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 …
A review of multiscale computational methods in polymeric materials
A Gooneie, S Schuschnigg, C Holzer - Polymers, 2017 - mdpi.com
Polymeric materials display distinguished characteristics which stem from the interplay of
phenomena at various length and time scales. Further development of polymer systems …
phenomena at various length and time scales. Further development of polymer systems …
Mechanical properties of graphene nanoplatelet/carbon fiber/epoxy hybrid composites: Multiscale modeling and experiments
CM Hadden, DR Klimek-McDonald, EJ Pineda, JA King… - Carbon, 2015 - Elsevier
Because of the relatively high specific mechanical properties of carbon fiber/epoxy
composite materials, they are often used as structural components in aerospace …
composite materials, they are often used as structural components in aerospace …
Molecular dynamics modeling of epoxy resins using the reactive interface force field
Predictive computational modeling of polymer materials is necessary for the efficient design
of composite materials and the corresponding processing methods. Molecular dynamics …
of composite materials and the corresponding processing methods. Molecular dynamics …
Molecular scale simulations on thermoset polymers: A review
C Li, A Strachan - Journal of polymer science part B: polymer …, 2015 - Wiley Online Library
This article reviews the field of molecular simulations of thermoset polymers. This class of
polymers is of interest in applications ranging from structural components for aerospace to …
polymers is of interest in applications ranging from structural components for aerospace to …
Machine learning discovery of high-temperature polymers
To formulate a machine learning (ML) model to establish the polymer's structure-property
correlation for glass transition temperature T g, we collect a diverse set of nearly 13,000 real …
correlation for glass transition temperature T g, we collect a diverse set of nearly 13,000 real …
A machine learning framework for predicting the shear strength of carbon nanotube-polymer interfaces based on molecular dynamics simulation data
Modern aerospace applications require lightweight materials with exceptionally high
strength and stiffness. Carbon nanotube (CNT)-reinforced composites have great potential …
strength and stiffness. Carbon nanotube (CNT)-reinforced composites have great potential …
Accelerated ReaxFF simulations for describing the reactive cross-linking of polymers
Various methods have been developed to perform atomistic-scale simulations for the cross-
linking of polymers. Most of these methods involve connecting the reactive sites of the …
linking of polymers. Most of these methods involve connecting the reactive sites of the …
Reactive molecular dynamics simulation of epoxy for the full cross-linking process
Epoxy resins are used extensively in composite materials for a wide range of engineering
applications, including structural components of aircraft and spacecraft. The processing of …
applications, including structural components of aircraft and spacecraft. The processing of …
Effect of interphase percolation on mechanical behavior of nanoparticle-reinforced polymer nanocomposite with filler agglomeration: A multiscale approach
The degradation mechanism of mechanical properties of a polymer nanocomposite
consisting of agglomerating fillers is elucidated. It is found that overall elastic moduli of …
consisting of agglomerating fillers is elucidated. It is found that overall elastic moduli of …