Effects of action at a distance in water

Abstract

Dipole–dipole interaction between molecules of hydrogen-bonding polar liquids (HBPLs), which has a collective and long-range nature, determines the basic large-scale properties of such liquids. We present a two-scale phenomenological vector model of polar liquids (VMPLs), wherein the liquid is described by a polarization vector. The simplest version of this model satisfactorily reproduces the well-known properties of HBPLs and interaction between macroscopic objects in a liquid. The possible existence of a ferroelectric phase transition (FPT) in supercooled liquid water is discussed. Near the FPT, fluctuations of the polarization vector increase, which may be the cause of the so-called ‘anomalous’ properties of water. We propose a quantitative classification of body surfaces based on the properties of their wettability by polar liquids. The ordering of dipoles of molecules located in the near-surface layers of HBPLs and phase transitions in these layers are discussed. The proposed model enables a significant reduction in computer time in numerical simulations of systems that contain a large number of water molecules.

Hydrogen bonds and dynamics of liquid water and alcohols

“…At constant temperature and in the absence of external influence, the kinetics of MD is limited by the mechanisms of generation and accumulation of thermal energy quanta, both on an individual molecule and on domains from polarized dipoles. These mechanisms are based on electrical interactions of fluctuating HBs dipoles, allowing the formation of correlated ensembles of HBs and resonant energy exchange between them [1,15,28,40,62,63,[72][73][74][75][76]. The participation of thermal energy in the dynamics of these processes adequately reflects the component Т ±β in the approximations of TDs (5).…”

“…For the ranges 273-298 K and 300-363 K, the r values were 3.5 Å and 1.2 Å, respectively. The value r ~3.5 Å is typical for tetrahedral hexamers and domains formed from molecules with strongly correlated μ[59,72,75,76].Apparently, these formations limit the mobility of the ice-like water phase in the range of 273-298 K.The value of r ~ 1.2 Å correlates with the length of the O-H bond (0.96 Å) and the polarizability of the water molecule in the gas phase (1.44 Å 3 )[75] . For ethanol from the data in Figure7, an estimate of r ~ 1.1 Å is also obtained in the entire range from 273 K to 340 K. It follows that the mobility of water in the range of 298-373 K and ethanol in the range of 273-340 K is mainly responsible for «argon-like» dynamics of almost free molecules[10].If we separate the thermal component from TD of D in accordance with eqution(5) and Figure1c, we can obtain physically adequate analogs of formulas (3) for two ranges of T from the ARA presented in Figure1aand 1b: η in SI system, and ER value in exponentials in kJ/mol.…”