Benchmarking break-junction techniques: electric and thermoelectric characterization of naphthalenophanes.

Break-junction techniques provide the possibility to study electric and thermoelectric properties of single-molecule junctions in great detail. These techniques rely on the same principle of controllably breaking metallic contacts in order to create single-molecule junctions, whilst keeping track of the junction's conductance. Here, we compare results from mechanically controllable break junction (MCBJ) and scanning tunneling microscope (STM) methods, while characterizing conductance properties of the same novel mechanosensitive para- and meta-connected naphtalenophane compounds. In addition, thermopower measurements are carried out for both compounds using the STM break junction (STM-BJ) technique. For the conductance experiments, the same data processing using a clustering analysis is performed. We obtain to a large extent similar results for both methods, although values of conductance and stretching lengths for the STM-BJ technique are slightly larger in comparison with the MCBJ. STM-BJ thermopower experiments show similar Seebeck coefficients for both compounds. An increase in the Seebeck coefficient is revealed, whilst the conductance decreases, after which it saturates at around 10 µV K-1. This phenomenon is studied theoretically using a tight binding model. It shows that changes of molecule-electrode electronic couplings combined with shifts of the resonance energies explain the correlated behavior of conductance and Seebeck coefficient.

Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach.

Single molecules can be used as miniaturized functional electronic components, when contacted by macroscopic electrodes. Mechanosensitivity describes a change in conductance for a certain change in electrode separation and is a desirable feature for applications such as ultrasensitive stress sensors. We combine methods of artificial intelligence with high-level simulations based on electronic structure theory to construct optimized mechanosensitive molecules from predefined, modular molecular building blocks. In this way, we overcome time-consuming, inefficient trial-and-error cycles in molecular design. We unveil the black box machinery usually connected to methods of artificial intelligence by presenting all-important evolutionary processes. We identify the general features that characterize well-performing molecules and point out the crucial role of spacer groups for increased mechanosensitivity. Our genetic algorithm provides a powerful way to search chemical space and to identify the most promising molecular candidates.

Reduced Awareness for Osteoporosis in Hip Fracture Patients Compared to Elderly Patients Undergoing Elective Hip Replacement.

Background: Osteoporotic fractures are associated with a loss of quality of life, but only few patients receive an appropriate therapy. Therefore, the present study aims to investigate the awareness of musculoskeletal patients to participate in osteoporosis assessment and to evaluate whether there are significant differences between acute care patients treated for major fractures of the hip compared to elective patients treated for hip joint replacement.; Methods: From May 2015 to December 2016 patients who were undergoing surgical treatment for proximal femur fracture or total hip replacement due to osteoarthritis and were at risk for an underlying osteoporosis (female > 60 and male > 70 years) were included in the study and asked to complete a questionnaire assessing the awareness for an underlying osteoporosis. ASA Score, FRAX Score, and demographic information have also been examined. Results: In total 268 patients (female = 194 (72.0%)/male = 74 (28%)), mean age 77.7 years (±7.7) undergoing hip surgery were included. Of these, 118 were treated for fracture-related etiology and 150 underwent total hip arthroplasty in an elective care setting. Patients were interviewed about their need for osteoporosis examination during hospitalization. Overall, 76 of 150 patients receiving elective care (50.7%) considered that an examination was necessary, whereas in proximal femur fracture patients the awareness was lower, and the disease osteoporosis was assessed as threatening by significantly fewer newly fractured patients. By comparison, patients undergoing trauma surgery had a considerably greater risk of developing another osteoporotic fracture than patients undergoing elective surgery determined by the FRAX® Score (p ≤ 0.001).; Conclusions: The patients' motivation to endure additional osteoporosis diagnostic testing is notoriously low and needs to be increased. Patients who underwent acute care surgery for a fragility proximal femur fracture, although acutely affected by the potential consequences of underlying osteoporosis, showed lower awareness than the elective comparison population that was also on average 6.1 years younger. Although elective patients were younger and at a lower risk, they seemed to be much more willing to undergo further osteoporosis assessment. In order to better identify and care for patients at risk, interventions such as effective screening, early initiation of osteoporosis therapy in the inpatient setting and a fracture liaison service are important measures.

Reduced Awareness for Osteoporosis in Distal Radius Fracture Patients Compared to Patients with Proximal Femur Fractures.

PURPOSE: The present study is aiming to evaluate patients' awareness to participate in further diagnostics for osteoporosis and to find out if there are significant differences with regards to fracture site. METHODS: Patients at risk for underlying osteoporosis (female >60 and male >70 years) undergoing surgical treatment for a distal radius fracture (DRF) or a proximal femur fracture (PFF) were asked to complete a questionnaire assessing the awareness for underlying osteoporosis. Furthermore, dual-X-ray absorptiometry (DXA) scans were analyzed. RESULTS: Overall, 150 patients (w = 122/m = 28, mean age 79.9 years (±8.6)) were included, of these, 36 patients suffered a DRF and 114 patients a PFF. Of these, 68 out of the 150 patients (45.3%) considered that an examination was necessary, whereas in PFF patients the awareness was higher than in the DRF Group (41% vs. 32%). CONCLUSIONS: The patients' willingness to undergo further diagnostics for osteoporosis was generally poor. DRFs are frequently accompanied by a lower limitation of quality of life compared to PFF, which might be causative for even poorer awareness in these patients. Especially younger patients (age 60-70 years) with a distal radius fracture seemed to underestimate osteoporosis.

Optimization of 3-dimensional imaging of the breast region with 3-dimensional laser scanners.

The anatomic conditions of the female breast require imaging the breast region 3-dimensionally in a normal standing position for quality assurance and for surgery planning or surgery simulation. The goal of this work was to optimize the imaging technology for the mammary region with a 3-dimensional (3D) laser scanner, to evaluate the precision and accuracy of the method, and to allow optimum data reproducibility. Avoiding the influence of biotic factors, such as mobility, we tested the most favorable imaging technology on dummy models for scanner-related factors such as the scanner position in comparison with the torso and the number of scanners and single shots. The influence of different factors of the breast region, such as different breast shapes or premarking of anatomic landmarks, was also first investigated on dummies. The findings from the dummy models were then compared with investigations on test persons, and the accuracy of measurements on the virtual models was compared with a coincidence analysis of the manually measured values. The best precision and accuracy of breast region measurements were achieved when landmarks were marked before taking the shots and when shots at 30 degrees left and 30 degrees right, relative to the sagittal line, were taken with 2 connected scanners mounted with a +10-degree upward angle. However, the precision of the measurements on test persons was significantly lower than those measured on dummies. Our findings show that the correct settings for 3D imaging of the breast region with a laser scanner can achieve an acceptable degree of accuracy and reproducibility.