12 research outputs found
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
Previous and present "academic" research aiming at atomic scale understanding
is mainly concerned with the study of individual molecular processes possibly
underlying materials science applications. Appealing properties of an
individual process are then frequently discussed in terms of their direct
importance for the envisioned material function, or reciprocally, the function
of materials is somehow believed to be understandable by essentially one
prominent elementary process only. What is often overlooked in this approach is
that in macroscopic systems of technological relevance typically a large number
of distinct atomic scale processes take place. Which of them are decisive for
observable system properties and functions is then not only determined by the
detailed individual properties of each process alone, but in many, if not most
cases also the interplay of all processes, i.e. how they act together, plays a
crucial role. For a "predictive materials science modeling with microscopic
understanding", a description that treats the statistical interplay of a large
number of microscopically well-described elementary processes must therefore be
applied. Modern electronic structure theory methods such as DFT have become a
standard tool for the accurate description of individual molecular processes.
Here, we discuss the present status of emerging methodologies which attempt to
achieve a (hopefully seamless) match of DFT with concepts from statistical
mechanics or thermodynamics, in order to also address the interplay of the
various molecular processes. The new quality of, and the novel insights that
can be gained by, such techniques is illustrated by how they allow the
description of crystal surfaces in contact with realistic gas-phase
environments.Comment: 24 pages including 17 figures, related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm
Moduli Stabilisation versus Chirality for MSSM like Type IIB Orientifolds
We investigate the general question of implementing a chiral MSSM like
D-brane sector in Type IIB orientifold models with complete moduli
stabilisation via F-terms induced by fluxes and space-time instantons,
respectively gaugino condensates. The prototype examples are the KKLT and the
so-called large volume compactifications. We show that the ansatz of first
stabilising all moduli via F-terms and then introducing the Standard Model
module is misleading, as a chiral sector notoriously influences the structure
of non-perturbative effects and induces a D-term potential. Focusing for
concreteness on the large volume scenario, we work out the geometry of the
swiss-cheese type Calabi-Yau manifold P_[1,3,3,3,5][15]_(3,75) and analyse
whether controllable and phenomenologically acceptable Kaehler moduli
stabilisation can occur by the combination of F- and D-terms.Comment: 43 pages, 4 figures, v2: refs. adde
Low-dose ionising radiation and cardiovascular diseases - Strategies for molecular epidemiological studies in Europe
International audienceIt is well established that high-dose ionising radiation causes cardiovascular diseases. In contrast, the evidence for a causal relationship between long-term risk of cardiovascular diseases after moderate doses (0.5-5. Gy) is suggestive and weak after low doses (<0.5. Gy). However, evidence is emerging that doses under 0.5. Gy may also increase long-term risk of cardiovascular disease. This would have major implications for radiation protection with respect to medical use of radiation for diagnostic purposes and occupational or environmental radiation exposure. Therefore, it is of great importance to gain information about the presence and possible magnitude of radiation-related cardiovascular disease risk at doses of less than 0.5. Gy. The biological mechanisms implicated in any such effects are unclear and results from epidemiological studies are inconsistent. Molecular epidemiological studies can improve the understanding of the pathogenesis and the risk estimation of radiation-induced circulatory disease at low doses. Within the European DoReMi (Low Dose Research towards Multidisciplinary Integration) project, strategies to conduct molecular epidemiological studies in this field have been developed and evaluated. Key potentially useful European cohorts are the Mayak workers, other nuclear workers, uranium miners, Chernobyl liquidators, the Techa river residents and several diagnostic or low-dose radiotherapy patient cohorts. Criteria for informative studies are given and biomarkers to be investigated suggested. A close collaboration between epidemiology, biology and dosimetry is recommended, not only among experts in the radiation field, but also those in cardiovascular diseases. © 2015 Elsevier B.V