Molecular dynamics study with COMPASS II forcefield on nucleation and growth mechanism of sodium chloride in supercritical water

Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na2SO4/K2SO4 Solution in Supercritical Water

“…Radial distribution functions (RDFs) and coordination number ( n ) represent the distribution probability of selected particles in the spherical space and are commonly used to describe the structure distribution of the micro system and the disorder degree of structure. The corresponding calculation expression is presented by eq 2 g ( r ) = V N · n ( r , d r ) 4 π r 2 0.25em normald r where V stands for the system volume (Å 3 ), N means the amount of atoms in the system, and n ( r , d r ) refers to the amount of atoms in the radius ranging from r to r + d r (Å). RDFs explain the interaction of water molecules and ions to some extent as well.…”

“…The COMPASS II force field (version 2.8) 19 was adopted at different temperatures and pressures. Li et al 20 simulated the nucleation process of NaCl in supercritical water using the COMPASS II force field, and they found that the nucleation process can be divided into three stages and calculated the nucleation rate to be 10 36 m −3 •s −1 . The simulations were performed for the NPT ensemble consisting of 1114 molecules.…”