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

Abstract

Sodium 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).

Atomistic simulations of nucleation and growth of CaCO3 with the influence of inhibitors: A review

“…According to the results of the atomistic simulation, the surface energy of () is at least 0.3 J/m 2 lower than any of the other surfaces [230] . However, the calcite (), (), and () surfaces are also included in some studies, [231–233] as they are regarded as the main growth surfaces of calcite, which attract Ca 2+ and ions more strongly and form () in the end.…”

“…However, organic inhibitors can cover the crystal surface, block the active growth sites, reduce the direct contact between surfaces and the CaCO 3 solution, and thus retard the crystal growth. A large number of simulation studies have explored the adsorption properties of high molecular weight organic inhibitors, such as carboxylic acid (PAA, [256] PESA, [107] and HPMA [153] ), amino acids (PASP [257] ), phosphonic acids (PBTCA, [258] PPEI, [259] and BHTPMP [260] ), sulfonate (PSS [261] ), polysaccharides (CMI, [108] PCH, [262] and GlcN [263] ), and cellulose derivatives (SCMC [232] ) on calcite surfaces. However, because of the paucity of accurate FF, nearly all the studies use the general FFs, for example, COMPASS, [104] to simulate the whole system including not only the organic adsorbates but also the calcite substrates.…”

“…Although the capability of these general‐purpose FFs in reproducing mineral surface is still questionable, some qualitative results can also be used to analyze the suppression property of organic inhibitors. For example, as shown in Figure 9b, Zhao et al [232] . suggested that the sodium carboxymethyl cellulose (SCMC) absorbed on the calcite surface distorts the surface structure, thereby making the surface not conducive to the continuous growth of crystal.…”

Synthesis, Performance and Mechanism of an Anionic Scale Inhibitor in a Salt System

“…The authors have cited additional references within the Supporting Information [50–59] . The supporting information contains the experimental details, including some experimental methods and preliminary work.…”

Study on Anti-Scale and Anti-Corrosion of Polydopamine Coating on Metal Surface

“…Therefore, the weak interaction between the PDA coating and water molecules leads to the absence of a dense water adsorption layer. The adsorption strength can be expressed by the interaction energy [40]. In order to reveal the interaction between the PDA coating and CaCO 3 , the interaction energy between CaCO 3 and the Fe plate with or without the PDA coating, as well as water adsorption layer at the initial moment, is calculated according to Equation (4), and the results are shown in Figure 10.…”