸附减少了12.5%，这也减少了扩散。这些发现有助于了解现实条件下的二氧化碳固存。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.