Atomic Force Microscopy and Molecular Dynamics Simulations for Study of Lignin Solution Self-Assembly Mechanisms in Organic-Aqueous Solvent Mixtures.,ChemSusChem

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Atomic Force Microscopy and Molecular Dynamics Simulations for Study of Lignin Solution Self-Assembly Mechanisms in Organic-Aqueous Solvent Mixtures.
ChemSusChem ( IF 7.5 ) Pub Date : 2020-01-17 , DOI: 10.1002/cssc.201903132
Jingyu Wang ₁ , Yong Qian _{1,

2} , Libo Li ₁ , Xueqing Qiu _{1,

2}

Affiliation

Lignin‐based nanomaterials fabricated by solution self‐assembly in organic–aqueous solvent mixtures are among the most attractive biomass‐derived products. To accurately control the structure, size, and properties of lignin‐based nanomaterials, it is important to achieve fundamental understanding of its dissolution and aggregation mechanisms. In this work, atomic force microscopy (AFM) and molecular dynamics (MD) simulations are employed to explore the dissolution and aggregation behavior of enzymatic hydrolysis lignin (EHL) in different organic–aqueous solvent mixtures at molecular scale. EHL was found to dissolve well in appropriate organic–aqueous solvent mixtures, such as acetone–water mixture with a volume ratio of 7:3, whereas it aggregated in pure water, ethanol, acetone, and tetrahydrofuran. The interactions between the EHL‐coated AFM probe and the substrate were 1.21±0.18 and 0.75±0.35 mN m⁻¹ in water and acetone, respectively. In comparison, the interaction decreased to 0.15±0.08 mN m⁻¹ in acetone–water mixture (7:3 v/v). MD simulations further indicate that the hydrophobic skeleton and hydrophilic groups of lignin could be solvated by acetone and water molecules, respectively, which significantly promoted its dissolution. Conversely, only the hydrophobic skeleton or the hydrophilic groups were solvated in organic solvent or water, respectively, inducing serious aggregation of lignin.

中文翻译：

原子力显微镜和分子动力学模拟，用于研究有机溶剂混合物中木质素溶液的自组装机理。

在有机-水溶剂混合物中通过溶液自组装制造的木质素基纳米材料是最有吸引力的生物质衍生产品。要精确控制木质素基纳米材料的结构，尺寸和性能，重要的是要对其溶解和聚集机理有基本的了解。在这项工作中，原子力显微镜（AFM）和分子动力学（MD）模拟被用来探索酶水解木质素（EHL）在不同有机-水性溶剂混合物中的分子规模溶解和聚集行为。人们发现EHL可以很好地溶解在适当的有机-水性溶剂混合物中，例如体积比为7：3的丙酮-水混合物，而在纯水，乙醇，丙酮和四氢呋喃中聚集。N m ^-1分别在水和丙酮中。相比之下，在丙酮-水混合物（7：3 v / v）中，相互作用降低至0.15±0.08 m N m ^-1。MD模拟进一步表明，木质素的疏水骨架和亲水基团可以分别被丙酮和水分子溶剂化，这大大促进了其溶解。相反，仅疏水性骨架或亲水性基团分别在有机溶剂或水中被溶剂化，引起木质素的严重聚集。

更新日期：2020-01-17

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