This review concentrates on the advances of atomistic molecular simulations to design and
evaluate amorphous microporous polymeric materials for CO2 capture and separations. A …

With a wide range of applications, from energy and environmental engineering, such as in
gas separations and water purification, to biomedical engineering and packaging, glassy …

Atomistic molecular modeling techniques have proven to be a very useful tool for the
investigation of the structure and dynamics of dense amorphous membrane polymers and of …

The application of fluorinated polyimides in the field of gas separation membranes is
becoming increasingly widespread due to their strong thermal and chemical stability …

A method is developed for predicting the elasticity of a polymer melt through detailed
atomistic simulations. The Helmholtz energy of a melt oriented by flow is postulated to be of …

Extensive molecular dynamics (MD) simulations of 6FDA− 6FpDA, 6FDA− 6FmDA, and
6FDA− DAM polyimides with CO2 weight percentages up to∼ 30%, were carried out to …

Using a fully atomistic force field for polydimethylsiloxane developed by Smith et al.[J. Phys.
Chem. B 2004, 108, 20340], we study the interfacial properties of polydimethylsiloxane …

A multidimensional transition state theory (TST) approach is formulated for the study of
elementary jumps involved in the diffusion of a gaseous penetrant in a glassy polymer …

Membrane technology has emerged as a promising approach for various CO 2 capture
applications, including but not limited to hydrogen purification, natural gas processing …

In many ways interfaces and surfaces dominate the behaviour of not only bulk polymers but
also thin film behaviour. The critical nature that the interface plays on numerous physical …