The Inhibition of Sodium Carboxymethyl Cellulose on Calcite Growth by Molecular Dynamics Simulation

Abstract

AbstractSodium carboxymethyl cellulose (SCMC) effectively inhibits the growth of calcium carbonate fouling. In this work, molecular dynamics simulation is used to reveal the antifouling mechanism between SCMC and calcite surface. The configuration, radial distribution function, interaction energy between SCMC and calcite surface, and ability of SCMC to replace water molecules are analyzed. The results indicate that SCMC molecules regularly appear in the vicinity of 2.3 Å near the calcite surface for the different concentrations, and a strong interaction exists between them. The probability of SCMC appearing at ≈2.3 Å from the crystal surface increases with the SCMC concentration, and more SCMC molecules are adsorbed on calcite surface. Moreover, the interaction between SCMC and calcite surface increases with the increase of SCMC concentrations, and the SCMC molecules exhibit strong ability to drive water molecules on calcite surface. The binding energy between three calcite surfaces and SCMC from strong to weak follows the order: (1‐10) > (104) > (110).