In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles
In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles
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DOI：
10.1021/acscentsci.9b00974
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发表时间：
2020-01
影响因子：
18.2
通讯作者：
T. Morozova;Victoria E Lee;N. Bizmark;S. Datta;R. Prud’homme;A. Nikoubashman;Rodney D. Priestley
中科院分区：
文献类型：
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作者：
T. Morozova;Victoria E Lee;N. Bizmark;S. Datta;R. Prud’homme;A. Nikoubashman;Rodney D. Priestley
建立在理论和实验相结合的新技术平台上，使Janus胶体的设计能够精确地控制表面各向异性和两亲性，可能会导致下一代表面活性剂、光子或声子材料和涂料的颠覆性变革。在这里，我们利用分子动力学(MD)模拟来指导通过闪光纳米沉淀(FNP)来合理设计两亲性聚合物Janus胶体，这种方法能够在不降低可扩展性的情况下生产具有复杂结构的胶体。在硅胶设计的帮助下，我们在实验中表明，可以使用疏水均聚物的独特混合物和添加两亲性嵌段共聚物来生产两亲性Janus胶体。胶体的最终结构取决于每个均聚物的质量分数以及嵌段共聚物添加剂的浓度和组成。为了确认胶体的表面活性，我们展示了它们稳定Pickering乳液的潜力。这种模拟和实验的混合方法为工业规模设计和制造复杂的聚合物胶体提供了一条途径。
A new technology platform built on the integration of theory and experiments to enable the design of Janus colloids with precision control of surface anisotropy and amphiphilicity could lead to a disruptive transformation in the next generation of surfactants, photonic or phononic materials, and coatings. Here, we exploit molecular dynamics (MD) simulations to guide the rational design of amphiphilic polymer Janus colloids by Flash NanoPrecipitation (FNP), a method capable of the production of colloids with complex structure without the compromise of reduced scalability. Aided by in silico design, we show in experiments that amphiphilic Janus colloids can be produced using a unique blend of hydrophobic homopolymers and the addition of an amphiphilic block copolymer. The final structure of the colloids depends on the mass fraction of each homopolymer as well as the concentration and composition of the block copolymer additive. To confirm the surface activity of the colloids, we demonstrate their potential to stabilize Pickering emulsions. This hybrid approach of simulations and experiments provides a pathway to designing and manufacturing complex polymeric colloids on an industrial scale.