Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size...

We consider a vector kinetic BGK equation leading to isentropic gas dynamics in the relaxation limit. We prove the existence of a weak solution satisfying a kinetic entropy inequality for any initial data with nite energy. Key-words: isentropic gas dynamics { kinetic BGK model { kinetic entropy Mathematics Subject Classi cation: 35L65, 76N15, 35B35, 82C40 Work partially supported by European TM...

Combined kinetic analysis has been applied for the first time to the thermal degradation of polymeric materials. The combined kinetic analysis allows the determination of the kinetic parameter from the simultaneous analysis of a set of experimental curves recorded under any thermal schedule. Besides, the method does not make any assumption about the kinetic model or activation energy and allows...

A study of the kinetic analysis of total lead from spent Car battery ash by hydrochloric acidleaching has been examined. The physico-chemical analysis of the ash powder was carried outby the Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) and X–ray diffraction (XRD).The effects of the acid concentration, temperature and particle size on the rate of battery ashdissolution have been investi...

Peak systolic pulmonary valvar pressure gradients are frequently seen in large intracardiac left-to-right shunt lesions. Conventionally, this has been attributed to "relative" pulmonic stenosis. Theoretical considerations suggest that this gradient is due to differences in expression of the total fluid energy. The side pressure, the downstream pressure, the end pressure, and the flow velocity i...

A brief review of the literature is provided on the characteristics of marine currents and the approaches used for simulating tidal turbines. The feasibility of using CFD models to simulate time-dependent turbulent flow around a tidal turbine is then explored. Two different approaches for specifying the structure of the turbulent inflow conditions in CFD models are compared: the von Kármán spec...

Ground states and domain walls are investigated with exact combinatorial optimization in two-dimensional random field Ising magnets. The ground states break into domains above a length scale that depends exponentially on the random field strength squared. For weak disorder, this paramagnetic structure has remnant longrange order of the percolation type. The domain walls are super-rough in order...

the objective of this study is synthesis and characterization of the chitosan-silica composite (csc) and use them as an adsorbent material for peat water treatment. the resulting composite was characterizedby fourier transform infrared (ftir) spectroscopy, scanning electron microscope (sem), x-ray diffraction(xrd), n2 adsorption-desorption isotherm and zeta potential. the sorption experiments w...

A multiphysics and a stochastic kinetic-energy backscatter scheme are employed to represent model uncertainty in a mesoscale ensemble prediction system using the Weather Research and Forecasting model. Both model-error schemes lead to significant improvements over the control ensemble system that is simply a downscaled global ensemble forecast with the same physics for each ensemble member. The...