Volume 5, Issue 2 -

In parallel with the revival of interest for magneto-electric multiferroic materials in the beginning of the century, first-principles simulations have grown incredibly in efficiency during the last two decades. Density functional theory calculations, in particular, have so become a must-have tool for physicists and chemists in the multiferroic community. While these calculations were originally used to support and explain experimental behaviour, their interest has progressively moved to the design of novel magneto-electric multiferroic materials. In this article, we mainly focus on oxide perovskites, an important class of multifunctional material, and review some significant advances to which contributed first-principles calculations. We also briefly introduce the various theoretical developments that were at the core of all these advances.

Constant development of novel materials and their characterization is a highly important matter nowadays. Optical contact angle measuring system is a very versatile tool among the surface characterization techniques. The main application of the technique is determination of hydrophobicity/hydrophilicity and wetting properties of materials. Current generation machines are fully automatized with a number of complements for temperature and pressure control, nanoliter drop generation, etc. Besides commenting on the current state of the art of the equipment, their capabilities and costs, this review includes some practical tips on the execution of the technique and data analysis.

Computational chemistry is invaluable in calculating macroscopic and microscopic details of systems application in chemical industries which are involved in carbon capture through precombustion, post-combustion and oxy combustion technologies. This review discusses the role of computational chemistry for adsorption studies of metal–organic frameworks (MOFs) which can be utilized for carbon capture. Principles of quantum mechanics–molecular mechanics are used to devise the electrostatic charges and isotherm parameters on the MOFs. MOFs for carbon capture which can be compatible and which can withstand the severity in chemical industries can be effectively studied using grand canonical Monte Carlo simulation by selecting appropriate force fields. Since flue gases contain a host of other gases in addition to oxides of carbon, capture by MOFs has to be carefully modelled and the software useful for this study are mentioned in this review. The simulated adsorption isotherms should be compared with experimental adsorption isotherms to validate the study. The adsorption model for carbon dioxide adsorption on MOFs is generally reported to be type I reversible isotherm and the kinetics is in good agreement with pseudo-second-order kinetics. Graphical Abstract : Graphical Abstract

Traditional medicine preparations are used to treat many ailments in multiple regions across the world. Despite their widespread use, the mode of action of these preparations and their constituents are not fully understood. Traditional methods of elucidating the modes of action of these natural products (NPs) can be expensive and time consuming e. g. biochemical methods, bioactivity guided fractionation, etc. In this review, we discuss some methods for the prediction of the modes of action of traditional medicine preparations, both in mixtures and as isolated NPs. These methods are useful to predict targets of NPs before they are experimentally validated. Case studies of the applications of these methods are also provided herein.

The ongoing trend toward miniaturization has led to an increased interest in the magnetoelectric effect, which could yield entirely new device concepts, such as electric field-controlled magnetic data storage. As a result, much work is being devoted to developing new robust room temperature (RT) multiferroic materials that combine ferromagnetism and ferroelectricity. However, the development of new multiferroic devices has proved unexpectedly challenging. Thus, a better understanding of the properties of multiferroic thin films and the relation with their microstructure is required to help drive multiferroic devices toward technological application. This review covers in a concise manner advanced analytical imaging methods based on (scanning) transmission electron microscopy which can potentially be used to characterize complex multiferroic materials. It consists of a first broad introduction to the topic followed by a section describing the so-called phase-contrast methods, which can be used to map the polar and magnetic order in magnetoelectric multiferroics at different spatial length scales down to atomic resolution. Section 3 is devoted to electron nanodiffraction methods. These methods allow measuring local strains, identifying crystal defects and determining crystal structures, and thus offer important possibilities for the detailed structural characterization of multiferroics in the ultrathin regime or inserted in multilayers or superlattice architectures. Thereafter, in Section 4, methods are discussed which allow for analyzing local strain, whereas in Section 5 methods are addressed which allow for measuring local polarization effects on a length scale of individual unit cells. Here, it is shown that the ferroelectric polarization can be indirectly determined from the atomic displacements measured in atomic resolution images. Finally, a brief outlook is given on newly established methods to probe the behavior of ferroelectric and magnetic domains and nanostructures during in situ heating/electrical biasing experiments. These in situ methods are just about at the launch of becoming increasingly popular, particularly in the field of magnetoelectric multiferroics, and shall contribute significantly to understanding the relationship between the domain dynamics of multiferroics and the specific microstructure of the films providing important guidance to design new devices and to predict and mitigate failures.