Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networks.

In this work, we revisit the dynamics of carbon monoxide molecular chemisorption on Cu(110) by using quasi-classical trajectory calculations. The molecule-surface interaction is described through an atomistic neural network approach based on Density Functional Theory calculations using a nonlocal exchange-correlation (XC) functional that includes the effect of long-range dispersion forces: vdW-DF2 [Lee et al. Phys. Rev. B, 82, 081101 (2010)]. With this approach, we significantly improve the agreement with experiments with respect to a similar previous study based on a semi-local XC functional. In particular, we obtain excellent agreement with molecular beam experimental data concerning the dependence of the initial sticking probability on surface temperature and impact energy at normal incidence. For off-normal incidence, our results also reproduce two trends observed experimentally: (i) the preferential sticking for molecules impinging parallel to the [1̄10] direction compared to [001] and (ii) the change from positive to negative scaling as the impact energy increases. Nevertheless, understanding the origin of some remaining quantitative discrepancies with experiments requires further investigations.

Determination of the characteristic curves of a nonlinear first order system from Fourier analysis.

Based on Fourier analysis, we develop an expression for modeling and simulating nonlinear first order systems. This expression is associated to a nonlinear first order differential equation [Formula: see text], where [Formula: see text] is the dynamical variable, [Formula: see text] is the driving force, and the f and g functions are the characteristic curves which are associated to dissipative and memory elements, respectively. The model is obtained from the sinusoidal response, specifically by calculating the Fourier analysis of y(t) for [Formula: see text], where the model parameters are the Fourier coefficients of the response, and the values of [Formula: see text], [Formula: see text] and [Formula: see text]. The same expression is used for two kinds of time-domain simulations: to calculate other driving force [Formula: see text] based on a dynamical variable [Formula: see text]; and, to calculate the dynamical variable [Formula: see text] based on a driving force [Formula: see text]. In both cases, the dynamical variable must remain in the range [Formula: see text]. By analyzing this expression, we found an equivalence between the Fourier coefficients and the polynomial regressions of the characteristic curves of f and g. This result allows us to obtain the system modeling and simulation based on the amplitude and phase Fourier spectrum obtained from the Fast Fourier Transform (FFT) of the sampled [Formula: see text] version of y(t). It is shown that this technique has a low computational complexity, and it is expected to be suitable for real-time applications for system modeling, simulation and control, in particular when the explicit expressions of the characteristic curves are unknown. Fourier analysis is a fundamental tool in electronics, mathematics and physics, but to the best of the author's knowledge, no work has found this clear evidence of the connection between the Fourier analysis and a first order differential equation. The aim of this work is to initiate a systematic study on this topic.

Microsurgical Anatomy and Approaches to the Cerebral Central Core.

OBJECTIVE: Through a cadaveric study, we divided the cerebral central core (CCC) into different areas and have proposed a corresponding neurosurgical approach for each sector. As a secondary objective, we analyzed the cortical and subcortical microsurgical anatomy of the CCC. The CCC includes the insula, extreme capsule, claustrum, external capsule, lenticular nucleus, internal capsule, caudate nucleus, and thalamus. METHODS: Twelve adult human brain hemispheres and one cadaveric head specimen were dissected and studied at the Laboratory of Neuroanatomic Microsurgical of the University of Buenos Aires. Nine cases of CCC neurosurgical pathologies were included in the present study and analyzed. Digital drawings were created of the approaches proposed for each sector of the CCC showing the most relevant surgical details. Photographs of each dissection and measurements obtained were taken. RESULTS: We divided the CCC into a medial, intermediate, and lateral sector, with specific subdivisions for the lateral and medial sectors. The lateral projection of the foramen of Monro was found deep to the third short gyri of the insula with the following distances: anterior insular limen margin, 23.95 mm; posterior insular limen margin, 22.92 mm; superior limiting sulcus, 14.99 mm, and inferior limiting sulcus, 13.76 mm. We have proposed the following approaches: an ipsilateral transcallosal approach, a contralateral transcallosal approach, a choroidal transfissure approach, a trans-splenial approach, transparietal access entering the intraparietal sulcus, and trans-sylvian approach. The preoperative imaging studies should be analyzed using our method to select the most accurate and safe approach. CONCLUSIONS: We have provided a description of the limits and anatomy of the CCC using brain dissection, an analysis of operated cases, and useful measurements for the neurosurgeon.