Topological Correlations in a Layer Adsorbed on a Crystal Surface

The incoherent scattering of electrons by a layer adsorbed at a single crystal surface is determined by the topological correlations of elements forming the adsorbed layer. The model for the description of atoms or molecules adsorbed on the surface is formulated in terms of occupation operators which are expressed in terms of pseudospin operators with a given spin value. The correlations can be determined by the fluctuation dissipation theorem in connection with the susceptibility or given directly by means of the Green functions properly chosen. An example of the topological or chemical disorder of two components is considered in detail. The calculations of the topological correlations allow us to find the incoherent scattering amplitude as a function of the surface coverage which can be experimentally detected.Zadanie pt. „Digitalizacja i udostępnienie w Cyfrowym Repozytorium Uniwersytetu Łódzkiego kolekcji czasopism naukowych wydawanych przez Uniwersytet Łódzki” nr 885/P-DUN/2014 zostało dofinansowane ze środków MNiSW w ramach działalności upowszechniającej naukę

Doping of graphene by a Au(111) substrate: Calculation strategy within the local density approximation and a semiempirical van der Waals approach

We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on metal has the linear dispersion preserved in the band-structure, but the Fermi level of the system is shifted with respect to the conical points which results in a doping effect. We show that the type and amount of doping depends not only on the choice of the exchange-correlation functional used in the calculations, but also on the supercell geometry that models the physical system. We analyzed how the factors such as the in-plane cell parameter and interlayer spacing in gold influence the Fermi level shift and we found that even a small variation in these parameters may cause a transition from p-type to n-type doping. We have selected a reasonable set of model parameters and obtained that graphene is either undoped or at most slightly p-type doped on the clean Au(111) surface, which seems to be in line with experimental findings. On the other hand, modifications of the substrate lattice may induce larger doping up to 0.30-0.40 eV depending on the graphene-metal adsorption distance. The sensitivity of the graphene-gold interface to the structural parameters may allow to tune doping across the samples which could lead to possible applications in graphene-based electronic devices. We believe that the present remarks can be also useful for other studies based on the periodic DFT

Regulatory Impact Assessment: A survey of selected developing and emerging economies

Regulatory impact assessment (RIA) involves a systematic appraisal of the social, economic and environmental impacts of proposed regulations and other kinds of policy instruments before they are adopted. A vast amount of academic literature in the last decade has charted the diffusion of RIA in OECD countries and EU member states. However, relatively little is known about the extent to which RIA has been adopted and implemented in developing countries. The last research attempting to shed light on this issue over a decade ago found that a number of were beginning to apply some form of regulatory assessment but that its development was at an early stage. Since then RIA has become almost universally adopted in OECD and EU member states as well as promoted as a tool for good (regulatory) governance in developing countries by international donors and organizations such as OECD, the International Finance Corporation of the World Bank Group (IFC). What, then, is the extent of RIA adoption and implementation in these countries today? This working paper addresses this question through a survey of RIA in 14 developing and emerging economies based on documentary analysis as well as semi-structured interviews with key stakeholders. The survey explores topics such as the legal and institutional framework of RIA, organizational capacity, and use of tools and methods (e.g. Cost Benefit Analysis). The results suggest that while an increasing number of developing countries have made efforts to introduce RIA in their decision making processes, these efforts have not yet led to a sustainable RIA system which significantly contributes to the good regulatory governance of these countries

Cooperative Carbon Dioxide Adsorption in Alcoholamine- and Alkoxyalkylamine-Functionalized Metal-Organic Frameworks.

A series of structurally diverse alcoholamine- and alkoxyalkylamine-functionalized variants of the metal-organic framework Mg2 (dobpdc) are shown to adsorb CO2 selectively via cooperative chain-forming mechanisms. Solid-state NMR spectra and optimized structures obtained from van der Waals-corrected density functional theory calculations indicate that the adsorption profiles can be attributed to the formation of carbamic acid or ammonium carbamate chains that are stabilized by hydrogen bonding interactions within the framework pores. These findings significantly expand the scope of chemical functionalities that can be utilized to design cooperative CO2 adsorbents, providing further means of optimizing these powerful materials for energy-efficient CO2 separations

The clonal root system of balsam poplar in upland sites of Quebec and Alberta

Balsam poplar seeds are short-lived and require moist seedbeds soon after they are released to germinate. In addition to sexual reproduction, balsam poplar stands can regenerate clonally by root suckering. The origin of stands will in turn affect their genetic structure and root system architecture, which are poorly understood for upland forest stands. Three stands were hydraulically excavated in Quebec (moist) and Alberta (dry) to determine the origin of trees and to characterize root systems with respect to presence of parental roots and root grafts connections. Clones were identified using single-nucleotide polymorphism (SNPs), and all stems, roots and root grafts were aged using dendrochronology techniques. All 82 excavated trees were of sucker origin, and four of the six stands contained a single clone. Parental root connections were found between 22% and 25% of excavated trees, and 53% and 48% of trees were linked with a root graft between the same or different clones, in Alberta and Quebec, respectively. Mean distance between trees connected by parental root was significantly lower than the distance between unconnected trees (0.47 ± 0.25 m vs. 3.14 ± 0.15 m and 1.55 ± 0.27 m vs. 4.25 ± 0.13 m) in Alberta and in Quebec, respectively. The excavations also revealed many dead stumps with live roots, maintained through root connections with live trees. This research highlights that balsam poplar growing in upland stands is a clonal species that can maintain relatively high genotypic diversity, with frequent root connections between trees at maturity. Maintaining an extensive root system through root connections increases the chances of a clone surviving when the above ground tree is dead and may also enhance the resilience of balsam poplar stands after disturbance

Egg-laying and locomotory screens with C. elegans yield a nematode-selective small molecule stimulator of neurotransmitter release

Nematode parasites of humans, livestock and crops dramatically impact human health and welfare. Alarmingly, parasitic nematodes of animals have rapidly evolved resistance to anthelmintic drugs, and traditional nematicides that protect crops are facing increasing restrictions because of poor phylogenetic selectivity. Here, we exploit multiple motor outputs of the model nematode C. elegans towards nematicide discovery. This work yielded multiple compounds that selectively kill and/or immobilize diverse nematode parasites. We focus on one compound that induces violent convulsions and paralysis that we call nementin. We find that nementin stimulates neuronal dense core vesicle release, which in turn enhances cholinergic signaling. Consequently, nementin synergistically enhances the potency of widely-used non-selective acetylcholinesterase (AChE) inhibitors, but in a nematode-selective manner. Nementin therefore has the potential to reduce the environmental impact of toxic AChE inhibitors that are used to control nematode infections and infestations

Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations

Multiscale simulations are essential in the biomedical domain to accurately model human physiology. We present a modular approach for designing, constructing and executing multiscale simulations on a wide range of resources, from laptops to petascale supercomputers, including combinations of these. Our work features two multiscale applications, in-stent restenosis and cerebrovascular bloodflow, which combine multiple existing single-scale applications to create a multiscale simulation. These applications can be efficiently coupled, deployed and executed on computers up to the largest (peta) scale, incurring a coupling overhead of 1–10% of the total execution time