Regularized Born-Oppenheimer molecular dynamics

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of Mead-Truhlar minimal coupling, this paper presents a new closure of the nuclear Born-Oppenheimer equation, thereby leading to a molecular dynamics scheme capturing geometric phase effects. Specifically, a semiclassical closure of the nuclear Ehrenfest dynamics is obtained through a convenient prescription for the nuclear Bohmian trajectories. The conical intersections are suitably regularized in the resulting nuclear particle motion and the associated Lorentz force involves a smoothened Berry curvature identifying a loop-dependent geometric phase. In turn, this geometric phase rapidly reaches the usual topological index as the loop expands away from the original singularity. This feature reproduces the phenomenology appearing in recent exact nonadiabatic studies, as shown explicitly in the Jahn-Teller problem for linear vibronic coupling. Likewise, a newly proposed regularization of the diagonal correction term is also shown to reproduce quite faithfully the energy surface presented in recent nonadiabatic studies.Comment: Third version with minor changes. To appear in Phys. Rev.

Understanding Forward Process of Convolutional Neural Network

This paper reveal the selective rotation in the CNNs' forward processing. It elucidates the activation function as a discerning mechanism that unifies and quantizes the rotational aspects of the input data. Experiments show how this defined methodology reflects the progress network distinguish inputs based on statistical indicators, which can be comprehended or analyzed by applying structured mathematical tools. Our findings also unveil the consistency between artificial neural networks and the human brain in their data processing pattern

NIMASTEP: a software to modelize, study and analyze the dynamics of various small objects orbiting specific bodies

NIMASTEP is a dedicated numerical software developed by us, which allows one to integrate the osculating motion (using cartesian coordinates) in a Newtonian approach of an object considered as a point-mass orbiting a homogeneous central body that rotates with a constant rate around its axis of smallest inertia. The code can be applied to objects such as particles, artificial or natural satellites or space debris. The central body can be either any terrestrial planet of the solar system, any dwarf-planet, or even an asteroid. In addition, very many perturbations can be taken into account, such as the combined third-body attraction of the Sun, the Moon, or the planets, the direct solar radiation pressure (with the central body shadow), the non-homogeneous gravitational field caused by the non-sphericity of the central body, and even some thrust forces. The simulations were performed using different integration algorithms. Two additional tools were integrated in the software package; the indicator of chaos MEGNO and the frequency analysis NAFF. NIMASTEP is designed in a flexible modular style and allows one to (de)select very many options without compromising the performance. It also allows one to easily add other possibilities of use. The code has been validated through several tests such as comparisons with numerical integrations made with other softwares or with semi-analytical and analytical studies. The various possibilities of NIMASTEP are described and explained and some tests of astrophysical interest are presented. At present, the code is proprietary but it will be released for use by the community in the near future. Information for contacting its authors and (in the near future) for obtaining the software are available on the web site http://www.fundp.ac.be/en/research/projects/page_view/10278201/Comment: Astronomy & Astrophysics - Received: 25 November 2011 / Accepted: 27 February 2012 -- 14 pages, 4 figure

Aeronautical Engineering: A continuing bibliography with indexes, supplement 99

This bibliography lists 292 reports, articles, and other documents introduced into the NASA scientific and technical information system in July 1978

Computer-aided sketching: incorporating the locus to improve the three-dimensional geometric design

This article presents evidence of the convenience of implementing the geometric places of the plane into commercial computer-aided design (CAD) software as auxiliary tools in the computer-aided sketching process. Additionally, the research considers the possibility of adding several intuitive spatial geometric places to improve the efficiency of the three-dimensional geometric design. For demonstrative purposes, four examples are presented. A two-dimensional figure positioned on the flat face of an object shows the significant improvement over tools currently available in commercial CAD software, both vector and parametric: it is more intuitive and does not require the designer to execute as many operations. Two more complex three-dimensional examples are presented to show how the use of spatial geometric places, implemented as CAD software functions, would be an effective and highly intuitive tool. Using these functions produces auxiliary curved surfaces with points whose notable features are a significant innovation. A final example provided solves a geometric place problem using own software designed for this purpose. The proposal to incorporate geometric places into CAD software would lead to a significant improvement in the field of computational geometry. Consequently, the incorporation of geometric places into CAD software could increase technical-design productivity by eliminating some intermediate operations, such as symmetry, among others, and improving the geometry training of less skilled usersPostprint (published version

Toward understanding the early stages of an impulsively accelerated coronal mass ejection

The expanding magnetic flux in coronal mass ejections (CMEs) often forms a cavity. A spherical model is simultaneously fit to STEREO EUVI and COR1 data of an impulsively accelerated CME on 25 March 2008, which displays a well-defined extreme ultraviolet (EUV) and white-light cavity of nearly circular shape already at low heights ~ 0.2 Rs. The center height h(t) and radial expansion r(t) of the cavity are obtained in the whole height range of the main acceleration. We interpret them as the axis height and as a quantity proportional to the minor radius of a flux rope, respectively. The three-dimensional expansion of the CME exhibits two phases in the course of its main upward acceleration. From the first h and r data points, taken shortly after the onset of the main acceleration, the erupting flux shows an overexpansion compared to its rise, as expressed by the decrease of the aspect ratio from k=h/r ~ 3 to k ~ (1.5-2.0). This phase is approximately coincident with the impulsive rise of the acceleration and is followed by a phase of very gradual change of the aspect ratio (a nearly self-similar expansion) toward k ~ 1.5 at h ~ 10 Rs. The initial overexpansion of the CME cavity can be caused by flux conservation around a rising flux rope of decreasing axial current and by the addition of flux to a growing, or even newly forming,flux rope by magnetic reconnection. Further analysis will be required to decide which of these contributions is dominant. The data also suggest that the horizontal component of the impulsive cavity expansion (parallel to the solar surface) triggers the associated EUV wave, which subsequently detaches from the CME volume.Comment: in press, A&A, 201

Personalized medicine in surgical treatment combining tracking systems, augmented reality and 3D printing

Mención Internacional en el título de doctorIn the last twenty years, a new way of practicing medicine has been focusing on the problems and needs of each patient as an individual thanks to the significant advances in healthcare technology, the so-called personalized medicine. In surgical treatments, personalization has been possible thanks to key technologies adapted to the specific anatomy of each patient and the needs of the physicians. Tracking systems, augmented reality (AR), three-dimensional (3D) printing and artificial intelligence (AI) have previously supported this individualized medicine in many ways. However, their independent contributions show several limitations in terms of patient-to-image registration, lack of flexibility to adapt to the requirements of each case, large preoperative planning times, and navigation complexity. The main objective of this thesis is to increase patient personalization in surgical treatments by combining these technologies to bring surgical navigation to new complex cases by developing new patient registration methods, designing patient-specific tools, facilitating access to augmented reality by the medical community, and automating surgical workflows. In the first part of this dissertation, we present a novel framework for acral tumor resection combining intraoperative open-source navigation software, based on an optical tracking system, and desktop 3D printing. We used additive manufacturing to create a patient-specific mold that maintained the same position of the distal extremity during image-guided surgery as in the preoperative images. The feasibility of the proposed workflow was evaluated in two clinical cases (soft-tissue sarcomas in hand and foot). We achieved an overall accuracy of the system of 1.88 mm evaluated on the patient-specific 3D printed phantoms. Surgical navigation was feasible during both surgeries, allowing surgeons to verify the tumor resection margin. Then, we propose and augmented reality navigation system that uses 3D printed surgical guides with a tracking pattern enabling automatic patient-to-image registration in orthopedic oncology. This specific tool fits on the patient only in a pre-designed location, in this case bone tissue. This solution has been developed as a software application running on Microsoft HoloLens. The workflow was validated on a 3D printed phantom replicating the anatomy of a patient presenting an extraosseous Ewing’s sarcoma, and then tested during the actual surgical intervention. The results showed that the surgical guide with the reference marker can be placed precisely with an accuracy of 2 mm and a visualization error lower than 3 mm. The application allowed physicians to visualize the skin, bone, tumor and medical images overlaid on the phantom and patient. To enable the use of AR and 3D printing by inexperienced users without broad technical knowledge, we designed a step-by-step methodology. The proposed protocol describes how to develop an AR smartphone application that allows superimposing any patient-based 3D model onto a real-world environment using a 3D printed marker tracked by the smartphone camera. Our solution brings AR solutions closer to the final clinical user, combining free and open-source software with an open-access protocol. The proposed guide is already helping to accelerate the adoption of these technologies by medical professionals and researchers. In the next section of the thesis, we wanted to show the benefits of combining these technologies during different stages of the surgical workflow in orthopedic oncology. We designed a novel AR-based smartphone application that can display the patient’s anatomy and the tumor’s location. A 3D printed reference marker, designed to fit in a unique position of the affected bone tissue, enables automatic registration. The system has been evaluated in terms of visualization accuracy and usability during the whole surgical workflow on six realistic phantoms achieving a visualization error below 3 mm. The AR system was tested in two clinical cases during surgical planning, patient communication, and surgical intervention. These results and the positive feedback obtained from surgeons and patients suggest that the combination of AR and 3D printing can improve efficacy, accuracy, and patients’ experience In the final section, two surgical navigation systems have been developed and evaluated to guide electrode placement in sacral neurostimulation procedures based on optical tracking and augmented reality. Our results show that both systems could minimize patient discomfort and improve surgical outcomes by reducing needle insertion time and number of punctures. Additionally, we proposed a feasible clinical workflow for guiding SNS interventions with both navigation methodologies, including automatically creating sacral virtual 3D models for trajectory definition using artificial intelligence and intraoperative patient-to-image registration. To conclude, in this thesis we have demonstrated that the combination of technologies such as tracking systems, augmented reality, 3D printing, and artificial intelligence overcomes many current limitations in surgical treatments. Our results encourage the medical community to combine these technologies to improve surgical workflows and outcomes in more clinical scenarios.Programa de Doctorado en Ciencia y Tecnología Biomédica por la Universidad Carlos III de MadridPresidenta: María Jesús Ledesma Carbayo.- Secretaria: María Arrate Muñoz Barrutia.- Vocal: Csaba Pinte

Bibliography of Supersonic Cruise Research (SCR) program from 1980 to 1983

A bibliography for the Supersonic Cruise Research (SCR) and Variable Cycle Engine (VCE) Programs is presented. An annotated bibliography for the last 123 formal reports and a listing of titles for 44 articles and presentations is included. The studies identifies technologies for producing efficient supersonic commercial jet transports for cruise Mach numbers from 2.0 to 2.7