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A family of self-supported, cross-linked PEI materials is demonstrated as promising CO 2 adsorbents, displaying (i) good CO 2 capacity (ii) rapid uptake kinetics, and (iii) good stability relative to conventional supported amine adsorbents.
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Recent efforts have shown that helicon waves (fast waves at > 20ω{sub ci}) may be an attractive option for driving efficient off-axis current drive during non-inductive tokamak operation for DIII-D, ITER and DEMO. For DIII-D scenarios, the ray tracing code, GENRAY, has been extensively used to study helicon current drive efficiency and location as a function of many plasma parameters. The full wave code, AORSA, which is applicable to arbitrary Larmor radius and can resolve arbitrary ion cyclotron harmonic order, has been recently used to validate the ray tracing technique at these high cyclotron harmonics. If the SOL is ignored, it will be shown that the GENRAY and AORSA calculated current drive profiles are comparable for the envisioned high beta advanced scenarios for DIII-D, where there is high single pass absorption due to electron Landau damping and minimal ion damping. AORSA is also been used to estimate possible SOL effects on helicon current drive coupling and SOL absorption due to collisional and slow wave effects.
Here, we present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of the basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.
Trajectories of a polarizable species (atoms or molecules) in the vicinity of a negatively charged nanoparticle (at a floating potential) are considered. The atoms are pulled into regions of strong electric field by polarization forces. The polarization increases the deposition rate of the atoms and molecules at the nanoparticle. The effect of the non-spherical shape of the nanoparticle is investigated by the Monte Carlo method. The shape of the non-spherical nanoparticle is approximated by an ellipsoid. The total deposition rate and its flux density distribution along the nanoparticle surface are calculated. As a result, it is shown that the flux density is not uniform along the surface. It is maximal at the nanoparticle tips.
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