Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: Barrier crossing in an asymmetrical double-well

Quantum-mechanical reaction rate constants were calculated from centroid molecular dynamics (CMD) simulations, for the case of barrier crossing in an asymmetrical double-well potential bilinearly coupled to a harmonic bath. The calculation is based on a recently proposed formulation of the reaction rate constant in terms of the position—flux correlation function, which can be approximated via CMD in a well-defined manner. The predictions of CMD and various simplified versions of it are compared to exact results, which were obtained via the quasi-adiabatic propagator path integral (QUAPI) method, and/or path integral quantum transition state theory (PI-QTST). The predictions based on CMD are found to be in good agreement with both.     

How do clinicians reconcile conditions and medications? The cognitive context of medication reconciliation

Medication omissions and dosing failures are frequent during transitions in patient care. Medication reconciliation (MR) requires bridging discrepancies in a patient’s medical history as a setting for care changes. MR has been identified as vulnerable to failure, and a clinician’s cognition during MR remains poorly described in the literature. We sought to explore cognition in MR tasks. Specifically, we sought to explore how clinicians make sense of conditions and medications. We observed 24 anesthesia providers performing a card-sorting task to sort conditions and medications for a fictional patient. We analyzed the spatial properties of the data using statistical methods. Most of the participants (58%) arranged the medications along a straight line (p < 0.001). They sorted medications by organ systems (Friedman’s χ ²(54) = 325.7, p < 0.001). These arrangements described the clinical correspondence between each two medications (Wilcoxon W = 192.0, p < 0.001). A cluster analysis showed that the subjects matched conditions and medications related to the same organ system together (Wilcoxon W = 1917.0, p < 0.001). We conclude that the clinicians commonly arranged the information into two groups (conditions and medications) and assigned an internal order within these groups, according to organ systems. They also matched between conditions and medications according to similar criteria. These findings were also supported by verbal protocol analysis. The findings strengthen the argument that organ-based information is pivotal to a clinician’s cognition during MR. Understanding the strategies and heuristics, clinicians employ through the MR process may help to develop practices to promote patient safety.     

Stereoselective recognition of monolayers of cholesterol, ent-cholesterol, and epicholesterol by an antibody

The interaction between a monoclonal antibody and four distinct monolayers with varying degrees of structural, chemical, and stereochemical similarity were studied and quantified. The antibody, raised and selected against cholesterol monohydrate crystals, interacts with cholesterol monolayers stereospecifically, but not enantiospecifically. Monolayers of ent-cholesterol molecules, which are chemically identical to cholesterol and whose structure is the exact mirror image of the cholesterol monolayer, interact with the antibody to the same extent as the cholesterol monolayers. The affinity of the antibody for both enantiomeric monolayers is extremely high. However, the antibody does not interact with monolayers of epicholesterol, which is an epimer of cholesterol: The hydroxy group in epicholesterol is in the 3alpha position rather than in the 3beta position, imposing a different angle between the hydroxy group and the rigid steroid backbone, and a different packing of the molecules. Monolayers of triacontanol, a long-chain primary aliphatic alcohol, interact with the antibody to a lesser extent than the cholesterol and ent-cholesterol monolayers, presumably due to the structural flexibility of the triacontanol molecule. The lack of chiral discrimination by the antibody is thus correlated to the level at which the chirality is exposed at the surface of the monolayers.     

On a periodic training sequence in DFE to reduce the steady-stateerror probability

A periodic transmission of a short resetting sequence used to “fill up” the decision-feedback equalizer feedback filter memory with correct symbols is proposed to reduce the propagation error. Two strategies are considered: full and partial reset, where the entire memory and some part of it is reset, respectively. For any given steady-state bit-error rate, the period of the resetting sequence is found by use of the Markov chain limit theorem. It is shown, via an illustrative example, that for low signal-to-noise ratio (SNR), the resetting strategy outperforms Bose-Chaudhuri-Hocquenghen (BCH) code with the same code rate. Moreover, a joint resetting and error correction coding strategy is considered, which is better than BCH code for low and medium SNR     

Making sense of diseases in medication reconciliation

Patients are most at risk during transitions in care across settings and providers. The communication and reconciliation of an accurate medication list throughout the care continuum are essential in the reduction in transition-related adverse drug events. Most current research focuses on the outcomes of reconciliation interventions, yet not on the clinician’s perspective. We aimed to explore clinicians’ cognitive processes and heuristics of making sense of patients’ disease histories. We used the affinity diagram method to simulate real-life medication reconciliation with 24 clinicians. The participants were given paper cards with diseases and medications representing a real case from an anesthesiology department. The task was to sort the cards in a set that made sense to the clinician. The experiment was video-recorded, and the data were analyzed using a quantitative spatial analysis technique. Levene’s test for equality of variance showed that 79% of the 24 participants arranged the diseases along a straight line (p < 0.001). With only few exceptions, the diseases were arranged along the line in a fixed order, from cardiac conditions to depression (Friedman’s χ²(44) = 291.9, p < 0.001). We learn from this study that although clinicians employ a variety of coping strategies while reconciling patients’ medical histories, there are common reconciliation strategies. Understanding heuristics and the mental models clinicians have for the reconciliation process may help to develop and implement methods and tools to promote safety research and practice.     

The effects of impurity elements on the reduction of wustite and magnetite to iron in CO/CO2 and H2/H2O gas mixtures

The reduction of dense wustite and magnetite samples in CO/CO₂ and H₂/H₂O gas mixtures has shown that impurity elements in solid solution in the oxides can significantly affect the reaction mechanisms operative during reduction and the conditions for porous iron growth. In general, the presence of P, Mg, Ti, Si, Ca, K, and Na in wustite favors, in order of increasing strength, the formation of the porous iron product morphology. Aluminum, on the other hand, significantly reduces the range of gas conditions over which the porous iron microstructure may be obtained. S. GEVA, formerly Research Assistant, Department of Mining and Metallurgical Engineering, University of Queensland. D.H. St. JOHN, formerly Senior Lecturer, Department of Mining and Metallurgical Engineering, University of Queensland.     

Perceptual priming of proper names in young and older normal adults and a patient with prosopanomia.

The purpose of this study was to determine if normal participants and a patient with prosopanomia can be perceptually primed for proper names. To this end, 2 experiments were conducted. In Experiment 1, normative data were collected on 4 proper-name priming tasks. The variables of levels of processing at encoding and age were manipulated. Robust priming results were obtained that were not influenced by either of these variables. The results of Experiment 2 indicated that prosopanomic patient, N.G., demonstrated normal repetition priming, despite her marked impairment in deliberate retrieval of person and city names. These results are interpreted in terms of a dissociation between explicit and implicit memory for proper names and suggest that the deficit in prosopanomia only involves deliberate access to the name; access to presemantic representations of the visual word form remains intact. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

ECR plasma etch fabrication of C-doped base InGaAs/InP DHBT structures: A comparison of CH4/H2/Ar vs BCl3/N2 plasma etch chemistries

We compare ECR plasma etch fabrication of self-aligned thin emitter carbondoped base InGaAs/InP DHBT structures using either CH₄/H₂/Ar or BCl₃/N₂ etch chemistries. Detrimental hydrogen passivation of the carbon doping in the base region of our structure during CH₄/H₂/Ar dry etching of the emitter region is observed. Initial conductivity is not recovered with annealing up to a temperature of 500°C. This passivation is not due to damage from the dry etching or from the MOMBE growth process, since DHBT structures which are ECR plasma etched in BCl₃/N₂ have the same electrical characteristics as wet etched controls. It is due to hydrogen implantation from the plasma exposure. This is supported with secondary ion mass spectroscopy profiles of structures which are etched in CH₄/D₂/Ar showing an accumulation of deuterium in the C-doped base region.