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.

We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic cations, 10 metals (Pb, Sn, Bi, Cd, Cu, Fe, Ge, Mn, Pd, Sb) and 3 halogens (I, Br, Cl) known so far and will be regularly updated. The database contains a geometrical and crystal chemical analysis of the structures, which are useful to reveal quantitative structure-property relationships for this class of compounds. We show that the penetration depth of spacer organic cation into the inorganic layer and M-X-M bond angles increase in the number of inorganic layers (n). The machine learning model is developed and trained on the database, for the prediction of a band gap with accuracy within 0.1 eV. Another machine learning model is trained for the prediction of atomic partial charges with accuracy within 0.01 e. We show that the predicted values of band gaps decrease with an increase of the n and with an increase of M-X-M angles for single-layered perovskites. In general, the proposed database and machine learning models are shown to be useful tools for the rational design of new 2D hybrid perovskite materials.

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. The classical approach of rigorous feature engineering in ML typically improves the performance of the predictive model, but at the same time, it narrows down the scope of applicability and decreases the physical interpretability of predicted results. In this study, we present graph convolutional neural networks (GCNNs) as an architecture that allows for successfully predicting the properties of compounds from diverse domains of chemical space, using a minimal set of meaningful descriptors. The applicability of GCNN models has been demonstrated by a wide range of chemical domain-specific properties. Their performance is comparable to state-of-the-art techniques; however, this architecture exempts from the need to carry out precise feature engineering.

Nanoporous materials have attracted significant interest as an emerging platform for adsorption-related applications. The high-throughput computational screening became a standard technique to access the performance of thousands of candidates, but its accuracy is highly dependent on a partial charge assignment method. In this study, we propose a machine learning model that can reconcile the benefits of two main approaches: the high accuracy of density-derived electrostatic and chemical charge (DDEC) method and the scalability of charge equilibration (Qeq) method. The mean absolute deviation of predicted partial charges from the original DDEC counterparts achieves an excellent level of 0.01 e. The model, initially designed for metal−organic frameworks (MOFs), is also capable of assigning charges to another class of nanoporous materials, covalent organic frameworks, with acceptable accuracy. Adsorption properties of carbon dioxide, calculated by means of machine learning-derived charges, are consistent with the reference data obtained with DDEC charges. We also provide the first virtually complete set of partial charges for the publicly available subset of the Computation-Ready, Experimental (CoRE) MOF 2019 database.

The unprecedented structural flexibility and diversity of inorganic frameworks of layered hybrid halide perovskites (LHHPs) rise up a wide range of useful optoelectronic properties thus predetermining the extraordinary high interest to this family of materials. Nevertheless, the influence of different types of distortions of their inorganic framework on key physical properties such as band gap has not yet been quantitatively identified. We provided a systematic study of the relationships between LHHPs' band gaps and six main structural descriptors of inorganic framework, including interlayer distances (d int ), in-plane and out-of-plane distortion angles in layers of octahedra (θ in , θ out ), layer shift factor (LSF), axial and equatorial Pb-I bond distances (d ax , d eq ). Using the set on the selected structural distortions we realized the inverse materials design based on multi-step DFT and machine learning approach to search LHHPs with target values of the band gap. The analysis of calculated descriptors -band gap dependences for the wide range of generated model structures of (100) single-layered LHHPs results in the following descending order of their importance: d int > θ in > d ax > LSF min > θ out > d eq > LSF max , and also implies a strong interaction value for some pairs of structural descriptors. Moreover, we found that the structures with completely different distortions of inorganic framework can have similar band gap, as illustrated by a number of both experimental and model structures.

Ascending interest of the scientific community in layered hybrid halide perovskites (LHHPs) as materials for innovative photovoltaic and optoelectronic applications led to unprecedented expansion of this family of compounds, reaching now several hundred refined structures. Despite the unique structural diversity of LHHPs, traditional approaches of describing their structures, such as dividing into Dion-Jacobson (DJ) or Ruddlesden−Popper (RP) phases for most structures are ambiguous and unquantifiable. Here, we introduced a quantitative layer shift factor (LSF) for a univocal classification and quantitative comparison of the structures. We also developed an algorithm for automatic calculation of the LSF for such structures. We demonstrate the application of the proposed approach for an analysis of correlations between the LSF and band gap to reveal "structure-property" relationships. Our study gives a simple and useful approach to classify of either the layered perovskite-like structures or other layered compounds composed of layers of vertexconnected octahedra as a structural unit.

Understanding of non-equilibrium processes at dynamic interfaces is indispensable for advancing design and fabrication of solid state and soft materials. The research presented here unveils specific interfacial behavior of aroma molecules and justifies their usage as multifunctional volatile surfactants. As non-conventional volatile amphiphiles we study commercially available poorly water-soluble compounds from the classes of synthetic and essential flavor oils. Their distinctive feature is high dynamic interfacial activity, so that they decrease the surface tension of aqueous solutions on a time scale of milliseconds. Another potentially useful property of such amphiphiles is their volatility, so that they notably evaporate from interfaces on a time scale of seconds. This behavior allows for control of wetting and spreading processes. A revealed synergetic interfacial behavior of mixtures of conventional and volatile surfactants is attributed to a decrease of the adsorption barrier as a result of high statistical availability of new sites at the surface upon evaporation of the volatile component. Our results offer promising advantages in manufacturing technologies which involve newly creating interfaces, such as spraying, coating technologies, ink-jet printing, microfluidics, laundry, stabilization of emulsions in cosmetic and food industry, as well as in geosciences for controlling aerosols formation.

Materials discovery is a grand challenge for modern materials science. In particular, inverse materials design is aimed at the accelerated search for materials with human-defined target properties. Unfortunately, this is...