Diffusion study of chloride and binding of water in concrete pore by molecular dynamics simulation using LAMMPS

Abstract

As for the communication between concrete and the particles, the surface shows Cl− shock and Na adsorption. With expanded particle focus, the solid adsorption capacity for Cl− is upgraded as a result of a detailed overview of the dynamic molecular simulation studies examining the chloride diffusion coefficient. Different characteristics of the diffusion process, including molecular models, system-size effects, temperature, and pressure conditions, and the type of protection, are discussed. This paper focus on Molecular Dynamic Simulation to determine the diffusion coefficient of chloride ion and water molecules in concrete. The diffusion coefficient for NaCl salt obtained 6.60178x10-10m2/s and the diffusion coefficient for CaCl2 salt obtained 7.29305x10-10m2/s. So, the average chloride diffusion coefficient 6.9475x10-10m2/s. Diffusion coefficient obtained from graph 5.562x10-10m2/s. Diffusion coefficients for water molecules for NaCl solution are 6.125x10-10m2/s, 6.85x10-10m2/s, 1.044x10-10m2/s, 8.525x10-10m2/s, 6.25x10-10m2/s. diffusion coefficient of water molecules in CaCl2 solution are 4.5x10-10m2/s, 6.725x10-10m2/s, 1.254x10-10m2/s, 7.725x10-10m2/s, 1.3x10-10m2/s. Average value obtained for water molecule diffusion are 4.545x10-10m2/s, 7.4062x10-10m2/s and 1.149x10-10m2/s. This diffusion of chloride effects the binding of water in concrete pore.