酸碱盐溶液中溶质-溶剂分子间的异常排斥与极化

Solvation of acid, base, and salt is ubiquitously important to the areas of biotechnology, food and pharmaceutical industries. It is a great challenge to understand the solute-solvent molecular interactions. We aim to extend our hydrogen bond (HB) theory and experimental strategies [1-3] to explore the solvation bonding dynamics and hydrogen bonding network performance. In combination of quantum calculation, Lagrangain oscillation mechanics, and phonon spectrometrics, we aim to quantitatively prove the following proposals: (1) the anti-HB repulsion in acid solutions; (2) the super-HB point compression in base solutions; and (3) the ionic polarization in salt solutions, and formulate these extraordinary interactions. Extension of the hydrogen bond theory and phonon spectrometrics would promote the fields of molecular crystals, medicine, soft materials. ([1] Sixty Regulations for Water, Higher Education Press, 2018; [2] The Attribute of Water, Springer, 2016; [3] Coord Chem Rev, 2015, 285: 109-165)

酸碱盐水合在生物工程、医药食品、人类健康等领域至关重要。透彻理解溶质-溶剂分子间的相互作用非常关键，但面临极大挑战。本项目旨在拓展我们的氢键协同弛豫理论和处理方法[1-3]于探讨水合氢键网络的结构和行为。结合量子计算、拉格朗日耦合振动力学、声子计量谱学等方法定量地证明我们提出的：(1)酸溶液中反氢键点排斥；(2)碱溶液中超氢键点压缩和(3)盐溶液中离子点极化等超常规力学效应，并建立量化关系和理论表述。拓展氢键力学理论和处理方法，为探索超常规氢键在分子晶体、药物科学、软物质力学和材料力学等方面的作用提供借鉴参考和检测分析技术。([1]水规则六十条,高等教育出版社,2018; [2]The Attribute of Water,Springer,2016; [3]Coord Chem Rev,2015,285:109-165)

酸碱盐水合在生物工程、医药食品、人类健康等领域至关重要。透彻理解溶质-溶剂分子间的相互作用非常关键，但面临极大挑战。本项目拓展氢键协同弛豫理论，从理论上提出了酸碱盐溶液的反氢键、超氢键和极化氢键等超常规氢键概念与模型，结合量子计算、拉格朗日耦合振动力学、声子计量谱学等方法对其进行了验证，并量化了超常规氢键的短程作用，深入探究了酸碱盐水合动力学的行为与机制，也进一步证实了耦合氢键模型的正确性和普适性。拓展氢键力学理论和处理方法，为探索超常规氢键在分子晶体、药物科学、软物质力学等方面的作用提供了借鉴参考和检测分析技术。