Related papers: Progress, challenges and perspectives of computati…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…
Solid-state electrolytes (SSE) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state batteries. Yet, SSE…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential…
Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the…
Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis…
Recent advances in computational glass physics enable the study of computer glasses featuring a very wide range of mechanical and kinetic stabilities. The current literature, however, lacks a comprehensive data set against which different…
Solid-state lithium batteries (SLBs) offers a promising avenue for the development of next-generation lithium-ion batteries with ultrahigh energy density and safety performance. This review provides a quick overview of the state-of-the-art…
Glass provides mechanical, chemical, and UV protection to solar panels, enabling these devices to withstand weathering for several decades. The increasing demand for solar electricity and the need to reduce anthropogenic carbon emissions…
The present paper discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent and new examples of designer materials for Li-ion and Li-air type batteries with high capacity and…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
Finding new ionic conductors that enable significant advancements in the development of energy-storage devices is a challenging goal of current material science. Aside of material classes as ionic liquids or amorphous ion conductors, the…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…