Frumkin Institute of Physical Chemistry and Electrochemistry

ATSAS is a comprehensive software suite for the analysis of small-angle scattering data from dilute solutions of biological macromolecules or nanoparticles. It contains applications for primary data processing and assessment, ab initio bead modelling, and model validation, as well as methods for the analysis of flexibility and mixtures. In addition, approaches are supported that utilize information from X-ray crystallography, nuclear magnetic resonance spectroscopy or atomistic homology modelling to construct hybrid models based on the scattering data. This article summarizes the progress made during the 2.5–2.8 ATSAS release series and highlights the latest developments. These include AMBIMETER , an assessment of the reconstruction ambiguity of experimental data; DATCLASS , a multiclass shape classification based on experimental data; SASRES , for estimating the resolution of ab initio model reconstructions; CHROMIXS , a convenient interface to analyse in-line size exclusion chromatography data; SHANUM , to evaluate the useful angular range in measured data; SREFLEX , to refine available high-resolution models using normal mode analysis; SUPALM for a rapid superposition of low- and high-resolution models; and SASPy , the ATSAS plugin for interactive modelling in PyMOL . All these features and other improvements are included in the ATSAS release 2.8, freely available for academic users from https://www.embl-hamburg.de/biosaxs/software.html.

International audience

The transport of photoinjected charges in disordered organic films is often interpreted using a formula based on a Gaussian disorder model (GDM) that neglects spatial correlations due to charge-dipole interactions, even though such correlations have recently been shown to explain the universal electric field dependence observed in these systems. Based on extensive computer simulations of a 3D disorder model that includes such correlations, we present a new formula for analyzing experiments that accurately describes transport in these materials.

The contamination of water resources with noxious pollutants is a serious issue. Many aquatic systems are contaminated with different toxic inorganic and organic species; coming to wastewater from various anthropogenic sources such as industries, agriculture, mining, and domestic households. Keeping in view of this, wastewater treatment appears to the main environmental challenge. Adsorption is one of the most efficient techniques for removing all most all types of pollutants i.e. inorganics and organics. Nowadays, graphene and its composite materials are gaining importance as nano adsorbents. Graphene; a two-dimensional nanomaterial having single-atom graphite layer; has attracted a great interest in many application areas (including wastewater treatment) due to its unique physico-chemical properties. The present paper is focused on the remediation of noxious wastes from wastewater using graphene based materials as adsorbents, and it contains all the details on materials - i.e., from their synthesis to application in the field of wastewater treatment (removal of hazardous contaminants of different chemical nature - heavy and rare-earth metal ions, and organic compounds - from wastewater effluents. The efficiency of the adsorption and desorption of these substances is considered. Certainly, this article will be useful for nano environmentalist to design future experiments for water treatment.

The mechanism of bilayer unification in biological fusion is unclear. We reversibly arrested hemagglutinin (HA)-mediated cell-cell fusion right before fusion pore opening. A low-pH conformation of HA was required to form this intermediate and to ensure fusion beyond it. We present evidence indicating that outer monolayers of the fusing membranes were merged and continuous in this intermediate, but HA restricted lipid mixing. Depending on the surface density of HA and the membrane lipid composition, this restricted hemifusion intermediate either transformed into a fusion pore or expanded into an unrestricted hemifusion, without pores but with unrestricted lipid mixing. Our results suggest that restriction of lipid flux by a ring of activated HA is necessary for successful fusion, during which a lipidic fusion pore develops in a local and transient hemifusion diaphragm.

Abstract Magnetic resonance (MR) is one of the most versatile and useful physical effects used for human imaging, chemical analysis, and the elucidation of molecular structures. However, its full potential is rarely used, because only a small fraction of the nuclear spin ensemble is polarized, that is, aligned with the applied static magnetic field. Hyperpolarization methods seek other means to increase the polarization and thus the MR signal. A unique source of pure spin order is the entangled singlet spin state of dihydrogen, parahydrogen (pH 2 ), which is inherently stable and long‐lived. When brought into contact with another molecule, this “spin order on demand” allows the MR signal to be enhanced by several orders of magnitude. Considerable progress has been made in the past decade in the area of pH 2 ‐based hyperpolarization techniques for biomedical applications. It is the goal of this Review to provide a selective overview of these developments, covering the areas of spin physics, catalysis, instrumentation, preparation of the contrast agents, and applications.

The energetics of a fusion pathway is considered, starting from the contact site where two apposed membranes each locally protrude (as "nipples") toward each other. The equilibrium distance between the tips of the two nipples is determined by a balance of physical forces: repulsion caused by hydration and attraction generated by fusion proteins. The energy to create the initial stalk, caused by bending of cis monolayer leaflets, is much less when the stalk forms between nipples rather than parallel flat membranes. The stalk cannot, however, expand by bending deformations alone, because this would necessitate the creation of a hydrophobic void of prohibitively high energy. But small movements of the lipids out of the plane of their monolayers allow transformation of the stalk into a modified stalk. This intermediate, not previously considered, is a low-energy structure that can reconfigure into a fusion pore via an additional intermediate, the prepore. The lipids of this latter structure are oriented as in a fusion pore, but the bilayer is locally compressed. All membrane rearrangements occur in a discrete local region without creation of an extended hemifusion diaphragm. Importantly, all steps of the proposed pathway are energetically feasible.

The contact angle is one of the most sensitive experimental values describing a junction between three phases, being influenced by the composition and properties of contacting media as well as the structure and composition of interfaces involved. The origins and importance of the contact angle in analysis of three-phase systems date back to the famous works on cohesion and adhesion of fluids published by Thomas Young in 1805 and later by Athanase Dupré in 1869. Since then, the contact angle has remained one of the most important values measured experimentally during characterization of solids and their wetting characteristics. Such measurements, however, involve solid surfaces that deviate from the idealized ones used in thermodynamic and mechanical modeling of three-phase junctions by Young, Dupré and others, and there is typically more than one value of contact angle measured on such surfaces. As a result, the attention of scientists and researchers in the past two centuries has been on development of methods for accurate contact angle measurements, interpretation of experimental values and understanding of the causes of contact angle value variation and contact angle hysteresis. This paper reviews advancements made in interpretation of experimental contact angles and their use in characterization of solid surfaces.

Partial dehydration of the proton-conducting membrane under working conditions is one of the major problems in low-temperature fuel cell technology In this paper a model, which accounts for the electro-osmotically induced drag of water from anode to cathode and the counterfiow in a hydraulic pressure gradient is proposed. A balance of these flows determines a gradient of water content across the membrane, which causes a decline of the current-voltage performance. Phenomenological transport equations coupled with the capillary pressure isotherm are used, involving the conductivity permeability and electro-osmotic drag coefficients dependent on the local water content. The effects of membrane param-eters on current-voltage performance are investigated. A universal feature of the obtained current-voltage plots is the existence of a critical current at which the potential drop across the membrane increases dramatically due to the dehy-dration of membrane layers close to the anode. For a membrane with zero residual conductivity in its dry parts, the crit-ical current is a limiting current. Well below the critical current the effect of dehydration is negligible and the current-voltage plot obeys Ohm's law. The shape of the capillary pressure isotherm determines the nonohmic corrections. A comparison of the results of this study to those of the pertinent diffusion-type models reveals qualitatively different fea-tures, the convection model is found to be closer to experimental observations.

The importance of curvature as a structural feature of biological membranes has been recognized for many years and has fascinated scientists from a wide range of different backgrounds. On the one hand, changes in membrane morphology are involved in a plethora of phenomena involving the plasma membrane of eukaryotic cells, including endo-and exocytosis, phagocytosis and filopodia formation. On the other hand, a multitude of intracellular processes at the level of organelles rely on generation, modulation, and maintenance of membrane curvature to maintain the organelle shape and functionality. The contribution of biophysicists and biologists is essential for shedding light on the mechanistic understanding and quantification of these processes.

The intensity of NMR signals can be enhanced by several orders of magnitude by using various techniques for the hyperpolarization of different molecules. Such approaches can overcome the main sensitivity challenges facing modern NMR/magnetic resonance imaging (MRI) techniques, whilst hyperpolarized fluids can also be used in a variety of applications in material science and biomedicine. This Focus Review considers the fundamentals of the preparation of hyperpolarized liquids and gases by using dissolution dynamic nuclear polarization (d-DNP) and parahydrogen-based techniques, such as signal amplification by reversible exchange (SABRE) and parahydrogen-induced polarization (PHIP), in both heterogeneous and homogeneous processes. The various new aspects in the formation and utilization of hyperpolarized fluids, along with the possibility of observing NMR signal enhancement, are described.

In this work, we present a modification of a stainless steel surface to impart superhydrophobic properties to it that are robust with respect to mechanical stresses associated with cyclic icing/deicing treatment, as well as to long-term contact with aqueous media and high humidity. The durability of the superhydrophobic state is ensured by the texture with multimodal roughness stable against mechanical stresses and a 2D polymer network of fluorooxysilane chemically bound to the texture elements. The designed superhydrophobic coating is characterized by contact angles exceeding 155° and a maximum rolling angle of 42° after 100 icing/deicing cycles.

The advantages of superhydrophobic coatings as a new method for protection against atmospheric icing are considered. The basic physicochemical mechanisms determining the anti-icing performance of superhydrophobic surfaces and the problems of decreasing the efficiency of superhydrophobic materials are analyzed.

Industrial application of metallic materials is hindered by several shortcomings, such as proneness to corrosion, erosion under abrasive loads, damage due to poor cold resistance, or weak resistance to thermal shock stresses, etc. In this study, using the aluminum-magnesium alloy as an example of widely spread metallic materials, we show that a combination of functional nanoengineering and nanosecond laser texturing with the appropriate treatment regimes can be successfully used to transform a metal into a superhydrophobic material with exceptional mechanical and chemical properties. It is demonstrated that laser chemical processing of the surface may be simultaneously used to impart multimodal roughness and to modify the composition and physicochemical properties of a thick surface layer of the substrate itself. Such integration of topographical and physicochemical modification leads to specific surface nanostructures such as nanocavities filled with hydrophobic agent and hard oxynitride nanoinclusions. The combination of superhydrophobic state, nano- and micro features of the hierarchical surface, and the appropriate composition of the surface textured layer allowed us to provide the surface with the outstanding level of resistance of superhydrophobic coatings to external chemical and mechanical impacts. In particular, experimental data presented in this study indicate high resistance of the fabricated coatings to pitting corrosion, superheated water vapor, sand abrasive wear, and rapid temperature cycling from liquid nitrogen to room temperatures, without notable degradation of superhydrophobic performance.

We report a new efficient method for fabricating a superhydrophobic oxidized surface of aluminum alloys with enhanced resistance to pitting corrosion in sodium chloride solutions. The developed coatings are considered very prospective materials for the automotive industry, shipbuilding, aviation, construction, and medicine. The method is based on nanosecond laser treatment of the surface followed by chemisorption of a hydrophobic agent to achieve the superhydrophobic state of the alloy surface. We have shown that the surface texturing used to fabricate multimodal roughness of the surface may be simultaneously used for modifying the physicochemical properties of the thick surface layer of the substrate itself. Electrochemical and wetting experiments demonstrated that the superhydrophobic state of the metal surface inhibits corrosion processes in chloride solutions for a few days. However, during long-term contact of a superhydrophobic coating with a solution, the wetted area of the coating is subjected to corrosion processes due to the formation of defects. In contrast, the combination of an oxide layer with good barrier properties and the superhydrophobic state of the coating provides remarkable corrosion resistance. The mechanisms for enhancing corrosion protective properties are discussed.

This book covers the various processes of charge transfer in physics, chemistry and biology and shows the similarities and differences between them. It focuses on the physical mechanisms of the elementary processes to demonstrate their common physical nature.

An increasing number of studies directed at supercooling water droplets on surfaces with different wettabilities have appeared in recent years. This activity has been stimulated by the recognition that water supercooling phenomena can be effectively used to develop methods for protecting outdoor equipment and infrastructure elements against icing and snow accretion. In this article, we discuss the nucleation kinetics of supercooled sessile water droplets on hydrophilic, hydrophobic, and superhydrophobic surfaces under isothermal conditions at temperatures of -8, -10, and -15 °C and a saturated water vapor atmosphere. The statistics of nucleation events for the ensembles of freezing sessile droplets is completed by the detailed analysis of the contact angle temperature dependence and freezing of individual droplets in a saturated vapor atmosphere. We have demonstrated that the most essential freezing delay is characteristic of the superhydrophobic coating on aluminum, with the texture resistant to contact with ice and water. This delay can reach many hours at T = -8 °C and a few minutes at -23 °C. The observed behavior is analyzed on the basis of different nucleation mechanisms. The dissimilarity in the total nucleation rate, detected for two superhydrophobic substrates having the same apparent contact angle of the water drop but different resistivities of surface texture to the contact with water/ice, is associated with the contribution of heterogeneous nucleation on external centers located at the water droplet/air interface.

While the specificity and timing of membrane fusion in diverse physiological reactions, including virus-cell fusion, is determined by proteins, fusion always involves the merger of membrane lipid bilayers. We have isolated a lipid-dependent stage of cell-cell fusion mediated by influenza hemagglutinin and triggered by cell exposure to mildly acidic pH. This stage preceded actual membrane merger and fusion pore formation but was subsequent to a low pH-induced change in hemagglutinin conformation that is required for fusion. A low pH conformation of hemagglutinin was required to achieve this lipid-dependent stage and also, downstream of it, to drive fusion to completion. The lower the pH of the medium applied to trigger fusion and, thus, the more hemagglutinin molecules activated, the less profound was the dependence of fusion on lipids. Membrane-incorporated lipids affected fusion in a manner that correlated with their dynamic molecular shape, a characteristic that determines a lipid monolayer's propensity to bend in different directions. The lipid sensitivity of this stage, i.e., inhibition of fusion by inverted cone-shaped lysophosphatidylcholine and promotion by cone-shaped oleic acid, was consistent with the stalk hypothesis of fusion, suggesting that fusion proteins begin membrane merger by promoting the formation of a bent, lipid-involving, stalk intermediate.

Solar cells are a promising and potentially important technology and are the future of sustainable energy for the human civilization. This article describes the latest information achievement in the field of solar cells [Solar cell efficiency tables (version 48) containing the latest efficiency of different types of solar cells published on July 2016. The article also contains data related to the worlds' energy and particularly that part which related to the conversion of solar energy into electrical energy. On the basis of these data prospects of solar energy for human and the possible ways of implementing the latest advanced Photovoltaic technology are defined. Also, methods of conversion of solar energy into electricity, working principles and materials used for various types of photovoltaic technology, as well as the global solar market, present cost of solar energy and roadmap of solar energy is presented in this paper. Imagine solar cells installed in cars to absorb solar energy to replace the traditional use of diesel and gas. Using the same principle, cell phones can also be charged by solar energy. There are such a wide variety of applications.

Atmospheric icing has become a global concern due to hazardous consequences of ice accretion on air, land, and sea transport and infrastructure. Icephobic surfaces due to their physicochemical properties facilitate a decrease in ice and snow accumulation under outdoor conditions. However, a serious problem of most superhydrophobic surfaces described in the literature is poor operational durability under harsh corrosive and abrasive loads characteristic of atmospheric operation. Here, we elucidate main surface phenomena determining the anti-icing behavior and show experimentally how different mechanisms contribute to long-term durability. For comprehensive exploitation of those mechanisms, we have applied a recently proposed strategy based on fine-tuning of both laser processing and protocols of deposition of the fluorooxysilanes onto the nanotextured surface. Prolonged outdoor tests evidence that a developed strategy for modification of materials on the nanolevel allows overcoming the main drawbacks of icephobic coatings reported so far and results in resistance to destroying atmospheric impacts.