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<p>The adsorption and movement of Carbon dioxide (CO₂) within the Metal–Organic Framework -303 (MOF-303) were systematically investigated using Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations over temperatures ranging from 273 to 333&#xa0;K and pressures from 0 to 30&#xa0;bar. The results show that MOF-303 has a strong affinity for CO<sub>2</sub> at low pressures, arising from favorable interactions with aluminium-oxo nodes and nitrogen-containing linkers, while CO₂ uptake at higher pressures is mainly controlled by pore filling. The isosteric heat of adsorption calculated using both fluctuation-based and Clausius-Clapeyron approaches confirms the predominance of physisorptive interactions, thereby indicating favorable reversibility for CO<sub>2</sub> capture applications. Henry coefficient decreases systematically with increasing temperature, further confirming the exothermic process of CO<sub>2</sub> adsorption. Molecular dynamics simulations show that CO<sub>2</sub> diffusion increases with temperature and decreases with pressure, reflecting the competing effects of thermal motion and pore occupancy. Radial distribution function analysis indicates preferential CO<sub>2</sub> adsorption near aluminium-oxo nodes and nitrogen-rich sites at low loadings, with reduced site specificity at elevated temperatures. Overall, these results establish that MOF-303 combines strong CO<sub>2</sub> uptake with adequate molecular mobility, highlighting its potential for CO<sub>2</sub> capture, separation and pressure swing applications.</p>

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Interplay between CO₂ adsorption strength and molecular mobility in MOF-303: a grand canonical monte carlo and molecular dynamics study

  • 期刊论文

  • 发表日期：

    2026年7月11日

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  • Subhayu Choudhury,
  • Sakti Pada Shit,
  • Sudipta Pal,
  • Esa Bose

摘要

The adsorption and movement of Carbon dioxide (CO₂) within the Metal–Organic Framework -303 (MOF-303) were systematically investigated using Grand Canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations over temperatures ranging from 273 to 333 K and pressures from 0 to 30 bar. The results show that MOF-303 has a strong affinity for CO2 at low pressures, arising from favorable interactions with aluminium-oxo nodes and nitrogen-containing linkers, while CO₂ uptake at higher pressures is mainly controlled by pore filling. The isosteric heat of adsorption calculated using both fluctuation-based and Clausius-Clapeyron approaches confirms the predominance of physisorptive interactions, thereby indicating favorable reversibility for CO2 capture applications. Henry coefficient decreases systematically with increasing temperature, further confirming the exothermic process of CO2 adsorption. Molecular dynamics simulations show that CO2 diffusion increases with temperature and decreases with pressure, reflecting the competing effects of thermal motion and pore occupancy. Radial distribution function analysis indicates preferential CO2 adsorption near aluminium-oxo nodes and nitrogen-rich sites at low loadings, with reduced site specificity at elevated temperatures. Overall, these results establish that MOF-303 combines strong CO2 uptake with adequate molecular mobility, highlighting its potential for CO2 capture, separation and pressure swing applications.