We have presented a benchmark study of binding energies for dioxin-imprinted polymer 11 complexes. A density functional theory (DFT) approach was used for screening the polymerization 12 precursors in the rational design of molecularly imprinted polymers (MIPs). The 13 tetrachlorodibenzo-p-dioxin (TCDD) was taken as an imprinted molecule. The geometry 14 optimization, natural bond orbital (NBO)...

Marc-Emmanuel Perrin Télécom ParisTech & CNRS LTCI UMR 5141 46, rue Barrault 75013 Paris, France [email protected] Abstract Increasingly portable and wearable computing devices offer a rich interactional capability for multi-surface environments. We argue that these environments offer an exciting opportunity for collaborative and dynamic interactions that will require us t...

New interlayer intermolecular potential model was proposed and it represented “ABAB” staking of graphite. Hydrogen atom sputtering on graphite surface was investigated usingmolecular dynamics simulation. In the initial short time period, maintaining the flat structure of graphenes, hydrogen atoms brought about the difference interaction process in each incident energy. The first graphene often ...

Graduate Aeronautical Laboratories, Californ ia Institute ol Technology, Pasadena. CA 91125 The interaction of turbulent vortex rings that approach a clean water surface under various angles is experimentally investigated. The temporal evolution of the vortex rings with an initial Reynolds number of Re0 = 7500 is characterized by the Laminar/ turbulent transition and asymptotic relaminarization...

Several atom optics experiments have studied how atom-surface interactions affect the propagation of atom waves. However, none of these experiments directly measure the phase shift of atom waves due to interaction with a surface. For example, experiments with atoms transmitted through a cavity [1, 2], atoms diffracted from a material grating [3–6], atoms reflecting from surfaces [7– 10], atoms ...

At present, many of the historic masonry structures in the most important seismic zone of Argentina present damages due to the actions to which they have been subjected. Therefore, it is necessary to study the behavior of walls of ceramic masonry of great thickness. This work presents the comparison between the results obtained from the numerical simulation of ceramic masonry walls subjected to...

Anesthesiologists have been aware of the importance of optimal drug combination long ago and performed many investigations about the combined use of anesthetic agents. There are 3 classes of drug interaction: additive, synergistic, and antagonistic. These definitions of drug interaction suggest that a zero interaction model should exist to be used as a reference in classifying the interaction o...

The inhibition performances of nafcillin (III), methicillin (II) and penicillin G (I) on the corrosion of copper in HCl was studied and tested by weight loss, Tafel polarization, SEM, UV-vis spectrophotometry, molecular dynamics method and quantum chemical calculations. Polarization curves indicated that the studied inhibitors act as mixed-type inhibitors. The values of inhibition efficiency an...

in this paper the density and temperature dependencies of surface tension are investigated. using the lennard-jones (12,6), as an effective pair interaction potential, a linear expression is derived for isotherms of g /r2  versus r2 for some normal and chlorofluorocarbons (cfcs) fluids, where  is surface tension and r = 1/v is molar density. the linearity behavior of the derived equation is wel...