An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We parameterized the potential by fitting to a large experimental and first-principles (FP) database consisting of 1) bond distances, bond angles, and atomization energies at 0 K of a homologous series of alkanes and their select isomers from methane to n-octane, 2) the potential energy curves of H$_2$, CH, and C$_2$ diatomics, 3) the potential energy curves of hydrogen, methane, ethane, and propane dimers, i.e., (H$_2$)$_2$, (CH$_4$)$_2$, (C$_2$H$_6$)$_2$, and (C$_3$H$_8$)$_2$, respectively, and 5) pressure-volume-temperature (PVT) data of a dense high-pressure methane system with the density of 0.5534 g/cc. We compared the atomization energies and geometries of a range of linear alkanes, cycloalkanes, and free radicals calculated from the MEAM potential to those calculated by other commonly used reactive potentials for hydrocarbons, i.e., second-generation reactive empirical bond order (REBO) and reactive force field (ReaxFF). MEAM reproduced the experimental and/or FP data with accuracy comparable to or better than REBO or ReaxFF. The experimental PVT data for a relatively large series of methane, ethane, propane, and butane systems with different densities were predicted reasonably well by MEAM. Although the MEAM formalism has been applied to atomic systems with predominantly metallic bonding in the past, the current work demonstrates the promising extension of the MEAM potential to covalently bonded molecular systems, specifically saturated hydrocarbons and saturated hydrocarbon-based polymers

Economic evaluation of the eradication program for bovine viral diarrhea in the Swiss dairy sector

The aim of this study was to conduct an economic evaluation of the BVD eradication program in the Swiss dairy sector. The situation before the start of the program (herd-level prevalence: 20%) served as a baseline scenario. Production models for three dairy farm types were used to estimate gross margins as well as net production losses and expenditures caused by BVD. The total economic benefit was estimated as the difference in disease costs between the baseline scenario and the implemented eradication program and was compared to the total eradication costs in a benefit-cost analysis. Data on the impact of BVD virus (BVDV) infection on animal health, fertility and production parameters were obtained empirically in a retrospective epidemiological case-control study in Swiss dairy herds and complemented by literature. Economic and additional production parameters were based on benchmarking data and published agricultural statistics. The eradication costs comprised the cumulative expenses for sampling and diagnostics. The economic model consisted of a stochastic simulation in @Risk for Excel with 20,000 iterations and was conducted for a time period of 14 years (2008–2021)

Influence of thoracic epidural analgesia on cardiovascular autonomic control after thoracic surgery

Background. Thoracic epidural analgesia (TEA) is effective in alleviating pain after major thoracoabdominal surgery and may also reduce postoperative mortality and morbidity. This study investigated cardiovascular autonomic control in patients undergoing elective thoracic surgery and its modulation by continuous TEA. Methods. Thirty‐eight patients were randomly assigned to receive patient‐controlled analgesia (PCA group) or thoracic epidural analgesia (TEA group) with doses of bupivacaine (0.25% during operation, 0.125% after operation) and fentanyl (2 µgml-1). Heart rate variability (HRV), baroreflex function and pressure response to nitroglycerine and phenylephrine were assessed before operation, 4 h after the end of surgery (POD 0) and on the first and second postoperative days (POD1 and POD2). Results. Early after surgery, all HRV variables and baroreflex sensitivities were markedly decreased in both groups. In the TEA group, total HRV and its high‐frequency components (HF) increased towards preoperative values at POD1 and POD2, whereas the ratio of low to high frequencies (LF/HF) was significantly reduced (mean (sd), -44 (15)% at POD 0, -38 (17)% at POD1, -37 (18%) at POD2) and associated with blunting of the postoperative increase in heart rate and blood pressure. In the PCA group, the ratio of LF/HF remained unchanged and the decrements in HRV variables persisted until POD2. In the two groups, baroreflex sensitivities and pressure responses recovered preoperative values at POD2. Conclusions. In contrast with PCA management, TEA using low concentrations of bupivacaine and fentanyl blunted cardiac sympathetic neural drive, resulting in vagal predominance, while HRV variables were better restored after surgery. Br J Anaesth 2003; 91: 525-3

Gezielte Gestaltung lohnt sich

In der Diskussion um Löhne gehen die Lohnnebenleistungen oft vergessen. Ergebnisse der HR-Barometer-Studie belegen, dass Zufriedenheit mit den Lohnnebenleistungen starke, positive Effekte auf die Arbeitseinstellung der Mitarbeitenden ausübt

PI3K/AKT, MAPK and AMPK signalling: protein kinases in glucose homeostasis

New therapeutic approaches to counter the increasing prevalence of obesity and type 2 diabetes mellitus are in high demand. Deregulation of the phosphoinositide-3-kinase (PI3K)/v-akt murine thymoma viral oncogene homologue (AKT), mitogen-activated protein kinase (MAPK) and AMP-activated protein kinase (AMPK) pathways, which are essential for glucose homeostasis, often results in obesity and diabetes. Thus, these pathways should be attractive therapeutic targets. However, with the exception of metformin, which is considered to function mainly by activating AMPK, no treatment for the metabolic syndrome based on targeting protein kinases has yet been developed. By contrast, therapies based on the inhibition of the PI3K/AKT and MAPK pathways are already successful in the treatment of diverse cancer types and inflammatory diseases. This contradiction prompted us to review the signal transduction mechanisms of PI3K/AKT, MAPK and AMPK and their roles in glucose homeostasis, and we also discuss current clinical implication