在溶剂控制的提取和沉过程中,西兰的分子尺度行为
Qixuan Lin1, Qiwen Zhan1, Yue Wu1
1State Key Laboratory of Pulp and Paper Engineering, School of Light Industry and Engineering, South China University of Technology, Guangzhou 510640, China. renjunli@scut.edu.cn.
Physical chemistry chemical physics : PCCP
|August 25, 2023
概括
分子动力学模拟显示了半纤维素是如何溶解和沉的. 这项研究阐明了分子结构对可溶性和保存的影响,有助于高效的生物质提炼.
科学领域:
- 生物质的价值化 生物质的价值化
- 计算化学的计算化学
- 聚合物科学 聚合物科学
背景情况:
- 用溶剂控制的提取和沉是将半纤维素从基纤维素生物质中分离出来的关键.
- 半纤维素溶解和沉的基本分子机制仍然不太清楚.
研究的目的:
- 为了阐明分子层面的机制,在溶剂控制的提取和沉过程中控制西兰型半纤维素的行为.
- 调查聚合度和侧链结构对西兰溶解度和稳定性的影响.
主要方法:
- 用分子动力学 (MD) 模拟来模拟不同聚合度 (DP15,DP50,DP100) 的西兰行为.
- 密度函数理论 (DFT) 的计算被用来补充MD模拟和分析特定的分子相互作用.
- 模拟的重点是西兰与水,NaOH,乙醇和DMSO的相互作用.
主要成果:
- 该研究解释了聚合度和侧链对西兰在水中的溶解度的影响.
- 它详细介绍了NaOH如何提高西兰的溶解度,以及乙醇如何诱导降水.
- 在分子水平上,还阐明了乙基在二甲基硫氧化物 (DMSO) 中的保存.
结论:
- 这项研究提供了对半纤维素溶解和沉过程的基本分子见解.
- 这些发现为优化高纯度半纤维素提取和提高生物提炼效率提供了理论基础.
- 这项研究为模拟高聚合度半纤维素行为提供了宝贵的资源.
相关概念视频
Extraction: Advanced Methods
483
Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is...
483
Recrystallization: Solid–Solution Equilibria
1.1K
Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
1.1K


