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水溶液的非均质性:实验与理论背景下的现状

The heterogeneity of aqueous solutions: the current situation in the context of experiment and theory.

作者信息

Stepanov German O, Penkov Nikita V, Rodionova Natalia N, Petrova Anastasia O, Kozachenko Angelina E, Kovalchuk Alexander L, Tarasov Sergey A, Tverdislov Vsevolod A, Uvarov Alexander V

机构信息

Department of General and Medical biophysics, Medical Biological Faculty, N.I. Pirogov Russian National Research Medical University, Moscow, Russia.

Research and Development Department, OOO "NPF "Materia Medica Holding", Moscow, Russia.

出版信息

Front Chem. 2024 Sep 26;12:1456533. doi: 10.3389/fchem.2024.1456533. eCollection 2024.

Abstract

The advancement of experimental methods has provided new information about the structure and structural fluctuations of water. Despite the appearance of numerous models, which aim to describe a wide range of thermodynamic and electrical characteristics of water, there is a deficit in systemic understanding of structuring in aqueous solutions. A particular challenge is the fact that even pure water is a heterogeneous, multicomponent system composed of molecular and supramolecular structures. The possibility of the existence of such structures and their nature are of fundamental importance for various fields of science. However, great difficulties arise in modeling relatively large supramolecular structures (e.g. extended hydration shells), where the bonds between molecules are characterized by low energy. Generally, such structures may be non-equilibrium but relatively long-lived. Evidently, the short times of water microstructure exchanges do not mean short lifetimes of macrostructures, just as the instability of individual parts does not mean the instability of the entire structure. To explain this paradox, we review the data from experimental and theoretical research. Today, only some of the experimental results on the lifetime of water structures have been confirmed by modeling, so there is not a complete theoretical picture of the structure of water yet. We propose a new hierarchical water macrostructure model to resolve the issue of the stability of water structures. In this model, the structure of water is presented as consisting of many hierarchically related levels (the stratification model). The stratification mechanism is associated with symmetry breaking at the formation of the next level, even with minimal changes in the properties of the previous level. Such a hierarchical relationship can determine the unique physico-chemical properties of water systems and, in the future, provide a complete description of them.

摘要

实验方法的进步为水的结构和结构波动提供了新信息。尽管出现了众多旨在描述水的广泛热力学和电学特性的模型,但对水溶液结构的系统理解仍存在不足。一个特殊的挑战是,即使是纯水也是由分子和超分子结构组成的异质多组分系统。这种结构的存在可能性及其性质在各个科学领域都具有根本重要性。然而,在对相对较大的超分子结构(例如扩展的水合壳)进行建模时会遇到很大困难,其中分子间的键具有低能量特征。一般来说,这样的结构可能是非平衡的,但寿命相对较长。显然,水微观结构交换的短时间并不意味着宏观结构的短寿命,正如单个部分的不稳定性并不意味着整个结构的不稳定性一样。为了解释这个悖论,我们回顾了实验和理论研究的数据。如今,只有一些关于水结构寿命的实验结果通过建模得到了证实,所以目前还没有关于水结构的完整理论图景。我们提出了一种新的分层水宏观结构模型来解决水结构稳定性的问题。在这个模型中,水的结构被呈现为由许多层次相关的层级组成(分层模型)。分层机制与下一层级形成时的对称性破缺相关,即使前一层级的性质变化最小。这种层次关系可以决定水系统独特的物理化学性质,并在未来对其进行完整描述。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f35a/11464478/19114876da2c/fchem-12-1456533-g001.jpg

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