The article examines the regularities of structure formation ultrafine fibers based on poly-3-hydroxybutyrat under influence technological (electrical conductivity, viscosity), molecular (molecular weight), and external factors (low-molecular nanodispersed substances different chemical natures). Systems with polar are characterized by presence intermolecular interactions a more perfect crystall...

we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

A new phenomenon, anomalous increase of static friction in the vicinity of atomic defects, is studied by means of molecular simulations. It is found that an apex of a single asperity contact becomes “trapped” in the vicinity of a defect provided the normal force acting between the apex and surface is above some critical value. Examples of an atomic vacancy and a step are analyzed. The anomaly i...

The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose an alternative point of view, making use of concepts taken from the field of computational geometry, where the definition of the "shape" of a set of points is a well-known problem. In particular, we employ the alpha -shape construction which, applied t...

Distance geometry methods are used to turn a set of interatomic distances given by NMR experiments into a consistent molecular conformation. In a set of papers (see the survey [8]) we proposed a Branch-and-Prune (BP) algorithm for computing the set X of all incongruent embeddings of a given protein backbone. Although BP has a worst-case exponential running time in general, we always noticed a l...

Jacob E. Grose, Burak Ulgut, Abhay N. Pasupathy, Héctor D. Abruña, and Daniel C. Ralph Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, NY,14853, and Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, 14853 *Corresponding Author. E-mail: [email protected] †Laboratory of Atomic and Solid State Physics ‡Department of Chemistry and Chemical Biolo...

Metal ions can serve as a centre of molecular motions due to their coordination geometry, reversible bonding nature and external stimuli responsiveness. Such essential features of metal ions have been utilized for metal-mediated molecular machines with the ability to motion switch via metallation/demetallation or coordination number variation at the metal centre; however, motion switching based...

This work presents the visual and quantitative comparison of Density Functional Theory (DFT) exchange-correlation energy xc E functionals with Coupled Cluster with Single and Double excitations (CCSD) calculations (and experiment where possible). The xc E functional is an approximate term which is a component of the total energy of a molecule. This comparison is based on visualizing the differe...