Finite Sized Atomistic Simulations of Screw Dislocations

The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider the response of dislocations to an applied stress and this introduces an additional force on the dislocation due to the presence of the boundary. Continuum mechanics is used to calculate the boundary force which is subsequently accounted for in the equilibrium condition for the dislocation. Using this formulation, the lattice resistance curve and the associated Peierls stress are calculated for screw dislocations in several close packed metals. As a concrete example of the boundary force method, we compute the bow out of a pinned screw dislocation; the line-tension of the dislocation is calculated from the results of the atomistic simulations using a variational principle that explicitly accounts for the boundary force.Comment: LaTex, 20 pages, 11 figure

Bauschinger effect in thin metal films: Discrete dislocation dynamics study

The effects of dislocation climb on plastic deformation during loading and unloading are studied using a two-dimensional discrete dislocation dynamics model. Simulations are performed for polycrystalline thin films passivated on both surfaces. Dislocation climb lowers the overall level of the stress inside thin films and reduces the work hardening rate. Climb decreases the density of dislocations in pile-ups and reduces back stresses. These factors result in a smaller Bauschinger effect on unloading compared to simulations without climb. As dislocations continue to climb at the onset of unloading and the dislocation density continues to increase, the initial unloading slope increases with decreasing unloading rate. Because climb disperses dislocations, fewer dislocations are annihilated during unloading, leading to a higher dislocation density at the end of the unloading step.Engineering and Applied Science

Structure and Strength of Dislocation Junctions: An Atomic Level Analysis

The quasicontinuum method is used to simulate three-dimensional Lomer-Cottrell junctions both in the absence and in the presence of an applied stress. The simulations show that this type of junction is destroyed by an unzipping mechanism in which the dislocations that form the junction are gradually pulled apart along the junction segment. The calculated critical stress needed for breaking the junction is comparable to that predicted by line tension models. The simulations also demonstrate a strong influence of the initial dislocation line directions on the breaking mechanism, an effect that is neglected in the macroscopic treatment of the hardening effect of junctions.Comment: 4 pages, 3 figure

The use of a direct bronchial challenge test in primary care to diagnose asthma

Many asthmatics in primary care have mild symptoms and lack airflow obstruction. If variable expiratory airflow limitation cannot be determined by spirometry or peak expiratory flow, despite a history of respiratory symptoms, a positive bronchial challenge test (BCT) can confirm the diagnosis of asthma. However, BCT is traditionally performed in secondary care. In this observational real-life study, we retrospectively analyze 5-year data of a primary care diagnostic center carrying out BCT by histamine provocation. In total, 998 primary care patients aged ≥16 years underwent BCT, without any adverse events reported. To explore diagnostic accuracy, we examine 584 patients with a high pretest probability of asthma. Fifty-seven percent of these patients have a positive BCT result and can be accurately diagnosed with asthma. Our real-life data show BCT is safe and feasible in a suitably equipped primary care diagnostic center. Furthermore, it could potentially reduce diagnostic referrals to secondary care

Epinephrine auto-injector prescriptions to food-allergic patients in primary care in The Netherlands

BACKGROUND: The knowledge of general practitioner(s) (GPs) regarding food allergy and anaphylaxis and practices in the prescription of epinephrine auto-injector(s) (EAIs) among GPs has previously only been studied using questionnaires and hypothetical cases. Therefore, there are currently no data as to whether or not GPs prescribe EAIs to high risk food-allergic patients presenting to primary care practices. The aim of this study was therefore to describe and evaluate practice in EAI prescription by GPs to food-allergic patients in The Netherlands. METHODS: Patients aged 12–23 years who consulted their GP for allergic symptoms were identified in a primary care database. Patients were classified as probably or unlikely to be food-allergic. A risk factor assessment was done to identify probably food-allergic patients at high risk for anaphylaxis to assess the need for an EAI. RESULTS: One hundred forty-eight out of 1015 patients consulted their GP for allergic symptoms due to food. Eighty patients were excluded from analysis because of incomplete records. Thirty-four patients were classified as probably food-allergic. Twenty-seven of them were considered high risk patients and candidates for an EAI. Importantly, only 10 of them had actually been prescribed an EAI by their GP. CONCLUSIONS: This study shows that high risk food-allergic patients that visit their GPs are often not prescribed an EAI. Thus, previously identified low rates of EAI ownership may be partly due to GPs not prescribing this medication to patients for whom it would be appropriate to do so. These data suggest that there is a need for improvement of the quality of care for high risk food-allergic patients in primary care

Personalized medication adherence management in asthma and COPD:a review of effective interventions and development of a practical adherence toolkit

BACKGROUND: Medication non-adherence management of patients with asthma/COPD remains challenging. Given the multitude of underlying causes, a personalized approach is required. The Test of Adherence to Inhalers (TAI) can identify reasons for non-adherence, but does not provide guidance on how to effectively act on results. OBJECTIVE: To develop a practical, evidence-based decision support toolkit for healthcare professionals managing adult patients with asthma and/or COPD, by matching TAI-identified adherence barriers to proven effective adherence enhancing interventions. METHODS: A literature review in PubMed and Embase was performed identifying interventions that enhanced medication adherence in adult patients with asthma and/or COPD. Randomised controlled trials (RCTs) published in English with full-texts available were included. Effective interventions were assessed by the Cochrane risk of bias tool, categorized, matched with specific TAI responses and developed into a practical TAI Toolkit. The Toolkit was assessed on content and usability (System Usability Scale, SUS) by a multidisciplinary group of healthcare professionals. RESULTS: Forty RCTs were included in the review. In total, seven effective interventions catergories were identified, informing the TAI Toolkit: reminders, educational interventions, motivational strategies, feedback on medication use, shared decision making, simplifying medication regimen and multiple component interventions. Healthcare professionals rated the TAI Toolkit with a mean SUS score of 71.4 (range: 57.5-80.0). CONCLUSION: Adherence can be improved using different interventions that the TAI Toolkit helps selecting. The TAI Toolkit was well received by healthcare professionals. Further research is required to test its validity, practicality and effectiveness in practice

Contrasting magma emplacement mechanisms within the Rogart igneous complex, NW Scotland, record the switch from regional contraction to strike-slip during the Caledonian orogeny

The Rogart igneous complex is unique within the northern Scottish Caledonides because it comprises an apparent continuum of magma types that records a progressive change in emplacement mechanisms related to large-scale tectonic controls. Syn-D2 leucogranites and late-D2 quartz monzodiorites were emplaced during crustal thickening and focused within the broad zone of ductile deformation associated with the Naver Thrust. In contrast, emplacement of the post-D2 composite central pluton was controlled by development of a steeply dipping dextral shear zone along the Loch Shin Line, interpreted as an anti-Riedel shear within the Great Glen Fault system. The mantle-derived nature of the late-to-post-D2 melts implies that the Naver Thrust and the Loch Shin Line were both crustal-scale structures along which magmas were channelled during deformation. A U–Pb zircon age of 425±1.5 Ma for the outer component of the central pluton provides an upper limit on regional deformation and metamorphism within host Moine rocks. These findings are consistent with the view that a fundamental change in tectonic regime occurred in the Scottish Caledonides at c. 425 Ma, corresponding to the switch from regional thrusting that resulted from the collision of Baltica and Laurentia, to the development of the orogen-parallel Great Glen Fault system

Assessing health status over time:Impact of recall period and anchor question on the minimal clinically important difference of copd health status tools

BACKGROUND: The Minimal Clinically Important Difference (MCID) assesses what change on a measurement tool can be considered minimal clinically relevant. Although the recall period can influence questionnaire scores, it is unclear if it influences the MCID. This study is the first to examine longitudinally the impact of the recall period of an anchor question and its design on the MCID of COPD health status tools using the COPD Assessment Test (CAT), Clinical COPD Questionnaire (CCQ) and the St. George's Respiratory Questionnaire (SGRQ). METHODS: Moderate to very severe COPD patients without respiratory co-morbidities were recruited during 3-week Pulmonary Rehabilitation (PR). CAT, CCQ and SGRQ were completed at baseline, discharge, 3, 6, 9 and 12 months. A 15-point Global Rating of Change scale (GRC) was completed at each follow-up. A five-point GRC was used as second anchor at 12 months. Mean change scores of a subset of patients indicating a minimal improvement on each of the anchor questions were considered the MCID. The MCID estimates over different time periods were compared with one another by evaluating the degree of overlap of Confidence Intervals (CI) adjusted for dependency. RESULTS: In total 451 patients were included (57.9 ± 6.6 years, 65% male, 50/39/11% GOLD II/III/IV), of which 309 completed follow-up. Baseline health status scores were 20.2 ± 7.3 (CAT), 2.9 ± 1.2 (CCQ) and 50.7 ± 17.3 (SGRQ). MCID estimates for improvement ranged - 3.1 to - 1.4 for CAT, - 0.6 to - 0.3 for CCQ, and - 10.3 to - 7.6 for SGRQ. Absolute higher - though not significant - MCIDs were observed for CAT and CCQ directly after PR. Significantly absolute lower MCID estimates were observed for CAT (difference - 1.4: CI -2.3 to - 0.5) and CCQ (difference - 0.2: CI -0.3 to -0.1) using a five-point GRC. CONCLUSIONS: The recall period of a 15-point anchor question seemed to have limited impact on the MCID for improvement of CAT, CCQ and SGRQ during PR; although a 3-week MCID estimate directly after PR might lead to absolute higher values. However, the design of the anchor question was likely to influence the MCID of CAT and CCQ. TRIAL REGISTRATION: RIMTCORE trial # DRKS00004609 and #12107 (Ethik-Kommission der Bayerischen Landesärztekammer)

Development of local shear bands and orientation gradients in fcc polycrystals

A finite element formulation which derives constitutive response from crystal plasticity theory is used to examine localized deformation in fcc polycrystals. The polycrystals are simple, idealized arrangements of grains. Localized deformations within individual grains lead to the development of domains that are separated by boundaries of high misorientation. Shear banding is seen to occur on a microscopic scale of grain dimensions. The important consequences of these simulations are that the predicted local inhomogeneities are meeting various requirements which make them possible nucleation sites for recrystallization