Open AccessComputational Simulation about the Impact of High Voltage Electrostatic Field on Crystallization of Calcium Carbonate Aqueous Solution
Author(s) -
D. F. Wang,
Dong Dong Meng,
Xin Cui,
F. J. Wang,
Y. Liu
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/744/1/012015
Subject(s) - crystallization , calcium carbonate , aqueous solution , electric field , diffusion , crystal (programming language) , molecular dynamics , ion , electrostatics , chemical physics , chemistry , calcium , carbonate , scaling , molecule , inorganic chemistry , computational chemistry , thermodynamics , organic chemistry , geometry , physics , mathematics , quantum mechanics , computer science , programming language
Computational simulation method was used in two models of calcium carbonate aqueous solution to explore the mechanism of anti-scaling under electrostatic field on the molecular level. The binding energy between the surface and ions indicated that the surface (104) was more favorable for the growth of the new crystal, while it was much easier to decompose under field strength 1300 V/m. The diffusion coefficients of Ca 2+ and CO 3 2- revealed that the chemical reaction of Ca 2+ and CO 3 2- ions in Model-II was much difficult to form calcium carbonate crystal under electrostatic field. The hydration degree of Ca 2+ with O atoms from water molecules showed that the electric field could enhance the hydration degree of Ca 2+ under certain field length, hence preventing the chemical reaction with CO 3 2- to produce crystal. In short, the scale inhibition effect under electrostatic field in Model-II was much better.