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Machine learning has emerged as an attractive alternative to experiments and simulations for predicting material properties. Usually, such an approach relies on specific domain knowledge for feature design: each learning target requires…
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 describe a method for modeling the geometry of porous materials. The approach enables the independent selection of crucial parameters, including porosity, pore size distribution, pore shape, and connectivity. Consequently, it can…
Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…
Media and membranes composed of micrometric-diameter pores are well known in academia and industry to be capable of efficacious nanofiltration of fluids once the pore inner surfaces are coated with nanostructures. Given the large mismatch…
Pore space characteristics of biochars may vary depending on the used raw material and processing technology. Pore structure has significant effects on the water retention properties of biochar amended soils. In this work, several biochars…
Digital modeling of the microstructure is important for studying the physical and transport properties of porous media. Multiscale modeling for porous media can accurately characterize macro-pores and micro-pores in a large-FoV (field of…
Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models…
Quantitative structure-property relationships are crucial for the understanding and prediction of the physical properties of complex materials. For fluid flow in porous materials, characterizing the geometry of the pore microstructure…
Significant progress has been made for assessing the influence of porosity on the performance metrics for cast components through various modeling techniques. However, a computationally efficient framework to account for porosity with…
Porous structures are materials consisting of minuscule pores, where the microstructure morphology significantly impacts their macroscopic properties. Integrating different porous structures through a blending method is indispensable to…
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…
Nanoporous materials are characterized by their complex porous morphology illustrated by the presence of a solid network and voids. The fraction of these voids is characterized by the porosity of the structure, which influences the bulk…
Big pores, small pores, ordered pores, random pores, they all have a function and as is often found, show behaviour in new materials that is not always predicted or obvious at the outset. I started my research journey trying to put…
Porous materials are widely used in different applications, in particular they are used to create various filters. Their quality depends on parameters that characterize the internal structure such as porosity, permeability and so on.…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared to easy-to-make porous carbon powders that dominate the porous carbon research and…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal organic frameworks (MOFs). At present, we have libraries of over ten thousand synthesized materials and millions of in-silico predicted…