Nanoindentation of silicon surfaces: Molecular-dynamics simulations of atomic force microscopy

We investigate the atomic-scale details of atomic force microscopy through a quasistatic molecular dynamics simulation together with a density-functional-based tight-binding method. The changes in the AFM tip shape, the size of the tip-sample contact area, as well as the microscopic hardness and Young’s moduli of silicon {111},{110},{100} surfaces are studied. Furthermore, the effects of hydrogen termination of the surface and of subsurface vacancies on hardness and Young’s modulus are discussed.Peer reviewe

Properties of small carbon clusters inside the C60 fullerene

We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C60 fullerene. We carefully investigate the incorporation of various clusters into C60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp3 rich but locally disordered carbon system.Peer reviewe

Simulations of diamond nucleation in carbon fullerene cores

Recent experiments have shown that heavy ion or electron irradiation induces the nucleation of diamond crystallites inside concentric nested carbon fullerenes, i.e., bucky onions. This suggests that the fullerene acts as a nanoscopic pressure shell. In this paper we study the formation of tetrahedrally bonded carbon inside a prototype icosahedral two-shell fullerene by means of atomic-scale computer simulations. After the simulated irradiation, we can identify regions in which almost all carbon atoms become sp3 bonded. Additionally, we observe a counteracting tendency for the carbon atoms to form shell-like substructures. To shift the balance between these two processes towards diamond nucleation strongly nonequilibrium conditions are required.Peer reviewe

A 10-Year Retrospective Study of 490 Hip Fracture Patients: Reoperations, Direct Medical Costs, and Survival

Background and Aims: Reoperations after operative treatment of hip fracture patients may be associated with higher costs and inferior survival. We examined the acute hospital costs, long-term reoperation rates, and survival of patients with a new hip fracture. Materials and Methods: A total of 490 consecutive new hip fracture patients treated at a single center between 31 December 2004 and 6 December 2006 were analyzed retrospectively. Fractures were classified according to Garden and AO. All medical records were checked manually. The costs of reoperations were calculated using the diagnosis-related groups (DRG)-based prices. Survival analysis was performed using the life-table method. The follow-up time was 10 years. Results: In all, 70/490 patients (14.3%) needed reoperations. Of all reoperations, 34.2% were performed during the first month and 72.9% within 1 year after the primary operation. The hemiarthroplasty dislocation rate was 8.5%, and mechanical failures of osteosynthesis occurred in 6.2%. Alcohol abuse was associated with a heightened risk of reoperation. The mean direct costs of primary fracture care were lower than the mean costs of reoperations (euro7500 vs euro9800). The mortality rate at 10 years was 79.8% among non-reoperated patients and 62.9% among reoperated patients. Conclusions: According to our hypothesis, the cost per patient of reoperation in acute care was 31% higher than the corresponding cost of a primary operation. Reoperations increased the overall immediate costs of index fractures by nearly 20%. One-third of all reoperations were performed during the first month and almost 75% within 1 year after the primary operation.Peer reviewe

Insights into functions of the H channel of cytochrome c oxidase from atomistic molecular dynamics simulations

Proton pumping A-type cytochrome c oxidase (CcO) terminates the respiratory chains of mitochondria and many bacteria. Three possible proton transfer pathways (D, K, and H channels) have been identified based on structural, functional, and mutational data. Whereas the D channel provides the route for all pumped protons in bacterial A-type CcOs, studies of bovine mitochondrial CcO have led to suggestions that its H channel instead provides this route. Here, we have studied H-channel function by performing atomistic molecular dynamics simulations on the entire, as well as core, structure of bovine CcO in a lipid-solvent environment. The majority of residues in the H channel do not undergo large conformational fluctuations. Its upper and middle regions have adequate hydration and H-bonding residues to form potential proton-conducting channels, and Asp51 exhibits conformational fluctuations that have been observed crystallographically. In contrast, throughout the simulations, we do not observe transient water networks that could support proton transfer from the N phase toward heme a via neutral His413, regardless of a labile H bond between Ser382 and the hydroxyethylfarnesyl group of heme a. In fact, the region around His413 only became sufficiently hydrated when His413 was fixed in its protonated imidazolium state, but its calculated pK(a) is too low for this to provide the means to create a proton transfer pathway. Our simulations show that the electric dipole moment of residues around heme a changes with the redox state, hence suggesting that the H channel could play a more general role as a dielectric well.Peer reviewe

Prerequisites of inspection conditions for uniform post-mortem inspection in broiler chicken slaughterhouses in Finland

Meat inspection of broiler chickens (broiler) in the European Union is regulated by common legislation to secure meat safety. However, the legislation is general in nature and proper post-mortem inspection (PMI) of every carcass and visceral organs of broilers is challenging in slaughterhouses (SHs) with a high slaughter line speed. The aim of this study was to investigate the on-site organization and possible differences of the PMI in four Finnish SHs, which slaughter over 99% of broilers in Finland. Our results show that the meat inspector's available inspection time per broiler in the PMI varied between 0.28 and 0.90 s, with the shortest available inspection time in the SH with the highest slaughter line speed and the longest available inspection time in the SH with the slowest line speed. We observed that only part of the total inspection time per broiler could be used for true PMI in most (3/4) SHs, as the meat inspectors also performed other tasks during the PMI. We observed deficiencies in the visual inspection of broiler carcasses; in particular, the proper inspection of all or most of the body cavities was impossible in all SHs during the PMI. Some deficiencies in facilities (e.g. in recording system) were observed. Moreover, lighting properties varied between the SHs and a significant difference between illumination conditions at the first inspection stations in the SHs was observed. This study considered the prerequisites for proper PMI and revealed that the PMI of broilers was not completely uniform in Finland. The results emphasize the need for more precise guidelines and recommendations, especially for inspection time and lighting at inspection stations.Peer reviewe

A comparative analysis of meat inspection data as an information source of the health and welfare of broiler chickens based on Finnish data

The comprehensive, reliable, and comparable meat inspection (MI) data of broiler chickens (i.e. broilers) are essential for the monitoring and surveillance of broiler health and welfare at the national and European Union (EU) levels. We compared the condemnation causes issued to broiler carcasses during MI in four large Finnish broiler slaughterhouses (SHs) by investigating the similarities and differences between local MI instructions used in the SHs. The way in which MI condemnations were recorded in the Finnish Food Authority's (FFA's) MI statistics were also explored. We additionally analysed the FFA's official MI data from the 2015-2019 period. The study showed that the MI criteria used in the SHs differed from one another regarding how severe or extensive a broiler defect or disease must be to cause condemnation during MI. In Finland, the annual total condemnation prevalence of whole broilers varied between 2.6% and 4.8% in 2015-2019, and a significant difference was observed between the SHs' monthly total condemnation prevalences, except in two SH pairs. Mistakes in recording the FFA's MI statistics and differences in the SH operators' reasons to reject broilers from the food chain affect the comparability of the condemnation prevalences between the SHs. Only half of the SHs partially condemned broiler carcasses and collected data concerning these condemnations. Cellulitis (0.3-1.0%), ascites (0.3-0.4%), and body cavity disorders (0.2-0.3%) were the most common causes for condemning whole broiler carcasses in 2015-2019. The MI data can be used for monitoring and surveillance purposes only once the differences between the SH data and data reliability are known. Although the harmonization of all condemnation causes is impossible, harmonizing the condemnations of carcasses with diseases that most threaten broiler health and welfare and cause the largest economic losses would be important.Peer reviewe

Growth of (110) Diamond using pure Dicarbon

We use a density-functional based tight-binding method to study diamond growth steps by depositing dicarbon species onto a hydrogen-free diamond (110) surface. Subsequent C_2 molecules are deposited on an initially clean surface, in the vicinity of a growing adsorbate cluster, and finally, near vacancies just before completion of a full new monolayer. The preferred growth stages arise from C_2n clusters in near ideal lattice positions forming zigzag chains running along the [-110] direction parallel to the surface. The adsorption energies are consistently exothermic by 8--10 eV per C_2, depending on the size of the cluster. The deposition barriers for these processes are in the range of 0.0--0.6 eV. For deposition sites above C_2n clusters the adsorption energies are smaller by 3 eV, but diffusion to more stable positions is feasible. We also perform simulations of the diffusion of C_2 molecules on the surface in the vicinity of existing adsorbate clusters using an augmented Lagrangian penalty method. We find migration barriers in excess of 3 eV on the clean surface, and 0.6--1.0 eV on top of graphene-like adsorbates. The barrier heights and pathways indicate that the growth from gaseous dicarbons proceeds either by direct adsorption onto clean sites or after migration on top of the existing C_2n chains.Comment: 8 Pages, 7 figure

Surface Structure and Catalytic COCO Oxidation Oscillations

A cellular automaton model is used to describe the dynamics of the catalytic oxidation of $CO$ on a $Pt(100)$ surface. The cellular automaton rules account for the structural phase transformations of the $Pt$ substrate, the reaction kinetics of the adsorbed phase and diffusion of adsorbed species. The model is used to explore the spatial structure that underlies the global oscillations observed in some parameter regimes. The spatiotemporal dynamics varies significantly within the oscillatory regime and depends on the harmonic or relaxational character of the global oscillations. Diffusion of adsorbed $CO$ plays an important role in the synchronization of the patterns on the substrate and this effect is also studied.Comment: Latex file with six postscript figures. To appear in Physica