Free energies of CO2∕H2 capture by p-tert-butylcalix[4]arene: A molecular dynamics study

摘要: The interactions of CO2∕H2 with p-tert-butylcalix[4]arene (TBC4) were studied using potential mean force (PMF) and free energy perturbation approaches. To the best our knowledge, present work is one first to employ constrained approach evaluate solute selectivity by TBC4 molecule. computed PMFs for interaction a single molecule establish that CO2 open end cage structure attractive while H2 repulsive. Free calculations performed same two guest molecules pair facing used as representative model found in molecular solid. At low temperature, both have favorable pair, being considerably greater. These results are agreement recent experimental data showing considerable uptake at moderate pressures.