Fig. 3: MD simulations on the stability of 2D COF under different conditions.
From: Reversible shape memory two-dimensional covalent organic frameworks
a The enthalpy of pure COF as a function of the incline angle in the 2 × 2 unit cell (5 COF layers), which is defined as the angle between [001] direction and/or [100]/[010] direction (inset). b The enthalpy of COF with different numbers of adsorbed THF molecules under different incline angles. c The average interaction energies between THF molecules and COF in (b). d The enthalpy of COF with different concentrations of adsorbed H2O molecules under different incline angles. e Snapshots of MD simulations of COF + H2O systems corresponding to those denoted in (d). f The average hydrogen bond strength in the COF + H2O systems in (d). g Synchrotron radiation XRD pattern of ice, TAPT-TFPA AA, TAPT-TFPA AA H2O wetted, TAPT-TFPA Inclined, TAPT-TFPA Inclined H2O wetted. h Average positron annihilation lifetime of water-wetted TAPT-TFPA COF as a function of temperature. i Stacking phase diagram of COFs. inset: AA stacking and inclined stacking phases.
