Modeling Amorphous Microporous Polymers for CO2 Capture and Separations
This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …
Multiscale microstructure and micromechanical properties of alkali-activated concrete: A critical review
With the rapid development of alkali-activated concrete (AAC) as a promising sustainable
concrete, it is vital to thoroughly understand the microstructural characteristics and …
concrete, it is vital to thoroughly understand the microstructural characteristics and …
Hierarchical structures of amorphous solids characterized by persistent homology
This article proposes a topological method that extracts hierarchical structures of various
amorphous solids. The method is based on the persistence diagram (PD), a mathematical …
amorphous solids. The method is based on the persistence diagram (PD), a mathematical …
Unraveling thermal transport correlated with atomistic structures in amorphous gallium oxide via machine learning combined with experiments
Thermal transport properties of amorphous materials are crucial for their emerging
applications in energy and electronic devices. However, understanding and controlling …
applications in energy and electronic devices. However, understanding and controlling …
Confining H3PO4 network in covalent organic frameworks enables proton super flow
S Tao, L Zhai, AD Dinga Wonanke, MA Addicoat… - Nature …, 2020 - nature.com
Abstract Development of porous materials combining stability and high performance has
remained a challenge. This is particularly true for proton-transporting materials essential for …
remained a challenge. This is particularly true for proton-transporting materials essential for …
Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine learning molecular dynamics simulations
Amorphous silicon (a-Si) is an important thermal-management material and also serves as
an ideal playground for studying heat transport in strongly disordered materials. Theoretical …
an ideal playground for studying heat transport in strongly disordered materials. Theoretical …
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
This work presents a generalized structure generation methodology for amorphous
polymers by a simulated polymerization technique and 21-step molecular dynamics …
polymers by a simulated polymerization technique and 21-step molecular dynamics …
Structure and pore size distribution in nanoporous carbon
We study the structural and mechanical properties of nanoporous (NP) carbon materials by
extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To …
extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To …
Molecular simulations of PIM-1-like polymers of intrinsic microporosity
Polymers of intrinsic microporosity, or PIMs, are characterized by rigid and nonlinear or
nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 …
nonplanar backbones that inhibit space efficient packing, thus creating microporosity. PIM-1 …
From short to medium range order in glasses and melts by diffraction and Raman spectroscopy
JWE Drewitt, L Hennet… - Reviews in Mineralogy …, 2022 - pubs.geoscienceworld.org
The structure of glasses and the melts from which they are formed is intrinsically disordered,
making their structural characterization difficult. Whilst the structure of solid minerals can be …
making their structural characterization difficult. Whilst the structure of solid minerals can be …