Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations

We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to 16 ps. The calculated liquid S(k,omega) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k,omega) is in qualitative agreement with that obtained experimentally by Maley et al. Our results suggest that the ab initio approach is sufficient to allow approximate calculations of S(k,omega) in both liquid and amorphous materials.Comment: 31 pages and 8 figures. Accepted for Phys. Rev.

Thermodynamic Behavior of a Model Covalent Material Described by the Environment-Dependent Interatomic Potential

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon exhibits a range of unusual properties typically found in more complex materials, such as the existence of two structurally distinct disordered phases, a density decrease upon melting of the low-temperature amorphous phase, and negative thermal expansion coefficients for both the crystal (at high temperatures) and the amorphous phase (at all temperatures). Structural differences between the two disordered phases also lead to a first-order transition between them, which suggests the existence of a second critical point, as is believed to exist for amorphous forms of frozen water. For EDIP-Si, however, the unusual behavior is associated not only with the open nature of tetrahedral bonding but also with a competition between four-fold (covalent) and five-fold (metallic) coordination. The unusual behavior of the model and its unique ability to simulation the liquid/amorphous transition on molecular-dynamics time scales make it a suitable prototype for fundamental studies of anomalous thermodynamics in disordeered systems.Comment: 48 pages (double-spaced), 13 figure

Cognitive Computation sans Representation

The Computational Theory of Mind (CTM) holds that cognitive processes are essentially computational, and hence computation provides the scientific key to explaining mentality. The Representational Theory of Mind (RTM) holds that representational content is the key feature in distinguishing mental from non-mental systems. I argue that there is a deep incompatibility between these two theoretical frameworks, and that the acceptance of CTM provides strong grounds for rejecting RTM. The focal point of the incompatibility is the fact that representational content is extrinsic to formal procedures as such, and the intended interpretation of syntax makes no difference to the execution of an algorithm. So the unique 'content' postulated by RTM is superfluous to the formal procedures of CTM. And once these procedures are implemented in a physical mechanism, it is exclusively the causal properties of the physical mechanism that are responsible for all aspects of the system's behaviour. So once again, postulated content is rendered superfluous. To the extent that semantic content may appear to play a role in behaviour, it must be syntactically encoded within the system, and just as in a standard computational artefact, so too with the human mind/brain - it's pure syntax all the way down to the level of physical implementation. Hence 'content' is at most a convenient meta-level gloss, projected from the outside by human theorists, which itself can play no role in cognitive processing

Water Chemisorption and Reconstruction of the MgO Surface

The observed reactivity of MgO with water is in apparent conflict with theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab-initio total energy calculations which show that a chemisorption reaction involving a reconstruction to form a (111) hydroxyl surface is strongly preferred with Delta E = -90.2kJ/mol. We conclude that protonation stabilizes the otherwise unstable (111) surface and that this, not the bare (001), is the most stable surface of MgO under ambient conditions.Comment: RevTeX, 4 pages, 1 Encapsulated Postscript Figur

The Structure, Dynamics and Electronic Structure of Liquid Ag-Se Alloys Investigated by Ab Initio Simulation

Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are based on density-functional theory in the local density approximation and on the pseudopotential plane-wave method. The reliability of the simulations is confirmed by detailed comparisons with very recent neutron diffraction results for the partial structure factors and radial distribution functions (RDF) of the stoichiometric liquid Ag2Se. The simulations show a dramatic change of the Se-Se RDF with increasing Se content. This change is due to the formation of Se clusters bound by covalent bonds, the Se-Se bond length being almost the same as in pure c-Se and l-Se. The clusters are predominantly chain-like, but for higher x a large fraction of 3-fold coordinated Se atoms is also found. It is shown that the equilibrium fractions of Se present as isolated atoms and in clusters can be understood on a simple charge-balance model based on an ionic interpretation. The Ag and Se diffusion coefficients both increase with Se content, in spite of the Se clustering. An analysis of the Se-Se bond dynamics reveals surprisingly short bond lifetimes of less than 1 ps. The changes in the density of states with composition arise directly from the formation of Se-Se covalent bonds. Results for the electronic conductivity obtained using the Kubo-Greenwood approximation are in adequate agreement with experiment for l-Ag2Se, but not for the high Se contents. Possible reasons for this are discussed.Comment: 14 pages, Revtex, 14 Postscript figures embedded in the tex

Biofilm-inhibiting effect and anti-infective activity of N,C-linked aryl isoquinolines and the use thereof

Anti-infective and biofilm-inhibiting activities of aryl isoquinoline-derivatives of the general formulae 1 to 3 Figure US08173673-20120508-C00001 are described

A learning robot for cognitive camera control in minimally invasive surgery

Background!#!We demonstrate the first self-learning, context-sensitive, autonomous camera-guiding robot applicable to minimally invasive surgery. The majority of surgical robots nowadays are telemanipulators without autonomous capabilities. Autonomous systems have been developed for laparoscopic camera guidance, however following simple rules and not adapting their behavior to specific tasks, procedures, or surgeons.!##!Methods!#!The herein presented methodology allows different robot kinematics to perceive their environment, interpret it according to a knowledge base and perform context-aware actions. For training, twenty operations were conducted with human camera guidance by a single surgeon. Subsequently, we experimentally evaluated the cognitive robotic camera control. A VIKY EP system and a KUKA LWR 4 robot were trained on data from manual camera guidance after completion of the surgeon's learning curve. Second, only data from VIKY EP were used to train the LWR and finally data from training with the LWR were used to re-train the LWR.!##!Results!#!The duration of each operation decreased with the robot's increasing experience from 1704 s ± 244 s to 1406 s ± 112 s, and 1197 s. Camera guidance quality (good/neutral/poor) improved from 38.6/53.4/7.9 to 49.4/46.3/4.1% and 56.2/41.0/2.8%.!##!Conclusions!#!The cognitive camera robot improved its performance with experience, laying the foundation for a new generation of cognitive surgical robots that adapt to a surgeon's needs

Association analysis of photoperiodic flowering time genes in west and central African sorghum [sorghum bicolor (L.) Moench]

Photoperiod-sensitive flowering is a key adaptive trait for sorghum (Sorghum bicolor) in West and Central Africa. In this study we performed an association analysis to investigate the effect of polymorphisms within the genes putatively related to variation in flowering time on photoperiod-sensitive flowering in sorghum. For this purpose a genetically characterized panel of 219 sorghum accessions from West and Central Africa was evaluated for their photoperiod response index (PRI) based on two sowing dates under field conditions

The Relationship Between Belief and Credence

Sometimes epistemologists theorize about belief, a tripartite attitude on which one can believe, withhold belief, or disbelieve a proposition. In other cases, epistemologists theorize about credence, a fine-grained attitude that represents one’s subjective probability or confidence level toward a proposition. How do these two attitudes relate to each other? This article explores the relationship between belief and credence in two categories: descriptive and normative. It then explains the broader significance of the belief-credence connection and concludes with general lessons from the debate thus far

MOG-IgG in NMO and related disorders: a multicenter study of 50 patients. Part 1: Frequency, syndrome specificity, influence of disease activity, long-term course, association with AQP4-IgG, and origin

BACKGROUND: Antibodies to myelin oligodendrocyte glycoprotein (MOG-IgG) have been suggested to play a role in a subset of patients with neuromyelitis optica and related disorders. OBJECTIVE: To assess (i) the frequency of MOG-IgG in a large and predominantly Caucasian cohort of patients with optic neuritis (ON) and/or myelitis; (ii) the frequency of MOG-IgG among AQP4-IgG-positive patients and vice versa; (iii) the origin and frequency of MOG-IgG in the cerebrospinal fluid (CSF); (iv) the presence of MOG-IgG at disease onset; and (v) the influence of disease activity and treatment status on MOG-IgG titers. METHODS: 614 serum samples from patients with ON and/or myelitis and from controls, including 92 follow-up samples from 55 subjects, and 18 CSF samples were tested for MOG-IgG using a live cell-based assay (CBA) employing full-length human MOG-transfected HEK293A cells. RESULTS: MOG-IgG was detected in 95 sera from 50 patients with ON and/or myelitis, including 22/54 (40.7 %) patients with a history of both ON and myelitis, 22/103 (21.4 %) with a history of ON but no myelitis and 6/45 (13.3 %) with a history of longitudinally extensive transverse myelitis but no ON, and in 1 control patient with encephalitis and a connective tissue disorder, all of whom were negative for AQP4-IgG. MOG-IgG was absent in 221 further controls, including 83 patients with AQP4-IgG-seropositive neuromyelitis optica spectrum disorders and 85 with multiple sclerosis (MS). MOG-IgG was found in 12/18 (67 %) CSF samples from MOG-IgG-seropositive patients; the MOG-IgG-specific antibody index was negative in all cases, indicating a predominantly peripheral origin of CSF MOG-IgG. Serum and CSF MOG-IgG belonged to the complement-activating IgG1 subclass. MOG-IgG was present already at disease onset. The antibodies remained detectable in 40/45 (89 %) follow-up samples obtained over a median period of 16.5 months (range 0-123). Serum titers were higher during attacks than during remission (p < 0.0001), highest during attacks of simultaneous myelitis and ON, lowest during acute isolated ON, and declined following treatment. CONCLUSIONS: To date, this is the largest cohort studied for IgG to human full-length MOG by means of an up-to-date CBA. MOG-IgG is present in a substantial subset of patients with ON and/or myelitis, but not in classical MS. Co-existence of MOG-IgG and AQP4-IgG is highly uncommon. CSF MOG-IgG is of extrathecal origin. Serum MOG-IgG is present already at disease onset and remains detectable in the long-term course. Serum titers depend on disease activity and treatment status