Molecular property surfaces

J0rgensen P and Simons J (eds) 1986 Geometrical Derivatives of Energy Surfaces and Molecular Properties (Boston, MA Reidel)... 

Besides molecular orbitals, other molecular properties, such as electrostatic potentials or spin density, can be represented by isovalue surfaces. Normally, these scalar properties are mapped onto different surfaces see above). This type of high-dimensional visualization permits fast and easy identification of the relevant molecular regions. 

The representation of molecular properties on molecular surfaces is only possible with values based on scalar fields. If vector fields, such as the electric fields of molecules, or potential directions of hydrogen bridge bonding, need to be visualized, other methods of representation must be applied. Generally, directed properties are displayed by spatially oriented cones or by field lines. 

Since e > eo, we seek to explain the smaller field in the presence of the dielectric in terms of molecular properties and the way in which they are affected by the electric field. An easy way to visualize the effect is to picture an opposing surface charge-indicated as in Fig. 10.4b—accumulating on the dielectric. This partially offsets the charge on the capacitor plates to a net charge density a - so that Eq becomes E and is given by... 

Once cured, PDMS networks are essentially made of dimethylsiloxane polymeric chains crosslinked with organic linkages. The general and inherent molecular properties of the PDMS polymers are therefore conferred to the silicone network. Low surface energy and flexibility of siloxane segments are two inherent properties very useful in adhesion technology. 

The surface tension 7 is a measure of the work required to create unit area of surface from molecules in the bulk it is expressed in ergs per square centimeter or dynes per centimeter. The surface tension is a bulk property, not a molecular property. There appears to be some trend of y with other measures of polarity, but a lower limit of y is reached with very nonpolar liquids this limit (evidently about 15 dyn/cm) reflects the ever-present dispersion force between the molecules of liquid. 

Almost all that is known about the crystal face specificity of double-layer parameters has been obtained from studies with metal single-crystal faces in aqueous solutions. Studies in nonaqueous solvents would be welcome to obtain a better understanding of the influence of the crystallographic structure of metal surfaces on the orientation of solvent molecules at the interface in relation to their molecular properties. 

The mechanisms that affect heat transfer in single-phase and two-phase aqueous surfactant solutions is a conjugate problem involving the heater and liquid properties (viscosity, thermal conductivity, heat capacity, surface tension). Besides the effects of heater geometry, its surface characteristics, and wall heat flux level, the bulk concentration of surfactant and its chemistry (ionic nature and molecular weight), surface wetting, surfactant adsorption and desorption, and foaming should be considered. 

Ertl P, Rohde B, Selzer P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. I Med Chem 2000 43 3714-7. 

Abstract This review is a summary of supported metal clusters with nearly molecular properties. These clusters are formed hy adsorption or sirnface-mediated synthesis of metal carbonyl clusters, some of which may he decarhonylated with the metal frame essentially intact. The decarhonylated clusters are bonded to oxide or zeolite supports by metal-oxygen bonds, typically with distances of 2.1-2.2 A they are typically not free of ligands other than the support, and on oxide surfaces they are preferentially bonded at defect sites. The catalytic activities of supported metal clusters incorporating only a few atoms are distinct from those of larger particles that may approximate bulk metals. 

The coefficients Co, nnd C2 (denoted as mq, ai, and aj in Ref. 33) are influenced by various molecular properties of the solvent and an ion, including their electron-donating or accepting abilities. Hence, these coefficients are specific to the ion. Nevertheless, they may be considered as common to a family of ions such as the polyanions whose surface atoms, directly interacting with solvents, are oxygens. This is the case for hydrated cations or anions whose surfaces are composed of some water molecules that interact with outer water molecules in the W phase or with organic solvents in the O phase. 

Calahan, M., Molecular properties of sodium channels in excitable membranes, in The Cell Surface and Neuronal Function (Eds C. W. Cotman, G. Poste and G. L. Nicholson), P. I, Elsevier, Amsterdam, 1980. 

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