Related papers: Classifying soft self-assembled materials via unsu…
Self-assembly is a phenomenon observed in nature at all scales where autonomous entities build complex structures, without external influences nor centralised master plan. Modelling such entities and programming correct interactions among…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias. However, the practical implementation of these methods…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
We describe a new generation of algorithms capable of mapping the structure and conformations of macromolecules and their complexes from large ensembles of heterogeneous snapshots, and demonstrate the feasibility of determining both…
Amphiphilic molecules spontaneously form self-assembly structures based on physical conditions such as molecular structure, concentration, and temperature. These structures exhibit various useful functions according to their morphology. The…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…
Recent theoretical studies have predicted a new clustering mechanism for soft matter particles that interact via a certain kind of purely repulsive, bounded potentials. At sufficiently high densities, clusters of overlapping particles are…
Many structural properties of conventional passive materials are known to arise from the symmetries of their microscopic constituents. By contrast, it is largely unclear how the interplay between cell shape and self-propulsion controls the…
In living cells, proteins self-assemble into large functional structures based on specific interactions between molecularly complex patches. Due to this complexity, protein self-assembly results from a competition between a large number of…
Soft gels, formed via the self-assembly of particulate organic materials, exhibit intricate multi-scale structures that provides them with flexibility and resilience when subjected to external stresses. This work combines molecular…
Industry 4.0 aims to optimize the manufacturing environment by leveraging new technological advances, such as new sensing capabilities and artificial intelligence. The DRAEM technique has shown state-of-the-art performance for unsupervised…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching…
Soft composite solids are made of inclusions dispersed within soft matrices. They are ubiquitous in nature and form the basis of many biological tissues. In the field of materials science, synthetic soft composites are promising candidates…
Working in the soft-element (classical) viewpoint, we introduce \emph{soft bitopological groups}: soft groups endowed with two soft topologies such that the induced topologies on the set of soft elements make the soft-element group into a…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…
Self-assembly is one of the crucial mechanisms allowing to design multifunctional materials. Soft hybrid materials contain components of different nature and exhibit competitive interactions which drive self-organisation into structures of…
Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongly affected by the choice of the numerical representation for…