A polarizable interatomic force field for TiO2_2 parameterized using density functional theory

We report a classical interatomic force field for TiO$_2$, which has been parameterized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this new classical potential is tested by evaluating the structural properties, equation of state, phonon properties, thermal expansion, and some thermodynamic quantities such as entropy, free energy, and specific heat under constant volume. The good agreement of our results with {\em ab initio} calculations and with experimental data, indicates that our force-field describes the atomic interactions of TiO$_2$ in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy.Comment: Accepted for publication in Phys. Rev. B; Changes from v1 include multiple minor revisions and a re-write of the description of the force field in Section II

Splee:A declarative information-based language for multiagent interaction protocols

The Blindingly Simple Protocol Language (BSPL) is a novel information-based approach for specifying interaction protocols that can be enacted by agents in a fully decentralized manner via asynchronous messaging. We introduce Splee, an extension of BSPL. The extensions fall into two broad categories: multicast and roles. In Splee, a role binding is information that is dynamically generated during protocol enactment, potentially as the content (payload) of communication between two agents. Multicast communication is the idea that a message is sent to a set of agents. The two categories of extensions are interconnected via novel features such as set roles (the idea that a role binding can be a set of agents) and subroles (the idea that agents playing a role must be a subset of agents playing another role). We give the formal semantics of Splee and give small model characterizations of the safety and liveness of Splee protocols. We also introduce the pragmatic idea of query attachments for messages. Query attachments take advantage of Splee's information-orientation, and can help restrict the information (parameter bindings) communicated in a message

An Evaluation of Communication Protocol Languages for Engineering Multiagent Systems

Communication protocols are central to engineering decentralized multiagent systems. Modern protocol languages are typically formal and address aspects of decentralization, such as asynchrony. However, modern languages differ in important ways in their basic abstractions and operational assumptions. This diversity makes a comparative evaluation of protocol languages a challenging task. We contribute a rich evaluation of diverse and modern protocol languages. Among the selected languages, Scribble is based on session types; Trace-C and Trace-F on trace expressions; HAPN on hierarchical state machines, and BSPL on information causality. Our contribution is four-fold. One, we contribute important criteria for evaluating protocol languages. Two, for each criterion, we compare the languages on the basis of whether they are able to specify elementary protocols that go to the heart of the criterion. Three, for each language, we map our findings to a canonical architecture style for multiagent systems, highlighting where the languages depart from the architecture. Four, we identify design principles for protocol languages as guidance for future research

Testing the Extensional Detachment Paradigm: A Borehole Observatory in the Sevier Desert Basin

Low-angle normal faults or detachments are widely regarded as playing an important role in crustal extension and the development of rifted continental margins (Manatschal et al., 2007). However, no consensus exists on how to resolve the mechanical paradox implied by the gentle dips of these faults and by the general absence of evidence for associated seismicity (Sibson, 1985; Wernicke, 1995; Axen, 2004). As part of a new initiative to rationalize geological and geophysical evidence and our theoretical understanding of how rocks deform, a group of forty-seven scientists and drilling experts from five countries met for four days on 15–18 July 2008 to discuss the present status of the paradox and a borehole-based strategy for resolving it. The workshop was held at two venues in Utah (the Utah Department of Natural Resources in Salt Lake City, and Solitude Mountain Resort in the adjacent Wasatch Range), with a one-day field trip to the Sevier Desert basin of west-central Utah to examine the general setting of potential drill sites and the footwall geology of the Sevier Desert detachment (Canyon Range)

Exploring views on satisfaction with life in young children with chronic illness: an innovative approach to the collection of self-report data from children under 11

The objective of this study was to explore young children’s views on the impact of chronic illness on their life in order to inform future development of a patient-based self-report health outcome measure. We describe an approach to facilitating self-report views from young children with chronic illness. A board game was designed in order to obtain qualitative data from 39 children with a range of chronic illness conditions and 38 healthy controls ranging in age from 3 to 11 years. The format was effective in engaging young children in a self-report process of determining satisfaction with life and identified nine domains. The board game enabled children aged 5–11 years with chronic illness to describe the effects of living with illness on home, family, friends, school and life in general. It generated direct, non-interpreted material from children who, because of their age, may have been considered unable or limited their ability to discuss and describe how they feel. Obtaining this information for children aged 4 and under continues to be a challenge

Protocols over Things:A Decentralized Programming Model for the Internet of Things

Current programming models for developing Internet of Things (IoT) applications are logically centralized and ill-suited for most IoT applications. We contribute Protocols over Things, a decentralized programming model that represents an IoT application via a protocol between the parties involved and provides improved performance over network-level delivery guarantees

Non-contrast renal magnetic resonance imaging to assess perfusion and corticomedullary differentiation in health and chronic kidney disease

AIMS Arterial spin labelling (ASL) MRI measures perfusion without administration of contrast agent. While ASL has been validated in animals and healthy volunteers (HVs), application to chronic kidney disease (CKD) has been limited. We investigated the utility of ASL MRI in patients with CKD. METHODS We studied renal perfusion in 24 HVs and 17 patients with CKD (age 22-77 years, 40% male) using ASL MRI at 3.0T. Kidney function was determined using estimated glomerular filtration rate (eGFR). T1 relaxation time was measured using modified look-locker inversion and xFB02;ow-sensitive alternating inversion recovery true-fast imaging and steady precession was performed to measure cortical and whole kidney perfusion. RESULTS T1 was higher in CKD within cortex and whole kidney, and there was association between T1 time and eGFR. No association was seen between kidney size and volume and either T1, or ASL perfusion. Perfusion was lower in CKD in cortex (136 ± 37 vs. 279 ± 69 ml/min/100 g; p < 0.001) and whole kidney (146 ± 24 vs. 221 ± 38 ml/min/100 g; p < 0.001). There was significant, negative, association between T1 longitudinal relaxation time and ASL perfusion in both the cortex (r = -0.75, p < 0.001) and whole kidney (r = -0.50, p < 0.001). There was correlation between eGFR and both cortical (r = 0.73, p < 0.01) and whole kidney (r = 0.69, p < 0.01) perfusion. CONCLUSIONS Significant differences in renal structure and function were demonstrated using ASL MRI. T1 may be representative of structural changes associated with CKD; however, further investigation is required into the pathological correlates of reduced ASL perfusion and increased T1 time in CKD

Investigating bacteriophages targeting the opportunistic pathogen Acinetobacter baumannii

The multi-drug resistance of the opportunistic pathogen Acinetobacter baumannii is of growing concern, with many clinical isolates proving to be resistant to last resort as well as front line antibiotic treatments. The use of bacteriophages is an attractive alternative to controlling and treating this emerging nosocomial pathogen. In this study, we have investigated bacteriophages collected from hospital wastewater in Thailand and we have explored their activity against clinical isolates of A. baumannii. Bacteriophage vB_AbaM_PhT2 showed 28% host range against 150 multidrug resistant (MDR) isolates and whole genome sequencing did not detect any known virulence factors or antibiotic resistance genes. Purified vB_AbaM_PhT2 samples had endotoxin levels below those recommended for preclinical trials and were not shown to be directly cytotoxic to human cell lines in vitro. The treatment of human brain and bladder cell lines grown in the presence of A. baumannii with this bacteriophage released significantly less lactate dehydrogenase compared to samples with no bacteriophage treatment, indicating that vB_AbaM_PhT2 can protect from A. baumannii induced cellular damage. Our results have also indicated that there is synergy between this bacteriophage and the end line antibiotic colistin. We therefore propose bacteriophage vB_AbaM_PhT2 as a good candidate for future research and for its potential development into a surface antimicrobial for use in hospitals. View Full-Tex