Ž . The MELD program is employed to evaluate the Slater average potential v r felt by an electron at the point r within an atom. The characteristic radius R of the atom is then Ž . defined by the classical turning point equation v R I, where I denotes the first ionization potential of the atom. The atomic radii defined in this way have a close correlation with the van der Waals atomic radii. 19...

A system of partial differential equations modeling a van der Waals fluid or an elastic medium with nonmonotone pressure-density relation is studied. As the system changes type, regularizations are considered. The existence of one-dimensional periodic travelling waves with prescribed average density in a certain range, average velocity, and wavelength is proved. They exhibit layer structure whe...

Many naturally occurring microbiological and synthetic polymer systems have soft interfaces due, e.g., to the presence of polymer brushes at the surfaces. The initial interactions (before contact) in such systems are typically physical rather than chemical in origin, e.g. electrostatic or van der Waals forces. We calculate the form of the summed van der Waals interaction energies UHS and USS be...

Semiconductor p-n junctions are essential building blocks for electronic and optoelectronic devices. In conventional p-n junctions, regions depleted of free charge carriers form on either side of the junction, generating built-in potentials associated with uncompensated dopant atoms. Carrier transport across the junction occurs by diffusion and drift processes influenced by the spatial extent o...

We analyze the effects of Zeeman degeneracies on the long-range interactions between like Rydberg atoms, with particular emphasis on applications to quantum-information processing using the van der Waals blockade. We present a general analysis of how degeneracies affect the primary error sources in blockade experiments, emphasizing that blockade errors are sensitive primarily to the weakest pos...

We present faster sequential and parallel algorithms for computing the solvent accessible surface area (ASA) of protein molecules. The ASA is computed by finding the exposed surface areas of the spheres obtained by increasing the van der Waals’ radii of the atoms with the van der Waals’ radius of the solvent. Using domain specific knowledge, we show that the number of sphere intersections is on...

A comparative study of 36 molecular descriptors derived from the topological distance matrix and van der Waals space is carried out within this paper. They are partitioned into 16 generalized topological distance matrix indices, 11 topological distance indices known in the literature (seven obtained from eigenvalues/eigenvectors of distance matrix), and 9 van der Waals molecular descriptors. Th...

Asymptotic solutions are obtained for the two-dimensional Euler system for real gases with appropriate boundary conditions which describe the diffraction of a weak shock at a right-angled wedge; the real gas effects are characterized by a van der Waals type equation of state. The behavior of the flow configuration influenced by the real gas effects, that includes the local structure near a sing...

We report a numerical study of van der Waals adsorption and capillary condensation effects on self-similar fractal surfaces. An assembly of uncoupled spherical pores with a power-law distribution of radii is used to model fractal surfaces with adjustable dimensions. We find that the commonly used fractal Frankel-Halsey-Hill equation systematically fails to give the correct dimension due to cros...

We explore the possibility of controlling the pattern formation in a purely diffusive binary mixture described by a van der Waals equation of state in non-isothermal situations. Simulations are conducted with a previously formulated thermodynamically consistent smoothed particle hydrodynamics model for a phase separating mixture. We focus on the effect of the overall concentration of species in...