Sodium carboxymethyl cellulose (SCMC) effectively inhibits the growth of calcium carbonate (CaCO₃) scale. In order to investigate the effect of temperature on the scale inhibition of SCMC, dynamics simulations were carried out for the amorphous calcium carbonate and crystal calcite system based on molecular dynamics simulation. The effect of temperature on the scale inhibition mechanism of SCMC has been revealed. The results show that the mechanism of interaction between CaCO₃ and SCMC was mainly composed of electrostatic interactions and hydrogen bond. The scale inhibition efficiency of SCMC in two different growth stages increases with the increasing temperature in the range from 303 K to 323 K. In the solution system of SCMC and amorphous CaCO₃, SCMC is easy to react with free calcium ions in solution, which reduces the amount of freedom in the solution and prevents the formation of calcium carbonate. However, in the solution system of SCMC and calcite, the energy of binding between SCMC and calcite plane increases with the increase of temperature, which makes SCMC adsorbed on the surface of calcite crystal and hinders the regular growth of calcite crystal.

中文翻译：

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基于分子动力学模拟的羧甲基纤维素钠在不同生长阶段的规模抑制

羧甲基纤维素钠（SCMC）有效抑制碳酸钙（CaCO ₃）垢的生长。为了研究温度对SCMC阻垢作用的影响，基于分子动力学模拟对无定形碳酸钙和方解石体系进行了动力学模拟。已经揭示了温度对SCMC的阻垢机理的影响。结果表明，CaCO ₃与SCMC的相互作用机理主要由静电相互作用和氢键组成。在温度从303 K到323 K的范围内，SCMC在两个不同生长阶段的阻垢效率随着温度的升高而增加。在SCMC和无定形CaCO ₃的溶液体系中SCMC易于与溶液中的游离钙离子发生反应，从而减少了溶液中的自由度并防止了碳酸钙的形成。然而，在SCMC与方解石的溶液体系中，SCMC与方解石平面之间的结合能随着温度的升高而增加，这使得SCMC吸附在方解石晶体表面，阻碍了方解石晶体的规则生长。