XU Yao, LIU Yuelong, LIU Gousheng. Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface[J]. CIESC Journal, 2014, (12): 4814-4822.
XU Yao, LIU Yuelong, LIU Gousheng. Molecular dynamics simulation of water molecules adsorbed at muscovite (001) surface[J]. CIESC Journal, 2014, (12): 4814-4822.DOI: 10.3969/j.issn.0438-1157.2014.12.023.
microscopic phenomena of solid/liquid interface are crucial in flotation process. A molecular dynamics simulation is performed with PCFF_phyllosilicates force field to study the adsorption of water molecules on the muscovite surface
and atomic density profiles
hydrogen bond profiles
radical distribution function
mean squared displacement and density field are calculated. Results show that at a surface with water coverage larger than 1
the number of water molecules in the first three layers near the muscovite (001) surface will be stable with the increase of water molecules; water molecules closed to the surface represent much more ordering than those far from the surface; "solid effect" in the microscopic phenomena in the water solution is stressed by change trends of atomic density profiles and hydrogen bond profiles. It is found that K+ have poor mobility
especially in the z direction
and the stability of [Si4Al2]-K+ structure is proven via the density field of K+.