Microelectrical characterisation of diamond films: an attempt to understand the structural influence on electrical transport phenomena

The properties of microelectrical conduction in microwave plasma assisted chemical vapour deposition (MPCVD) diamond films were investigated using an atomic force microscopy probe, giving a morphological map of the electrical conduction with a spatial resolution better than 500 nm. Also, a cathodoluminescence map with a spatial resolution of about 1 mu m was obtained, giving the possibility of correlating the defects involved in the different carrier transport phenomena. Using micro-Raman analysis several bands could be identified. It is found that the defects responsible for the cathodoluminescence (CL) blue band are responsible for the major part of the electrical conduction in diamond films, while the defects localised in < 111 > surfaces, responsible for the green CL emission, could be involved in a less conductive process. (C) 2000 Elsevier Science S.A. All rights reserved.

Path-integral and Coarse-graining Strategies for Complex Molecular Phenomena

Molecular simulation provides a powerful tool for connecting molecular-level processes to physical observables. However, the facility to make those connections relies upon the application and development of theoretical methods that permit appropriate descriptions of the systems or processes to be studied. In this thesis, we utilize molecular simulation to study and predict two phenomena with very different theoretical challenges, beginning with (1) lithium-ion transport behavior in polymers and following with (2) equilibrium isotope effects with relevance to position-specific and clumped isotope studies. In the case of ion transport in polymers, there is motivation to use molecular simulation to provide guidance in polymer electrolyte design, but the length and timescales relevant for ion diffusion in polymers preclude the use of direct molecular dynamics simulation to compute ion diffusivities in more than a handful of candidate systems. In the case of equilibrium isotope effects, the thermodynamic driving forces for isotopic fractionation are often fundamentally quantum mechanical in nature, and the high precision of experimental instruments demands correspondingly accurate theoretical approaches. Herein, we describe respectively coarse-graining and path-integral strategies to address outstanding questions in these two subject areas.

DIFFUSE-INTERFACE FIELD APPROACH TO MODELING SELF-ASSEMBLY OF HETEROGENEOUS COLLOIDAL SYSTEMS AND RELATED DIPOLE-DIPOLE INTERACTION PHENOMENA

Colloid self-assembly under external control is a new route to fabrication of advanced materials with novel microstructures and appealing functionalities. The kinetic processes of colloidal self-assembly have attracted great interests also because they are similar to many atomic level kinetic processes of materials. In the past decades, rapid technological progresses have been achieved on producing shape-anisotropic, patchy, core-shell structured particles and particles with electric/magnetic charges/dipoles, which greatly enriched the self-assembled structures. Multi-phase carrier liquids offer new route to controlling colloidal self-assembly. Therefore, heterogeneity is the essential characteristics of colloid system, while so far there still lacks a model that is able to efficiently incorporate these possible heterogeneities. This thesis is mainly devoted to development of a model and computational study on the complex colloid system through a diffuse-interface field approach (DIFA), recently developed by Wang et al. This meso-scale model is able to describe arbitrary particle shape and arbitrary charge/dipole distribution on the surface or body of particles. Within the framework of DIFA, a Gibbs-Duhem-type formula is introduced to treat Laplace pressure in multi-liquid-phase colloidal system and it obeys Young-Laplace equation. The model is thus capable to quantitatively study important capillarity related phenomena. Extensive computer simulations are performed to study the fundamental behavior of heterogeneous colloidal system. The role of Laplace pressure is revealed in determining the mechanical equilibrium of shape-anisotropic particles at fluid interfaces. In particular, it is found that the Laplace pressure plays a critical role in maintaining the stability of capillary bridges between close particles, which sheds light on a novel route to in situ firming compact but fragile colloidal microstructures via capillary bridges. Simulation results also show that competition between like-charge repulsion, dipole-dipole interaction and Brownian motion dictates the degree of aggregation of heterogeneously charged particles. Assembly and alignment of particles with magnetic dipoles under external field is studied. Finally, extended studies on the role of dipole-dipole interaction are performed for ferromagnetic and ferroelectric domain phenomena. The results reveal that the internal field generated by dipoles competes with external field to determine the dipole-domain evolution in ferroic materials.

GIS-integrated mathematical modeling of social phenomena at macro- and micro- levels—a multivariate geographically-weighted regression model for identifying locations vulnerable to hosting terrorist safe-houses: France as case study

Adaptability and invisibility are hallmarks of modern terrorism, and keeping pace with its dynamic nature presents a serious challenge for societies throughout the world. Innovations in computer science have incorporated applied mathematics to develop a wide array of predictive models to support the variety of approaches to counterterrorism. Predictive models are usually designed to forecast the location of attacks. Although this may protect individual structures or locations, it does not reduce the threat—it merely changes the target. While predictive models dedicated to events or social relationships receive much attention where the mathematical and social science communities intersect, models dedicated to terrorist locations such as safe-houses (rather than their targets or training sites) are rare and possibly nonexistent. At the time of this research, there were no publically available models designed to predict locations where violent extremists are likely to reside. This research uses France as a case study to present a complex systems model that incorporates multiple quantitative, qualitative and geospatial variables that differ in terms of scale, weight, and type. Though many of these variables are recognized by specialists in security studies, there remains controversy with respect to their relative importance, degree of interaction, and interdependence. Additionally, some of the variables proposed in this research are not generally recognized as drivers, yet they warrant examination based on their potential role within a complex system. This research tested multiple regression models and determined that geographically-weighted regression analysis produced the most accurate result to accommodate non-stationary coefficient behavior, demonstrating that geographic variables are critical to understanding and predicting the phenomenon of terrorism. This dissertation presents a flexible prototypical model that can be refined and applied to other regions to inform stakeholders such as policy-makers and law enforcement in their efforts to improve national security and enhance quality-of-life.

Flow Phenomena: Fluids, Heat and Mass

In this book are published results of high-tech application of computational modeling and simulation the dynamics of different flows, heat and mass transfer in different fields of science and engineering.

From the Humpata Plateau to Namibe Desert, SW Angola

After the Congress, a six-day field trip, will be held through three southwestern provinces of Angola (Huíla, Namibe and Cunene), every day starting and ending in the city of Lubango, for overnight stay in Lubango, with the purpose to observe some of the main sites of geological interest in this zone of Angola. The itinerary of this field trip presents the geologic history of Southwestern Angola and its evolution in the scope of the Congo Craton, through a trip that begins in the first excursion days by the oldest geologic formations and phenomena until the recent geologic formations and phenomena on the last excursion days. On the first and second excursion days, September 5th and September 6th, the field trip will go along the Kunene Anorthosite Complex of Angola (KAC), to observe some petrographic features of the KAC that are important to understand the emplacement of this huge igneous massif of the early Kibarean age. These days of the field trip allow the observation of Earthen Construction, because this region of Cunene is privileged to appreciate a kind of Eco-construction, made of raw earth and in wattle and daub, built with ancient techniques, which constitute a real GeoHeritage. On September 7th, in the morning, the destination will be Tundavala, to visit Tundavala Gap, a huge escarpment of more than 1,000 m high cutted in Neo-Archean and Paleo-Proterozoic igneous rocks, the Ruins of Tundavala (quartzite blocks with sedimentary structures) and Tundavala Waterfalls on a quartzitic scarp. After lunch, the field trip continues towards Humpata plateau to observe the panoramic view over Lubango city from the Statue of Cristo Rei, then the outcrops of dolomitic limestones with stromatolites and dolerites and finally the Leba passage, a huge escarpment and one of the most spectacular parts of the Serra da Chela, traversed by a mountain road built in the early 70s of the last century, that can be observed from the belvedere of the Serra da Chela. On September 8th, the destination is the carbonatite complexes of Tchivira and Bonga, belonging to the Mesozoic alkaline massifs of ultrabasic rocks, a rift valley system that occurs during the Early Cretaceous. In this forth excursion day, due to the huge dimensions of these two carbonatite structures it will be visited, only, the Complex of Bonga, namely the outcrops of the northern part of the structure and secondary deposits on the boundary on the southern part of the of the Complex. The last two excursion days, September 9th and September 10th, are to observe the Cretaceous Basin of Namibe. On September 9th, the northern part of Namibe Basin will be visited to observe the volcanic basic rocks of Namibe as well as the interesting paleontological site of Bentiaba. On September 10th, the destination is the southern and more recent part of Namibe Basin, where on the Namib Desert, the exotic plant Welwitschia mirabilis can be observed, as well as Arco, an oasis in the desert. This last excursion day, ends up at the dunes of Tombwa near the mouth of Curoca river and the beautiful bay of Tombwa, where can be observed heavy minerals in their beach sands.

Lithic economy and territory of Epipaleolithic hunter–gatherers in the Middle Tagus: The case of Pena d'Água (Portugal)

In Central Portugal (westernmost Eurasia) the transition from the traditional Pleistocene hunter–gatherer societies to the complex Mesolithic societies of the Holocene has been debated for decades. While some argue that these differences were a progressive phenomenon that started with the shift from the Pleistocene to the Holocene, others defend that the Late Pleistocene patterns were fairly similar to those of the Epipaleolithic and that the major shift was rapid, dramatic and triggered by the necessary adaptation to the 8.2 ka cal BP (8.09–8.25 ka cal BP) climatic event. The study of lithic raw material provenance might be useful for this discussion, since it has been suggested that the Magdalenian and Epipaleolithic populations from this region were collecting this resources within a close range territory, whereas the Mesolithic populations were acquiring them at longer distances. In this paper, we present the results from p-XRF, VP-SEM-EDS and μ-XRD analysis done on the Epipaleolithic lithic assemblage from Pena d'Água Rockshelter, and in some geological samples from secondary sources located ∼14 km from this site. This layer is of major relevance for this debate since it is dated from 8.19 ka cal BP. If the transition was gradual, it would be expected that this assemblage would show some traits of higher-complexity seen in the Mesolithic, namely of longer distance acquisition. However, our results indicate correspondence between the archaeological chert types and some of the geological sources. The differences seen between the archaeological specimens and geological samples are mostly present in traits that can be related with manufacture, handling and post-depositional phenomena. The results suggest that, in what concerns to the economy of abiotic resources, the Epipaleolithic populations living at the time of the dramatic 8.2 ka cal BP cold event, were performing a short range acquisition of lithic raw materials which reinforces the idea of continuity from the Late Pleistocene to the 8.2 ka cal BP event and an abrupt and dramatic shift soon after this phenomena.

Determination of rare earth elements in geological samples using the agilent SVDV ICP-OES.

2016