Dipole water molecule

Fig. 6.74. The dielectric constant as a function of the distance from the electrode and the ordering of the dipole water molecules.

In lower salinity solvents, particularly in distilled water, the electrostatic field in the immediate vicinity of the ionic groups on the polymer chains is only partially neutralized. A strong electrostatic repulsion exists not only between the ionic groups inside an individual molecule, but between the different polymer polyions. This strong electrostatic repulsion works against the buildup of a polymolecular layer. Also, because of the large number of electrostatically held dipole water molecules, a molecule in an outer adsorption zone would be easier dragged away. 

Like all dipoles, water molecules become orientated in an electric field such as exists in the neighbourhood of molecules of other polar substances. When these are dissolved in water each of their molecules is surrounded by a little cloud of orientated water molecules, which stabilizes the solution by the so-called solvation effect. For this reason water is a good solvent for most polar substances. 

The SPC/E model approximates many-body effects m liquid water and corresponds to a molecular dipole moment of 2.35 Debye (D) compared to the actual dipole moment of 1.85 D for an isolated water molecule. The model reproduces the diflfiision coefficient and themiodynamics properties at ambient temperatures to within a few per cent, and the critical parameters (see below) are predicted to within 15%. The same model potential has been extended to include the interactions between ions and water by fitting the parameters to the hydration energies of small ion-water clusters. The parameters for the ion-water and water-water interactions in the SPC/E model are given in table A2.3.2. 

This potential will lead to a single water molecule adsorbing at the PZC on Pt with the dipole pointmg axi ay from the surface and the oxygen atom pointing directly at a Pt-atom site (on-top configuration). 

Only at extremely high electric fields are the water molecules fiilly aligned at the electrode surface. For electric fields of the size normally encountered, a distribution of dipole directions is found, whose half-widtli is strongly dependent on whether specific adsorption of ions takes place. In tlie absence of such adsorption the distribution fiinction steadily narrows, but in the presence of adsorption the distribution may show little change from that found at the PZC an example is shown in figure A2.4.10 [30]. 

It will be noted that hydration enthalpy decreases with increasing ionic radius and increases very sharply with increase in ionic charge, these results being what we should expect for an electrostate interaction between a charged ion and the dipole of a water molecule (p, 44). 

TIk experimentally determined dipole moment of a water molecule in the gas phase is 1.85 D. The dipole moment of an individual water molecule calculated with any of thv se simple models is significantly higher for example, the SPC dipole moment is 2.27 D and that for TIP4P is 2.18 D. These values are much closer to the effective dipole moment of liquid water, which is approximately 2.6 D. These models are thus all effective pairwise models. The simple water models are usually parametrised by calculating various pmperties using molecular dynamics or Monte Carlo simulations and then modifying the... 

The dielectric properties of most foods, at least near 2450 MH2, parallel those of water, the principal lossy constituent of food (Fig. 1). The dielectric properties of free water are well known (30), and presumably serve as the basis for absorption in most foods as the dipole of the water molecule interacts with the microwave electric field. By comparison, ice and water of crystaUi2ation absorb very Httie microwave energy. Adsorbed water, however, can retain its Hquid character below 0°C and absorb microwaves (126). 

Figure 4 shows the measured angle of 105° between the hydrogens and the direction of the dipole moment. The measured dipole moment of water is 1.844 debye (a debye unit is 3.336 x 10 ° C m). The dipole moment of water is responsible for its distinctive properties in the Hquid state. The O—H bond length within the H2O molecule is 0.96 x 10 ° m. Dipole—dipole interaction between two water molecules forms a hydrogen bond, which is electrostatic in nature. The lower part of Figure 4 (not to the same scale) shows the measured H-bond distance of 2.76 x 10 ° m or 0.276 nm. 

Ion-Dipole Forces. Ion-dipole forces bring about solubihty resulting from the interaction of the dye ion with polar water molecules. The ions, in both dye and fiber, are therefore surrounded by bound water molecules that behave differently from the rest of the water molecules. If when the dye and fiber come together some of these bound water molecules are released, there is an increase in the entropy of the system. This lowers the free energy and chemical potential and thus acts as a driving force to dye absorption. 

We discuss the rotational dynamics of water molecules in terms of the time correlation functions, Ciit) = (P [cos 0 (it)]) (/ = 1, 2), where Pi is the /th Legendre polynomial, cos 0 (it) = U (0) U (it), u [, Is a unit vector along the water dipole (HOH bisector), and U2 is a unit vector along an OH bond. Infrared spectroscopy probes Ci(it), and deuterium NMR probes According to the Debye model (Brownian rotational motion), both... 

This chapter has given an overview of the structure and dynamics of lipid and water molecules in membrane systems, viewed with atomic resolution by molecular dynamics simulations of fully hydrated phospholipid bilayers. The calculations have permitted a detailed picture of the solvation of the lipid polar groups to be developed, and this picture has been used to elucidate the molecular origins of the dipole potential. The solvation structure has been discussed in terms of a somewhat arbitrary, but useful, definition of bound and bulk water molecules. 

FIG. 3 Left density profile, p z), from a 500 ps simulation of a thin film consisting of 200 TIP4P water molecules at room temperature. Right orientational distribution, p cos d), with 3 the angle between the molecular dipole moment p and the surface normal z. The vertical lines in the left plot indicate the boundary z-ranges,... 

Pc- (c) Dipole density p. (d) Water contribution to the surface potential x calculated from the charge density Pc by means of Eq. (1). All data are taken from a 150 ps simulation of 252 water molecules between two mercury phases with (111) surface structure using Ewald summation in two dimensions for the long-range interactions. 

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