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首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Water adsorption on surface-modified cellulose nanocrystals
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APS -APS March Meeting 2017 - Event - Water adsorption on surface-modified cellulose nanocrystals

机译：APS -APS 2017年3月会议-活动-表面改性纤维素纳米晶体上的水吸附

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Cellulose nanocrystals (CNCs) have attracted much attention as a fillerphase for polymer nanocomposites due to their impressive mechanicalproperties, low cost, and environmental sustainability. Despite their promisefor this application, there are still numerous obstacles that prevent optimalperformance of CNC--polymer nanocomposites, such as poor filler dispersion andhigh levels of water absorption. One way to mitigate these negative effects isto modify CNC surfaces. Computational approaches can be utilized to obtain directinsight into the properties of modified CNC surfaces and probe the interactions ofCNCs with other materials to facilitate the experimental design of nanocomposites.We use atomistic grand-canonical Monte Carlo simulations to study how surfacemodification of ion-exchanged sulfated cellulose nanocrystals (Na-CNCs) impactswater adsorption. We find that methyl(triphenyl)phosphonium-exchanged CNCs adsorbless water than Na-CNCs at the same relative humidity, supporting recent experimentaldynamic vapor sorption measurements. By characterizing the distribution and configuration of water molecules near the modified CNC surfaces we determine how surface modifications disrupt CNC--water interactions.
机译：纤维素纳米晶体（CNC）由于其令人印象深刻的机械性能，低成本和环境可持续性而作为聚合物纳米复合材料的填充相备受关注。尽管有其应用前景，但仍有许多障碍阻碍CNC聚合物纳米复合材料的最佳性能，例如填料分散性差和吸水率高。减轻这些负面影响的一种方法是修改CNC表面。可以利用计算方法来直接了解改性的CNC表面的特性，并探索CNC与其他材料的相互作用，以促进纳米复合材料的实验设计。纳米晶体（Na-CNCs）影响水的吸附。我们发现在相同的相对湿度下，与Na-CNC相比，甲基（三苯基））交换的CNCs无吸附水，支持最近的实验动态蒸气吸附测量。通过表征改性后的CNC表面附近水分子的分布和构型，我们可以确定表面改性如何破坏CNC与水的相互作用。

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