Electron Impact Ionization Close to the Threshold: Classical Calculations

In this paper we present Classical Trajectory Monte Carlo (CTMC) calculations for single and multiple electron ionization of Argon atoms and ions in the threshold region. We are able to recover the Wannier exponents a for the power-law behavior of the cross section s versus excess energy: the exact value of the exponent as well as the existence of its saturation for multiple ionization appear to be related to how the total binding energy is shared between target electrons.Comment: 9 pages. To be published in Journal of Physics

A Proposal for an Environmental Decision Support System at the Regional Level: Concepts, Support Methodology, Tools and their Terminology

One of the goals of IIASA's research activities in the area of environmental quality modeling is the integration of data and models in a unified framework to assist decision makers with the management of complex environmental systems. Building on IIASA's work undertaken within the WELMM (Water, Energy, Land, Materials and Manpower) project of the former Resources and Environment Area and the work on Decision Support Systems of the former Management and Technology Area, a conceptual framework for an environmental decision support system (EDSS) has been developed and is presented in this paper. The proposed EDSS has been developed with the interest and the financial support of the CSI, the Center for Information Systems of the Regional Government of Piemonte, Italy. The main issue addressed by this paper is to devise a system assisting decision makers in tackling environmental problems at the regional level. These decisions are typically characterized by a combination of both structured (formalizable, described in a quantitative model) and unstructured elements (incomplete information, undefined cause-effect relationships, influence of political objectives, public perception, consideration of aesthetics, etc.). The proposed EDSS enables the user to use models and data, of relevance to a particular task, which are embedded in the EDSS in the form of a process information system. The specific feature of this process information system is that it contains processes of anthropogenic nature (the socio-economic activities being the cause of environmental impacts like power plants, industrial production units, etc.) as well as natural processes determining the spatial/temporal distribution and the extent of environmental quality changes (like the dispersion and deposition of air pollutants and their effect on human population, vegetation and wildlife). The system ensures that the data and models, which have been developed in the context of specific EDSS applications are documented right from the outset and become thus equally available for further use. This becomes especially important in view of the long-term effort to be put into the development of data and models dealing with the large number of environmental problems that governments, industry and academic institutions are confronted with at the regional level

Chaotic features in classical scattering processes between ions and atoms

A numerical study has been done of collisions between protons and hydrogen atoms, treated as classical particles, at low impact velocities. The presence of chaos has been looked for by investigating the processes with standard techniques of the chaotic--scattering theory. The evidence of a sharp transition from nearly regular scattering to fully developed chaos has been found at the lower velocities.Comment: 10 pages, Latex, 3 figures (available upon request to the authors), submitted to Journal of Physics

Two-Dimensional Molecular Patterning by Surface-Enhanced Zn-Porphyrin Coordination

In this contribution, we show how zinc-5,10,15,20-meso-tetradodecylporphyrins (Zn-TDPs) self-assemble into stable organized arrays on the surface of graphite, thus positioning their metal center at regular distances from each other, creating a molecular pattern, while retaining the possibility to coordinate additional ligands. We also demonstrate that Zn-TDPs coordinated to 3-nitropyridine display a higher tendency to be adsorbed at the surface of highly oriented pyrolytic graphite (HOPG) than noncoordinated ones. In order to investigate the two-dimensional (2D) self-assembly of coordinated Zn-TDPs, solutions with different relative concentrations of 3-nitropyridine and Zn-TDP were prepared and deposited on the surface of HOPG. STM measurements at the liquid-solid interface reveal that the ratio of coordinated Zn-TDPs over noncoordinated Zn-TDPs is higher at the n-tetradecane/HOPG interface than in n-tetradecane solution. This enhanced binding of the axial ligand at the liquid/solid interface is likely related to the fact that physisorbed Zn-TDPs are better binding sites for nitropyridines.

Stabilizing single atom contacts by molecular bridge formation

Gold-molecule-gold junctions can be formed by carefully breaking a gold wire in a solution containing dithiolated molecules. Surprisingly, there is little understanding on the mechanical details of the bridge formation process and specifically on the role that the dithiol molecules play themselves. We propose that alkanedithiol molecules have already formed bridges between the gold electrodes before the atomic gold-gold junction is broken. This leads to stabilization of the single atomic gold junction, as observed experimentally. Our data can be understood within a simple spring model.Comment: 14 pages, 3 figures, 1 tabl

Meta-EA: A Gene-Specific Combination of Available Computational Tools for Predicting Missense Variant Effects

Computational methods for estimating missense variant impact suffer from inconsistent performance across genes, which poses a major challenge for their reliable use in clinical practice. While ensemble scores leverage multiple prediction methods to enhance consistency, the overrepresentation of certain genes in the training data can bias their outcomes. To address this critical limitation, we propose a gene-specific ensemble framework trained on reference computational annotations rather than on clinical or experimental data. Accordingly, we generate Meta-EA ensemble scores that achieve comparable performance to the top individual predicting method for each gene set. Incorporating the effects of splicing and the allele frequency of human polymorphisms further enhances the performance of Meta-EA, achieving an area under the receiver operating characteristic curve of 0.97 for both gene-balanced and imbalanced clinical assessments. In conclusion, this work leverages the wealth of existing variant impact prediction approaches to generate improved estimations for clinical interpretation

Light-Responsive Springs from Electropatterned Liquid Crystal Polymer Networks

Future robotic systems will have to adapt their operation to dynamic environments and therefore their development will require the use of active soft components. Bioinspired approaches toward novel actuation materials for active components rely on integrating molecular machines in soft matter, and ensuring that their nanoscale movement is amplified to the macroscale, where mechanically relevant motion is generated. This approach is successfully used in the design of photoresponsive soft springs and other mechanically active materials. Here, this study reports on a new approach where the operation of photoswitches and chiral liquid crystals are combined with an original and mask-free microscopic patterning method to generate helix-based movement at the macroscale, including light-driven winding and unwinding accompanied with inversion of handedness. The microscopic patterning is the result of the unique organization of cholesteric liquid crystals under weak electric field. At a higher level, the pitch and the handedness of the active springs are defined by the imprinted pattern and the angle at which the spring ribbons are cut in the material. These findings are likely to enable soft and responsive robotic systems, and they show how transmission of molecular operation into macroscale functional movement is enabled by materials design across multiple hierarchical levels.</p

Optical switching of protein interactions on photosensitive–electroactive polymers measured by atomic force microscopy

The ability to switch the physico-chemical properties of conducting polymers opens up new possibilities for a range of new applications. Appropriately functionalised materials can provide routes to multi-modal switching, for example in response light and/or electrochemical stimuli; this capability is important in the field of bionics, wherein remote control of the properties of materials opens new possibilities. For example, the ability to actuate a film via photonic stimuli is particularly interesting as it facilitates the modulation of interactions between surface host binding sites and potential guest molecules. In this work, we studied two different poly-terthiophenes: one was functionalized with a spiropyran photoswitch (pTTh-SP) and the second with a non photoswitchable methyl acetate moeity (pTTh-MA). These substrates were exposed to several cycles of illumination with light of different wavelengths and the resulting effect studied with UV-vis spectroscopy, contact angle and atomic force microscopy (AFM). The AFM tips were chemically activated with fibronectin (FN) and the adhesion force of the protein to the polymeric surface was measured. The pTTh-MA (no SP incorporated) showed a slightly higher average maximum adhesion (0.96 ± 0.14 nN) than the modified pTTh-SP surface (0.77 ± 0.08 nN), but after exposure of the pTTh-SP polymer to UV, the average maximum adhesion of the pTTh-MC was significantly smaller (0.49 ± 0.06 nN) than both the pTTh MA and pTTh-SP. These results suggest that hydrophobic forces are predominant indetermining the protein adhesion to the films studied and that this effect can be photonically tuned. By extension, this further implies that it should be possible to obtain a degree of spatial and temporal control of the surface binding behaviour of certain proteins with these functionalised surfaces through photoactivation/ deactivation, which, in principle, should facilitate patterned growth behaviour (e.g. using masks or directional illumination) or photocontrol of protein uptake and release

Light-Fueled Nanoscale Surface Waving in Chiral Liquid Crystal Networks

Nano-and micro-actuating systems are promising for application in microfluidics, haptics, tunable optics, and soft robotics. Surfaces capable to change their topography at the nano-and microscale on demand would allow control over wettability, friction, and surface-driven particle motility. Here, we show that light-responsive cholesteric liquid crystal (LC) networks undergo a waving motion of their surface topography upon irradiation with light. These dynamic surfaces are fabricated with a maskless one-step procedure, relying on the liquid crystal alignment in periodic structures upon application of a weak electric field. The geometrical features of the surfaces are controlled by tuning the pitch of the liquid crystal. Pitch control by confinement allows engineering one-dimensional (1D) and two-dimensional (2D) structures that wave upon light exposure. This work demonstrates the potential that self-organizing systems might have for engineering dynamic materials, and harnessing the functionality of molecules to form dynamic surfaces, with nanoscale precision over their waving motion