Related papers: Informatics-Driven Selection of Polymers for Fuel-…
For a wide range of modern soft functional materials the selective transport of sub-nanometer-sized molecules (`penetrants') through a stimuli-responsive polymeric membrane is key to the desired function. In this study, we investigate the…
The work is devoted to the development of an information system ISANM that will be useful for teaching students and applicable in the work of engineers and researchers for automating the analysis of colloidal structure morphology. The ISANM…
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…
We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…
We demonstrate, on the basis of molecular dynamics simulations, the possibility of an efficient water-ethanol separation using nanoporous carbon membranes, namely carbon nanotube membranes, nanoporous graphene sheets, and multilayer…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Plasmonic materials have got wide attention as a potential candidate for light driven catalysis of chemical conversions by harnessing solar energy to reduce the environmental issues generated by fossil fuels-based bulk chemical industries.…
Hydroxide ion transport in anion-exchange membranes fundamentally limits the efficiency of alkaline water electrolysis for green hydrogen production, yet the atomic-scale transport mechanisms remain poorly understood due to the…
In the present work, the effect of different nanofiller (BaTiO3, CeO2, Er2O3 or TiO2) on blend solid polymer electrolyte comprising of PEO and PVC complexed with bulky LiPF6 have been explored. The XRD analysis confirms the polymer…
Cellulose, as a naturally abundant and biocompatible material, is still gaining interest due to its high potential for functionalization. This makes cellulose a promising candidate for replacing plastics. Understanding how cellulose…
Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…
Machine learning (ML) offers a powerful path toward discovering sustainable polymer materials, but progress has been limited by the lack of large, high-quality, and openly accessible polymer datasets. The Open Polymer Challenge (OPC)…
Electrochemical devices (batteries, fuel cells, and electrolyzers) are in full development, driven by the green energy transition. Their real-time control requires ms predictions in order to take critical decisions during fast transients or…
We present a web interface for the BioFET-SIM program. The web interface allows to conveniently setup calculations based on the BioFET-SIM multiple charges model. As an illustration, two case studies are presented. In the first case, a…
Metalens research has made major advances in recent years. These advances rely on the simple design principle of arranging meta-atoms in regular arrays to create an arbitrary phase and polarization profile. Unfortunately, the concept of…
Metallic open cell foams have multiple applications in industry, e. g. as catalyst supports in chemical processes. Their regular or heterogeneous microscopic structure determines the macroscopic thermodynamic and chemical properties. We…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
In this paper, we address the problem of online parameter estimation of a Proton Exchange Membrane Fuel Cell (PEMFC) polarization curve, that is the static relation between the voltage and the current of the PEMFC. The task of designing…
Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…