在DMSO-水和酸盐-水混合物中,在明显的微异质性下,水的结构和动态
Ravi Singh1, G Siva Kumar1,2, Jonghyuk Ryu1
1Department of Chemistry, Gwangju Institute of Science and Technology (GIST), 123 Cheomdangwagi-ro, Buk-gu, Gwangju 61005, Republic of Korea.
The Journal of chemical physics
|March 4, 2026
概括
二甲基硫氧化物 (DMSO) 和乙,两者都是水溶性溶剂,表现出不同的冷保护作用. DMSO集成到水中,保持结构,而乙形成单独的集群,导致微不均性并限制其冷保护剂的使用.
科学领域:
- 物理化学 物理化学
- 生物物理学的生物物理.
- 材料科学 材料科学 材料科学
背景情况:
- 二甲基硫氧化物 (DMSO) 和乙是与水混合的结构模拟物.
- 它们具有显著不同的冷保护性质,这是生物保存的关键因素.
- 在分子层面上了解它们与水的相互作用对于优化冷保存技术至关重要.
研究的目的:
- 为了比较研究DMSO-水和酸盐-水混合物之间的结构和动态差异.
- 阐明这些分子相互作用的差异如何影响它们各自的冷保护功效.
- 提供分子层面的洞察力,合理化DMSO作为冷保护剂的优越性能,与乙相比.
主要方法:
- 经典分子动力学模拟被用于模拟DMSO-水和酸盐-水混合物.
- 图形理论分析和h值计算量化空间不均性.
- 进行了水动态分析,包括扩散,旋转和键寿命.
主要成果:
- DMSO集成到水网中,最小限度地破坏当地秩序,并通过DMSO-水综合体保持连接.
- 乙促进了自我聚合,并增强了水的聚合,创造了一个微异质的环境.
- 在DMSO混合物中,水的动态减慢了 (H键寿命更长),但在乙混合物中加速了 (H键寿命更短).
结论:
- 由于DMSO能够融入水网,从而最大限度地减少微异质,这解释了其在冷保存中的有效性.
- 乙形成微异质环境的倾向限制了其作为冷保护剂的效用.
- 这些发现为选择有效的冷保护剂提供了分子基础.
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