a mixing rule for the mixtures of hard-spheres is presented which can be reduced to the standard van der waals mixing rule at low densities. the effectiveness of the mixing rule for the size and energy parameters of lennard-jones fluid are examined by combining them with an equation of state to calculate thermodynamic properties. the results of calculation are compared with the molecular dynami...

This paper explores the mechanism of bending with kinking of a long single-walled carbon nanotube under pure bending with moderate bending angles. The prebuckling response was modeled using the existing continuum mechanics theory accounting for the ovalization of the cross section. The post-buckling behavior was characterized by the development of an elastic kink mechanism, considering the van ...

The effect of impurities on the surface and interfacial melting of ice is investigated in the context of the Derjaguin-Landau-Verwey-Overbeek theory by calculating van der Waals and Coulombic interactions within interfacial solution films. At high temperatures, the classical solute effect dominates the melting behavior. However, depending on the amount of impurity, as temperature decreases the ...

Exact calculation of the van der Waals interaction between closely spaced plasmonic nanoparticles is challenging due to the strong concentration of the electromagnetic fields that takes place at the nanometric gap between them. The technique of transformation optics, capable of mapping a small volume into any desired length scale, enables us to shed physical insight into the intricate behavior ...

2 Different Types of Bonds 7 2.1 Covalent Bonding . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 2.2 Ionic Bonding . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 2.2.1 Madelung Sums . . . . . . . . . . . . . . . . . . . . . . . . . . 14 2.3 Metallic Bonding . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 2.4 Van der Waals Bonds . . . . . . . . . . . ....

The derivation of the van der Waals parameters for the aliphatic CH united atoms of the GROMOS96 force field is presented. The parameters n have been adjusted to reproduce the experimental enthalpies of vaporization and vapor pressures or densities of a set of nine alkanes in the liquid state at 298 Ž . K or at the boiling point in the case of methane , using a cutoff radius for the van der Waa...

We study the dependence of the heat transfer and the van der Waals friction between two semi-infinite solids on the dielectric properties of the bodies. We show that the heat transfer and van der Waals friction at short separation between the solids may increase by many orders of magnitude when the surfaces are covered by adsorbates, or can support low-frequency surface plasmons. In this case t...

The van der Waals equation of state for imperfect gases is applied to solutions of macromolecules, especially to explain the fluid-fluid phase transition in protein solutions, a phenomenon of much interest in relation to protein crystallization. The van der Waals b parameter corresponds to the total excluded volume per pair of molecules and can be calculated from independently known molecular p...

The nature of the physical interactions between Escherichia coli JM109 and a model surface (silicon nitride) was investigated in water via atomic force microscopy (AFM). AFM force measurements on bacteria can represent the combined effects of van der Waals and electrostatic forces, hydrogen bonding, steric interactions, and perhaps ligand-receptor type bonds. It can be difficult to decouple the...

The energetic barriers that atoms and molecules often experience when binding to surfaces are incredibly important to a myriad of chemical and physical processes. However, these barriers are difficult to describe accurately with current computer simulation approaches. Two prominent contemporary challenges faced by simulation are the role of van der Waals forces and nuclear quantum effects. Here...