Fig. 2: Molecular dynamics simulation of salt-assisted assembly of MXene on PDMS.
From: Universal salt-assisted assembly of MXene from suspension on polymer substrates
a Contact angle (CA) of the 0.01 and 3 mol L−1 NaCl solutions on Na-Ti3C2Tx (left - experiment; right - MD simulation). Scale bars, 100 μm. b Illustration of the MD model (red - O; blue - Na+; green - Cl−; yellow - Ti; black - C; cyan - PDMS). c System potential energy variations during the 1st (MXene-PDMS) and 2nd (MXene-MXene) assembly processes in pure water and 3 mol L−1 NaCl solution environment. The error bars represent the standard deviation calculated using energy outputs from the last three-quarters of the MD simulation runtime. d Evolution of the electric double layer (EDL) at four representative gap distances of the MXene nanosheets, where curves show the molar densities of water molecules (top), Na+ ions (middle), and Cl- ions (bottom) in the presence of a 3 mol L−1 NaCl solution. The Z-coordinate starts from the center of the nanosheets at every gap distance. The MXene models in the top panel show the MXene inter-surface locations for which the EDLs inside the MXene nanosheets are evaluated.
