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首页> 外文期刊>Crystal growth & design >Controlling the morphology of BaCO_3 aggregates by carboxymethyl cellulose through polymer induced needle-stacking self-assembly
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Controlling the morphology of BaCO_3 aggregates by carboxymethyl cellulose through polymer induced needle-stacking self-assembly

机译：羧甲基纤维素通过聚合物诱导的针堆自组装控制BaCO_3聚集体的形貌

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摘要

Inspired by mineralization in biological organisms, fabrication of higher ordered inorganic crystals induced by polymer chains has received much attention. In our present work, we made use of a widely used industrial material, carboxymethyl cellulose (CMC), to mediate the nucleation and growth of barium carbonate (BaCO_3). We calculated the interactions between CMC chains and crystalline needle-like units of BaCO_3 by molecular dynamic simulation, concluding that the (111) face of crystalline units is the most favorable face for CMC chains to attach onto. Based on the simulation results and the time-resolved experiments, we suggested the dumbbell-like BaCO_3 aggregates formed via polymer induced stacking of needle-like units. More importantly, we realized control over the morphology of aggregates from dumbbell-like to spherical particles by simply adjusting the polymer concentration. By clarifying the aggregation mechanism mediated by polymer chains, we demonstrate here not only a simple method to fabricate BaCO _3 particles with controllable morphologies but also a reference work which may serve the exploration of the mechanism in biomineralization.
机译：受生物有机体矿化的启发，由聚合物链诱导的高阶无机晶体的制备受到了广泛关注。在我们目前的工作中，我们利用了广泛使用的工业材料羧甲基纤维素（CMC）来介导碳酸钡（BaCO_3）的形核和生长。我们通过分子动力学模拟计算了CMC链与BaCO_3的结晶针状单元之间的相互作用，认为结晶单元的（111）面是CMC链最容易附着的面。根据模拟结果和时间分辨实验，我们建议通过聚合物诱导的针状单元堆叠形成哑铃状BaCO_3聚集体。更重要的是，通过简单地调整聚合物浓度，我们实现了对从哑铃状到球形颗粒的聚集体形态的控制。通过阐明由聚合物链介导的聚集机理，我们在此不仅证明了一种制备具有可控形态的BaCO _3颗粒的简单方法，而且还提供了可用于探索生物矿化机理的参考工作。

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