Abstract
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 polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.
Highlights
Molecular modeling and simulation play an increasingly important role in the design of products and processes for addressing the grand challenges faced by contemporary society in domains such as health, energy, food, clean water, and the protection of the environment
Molecular dynamics simulations were instrumental in elucidating atomic-level mechanisms, e.g., of elementary jumps of gaseous penetrants executed between clusters of accessible volume in a glassy polymer
The approaches discussed address long length and time scale phenomena by cutting down on per the computational cost relative to have been designed to address long length and time scale phenomena by cutting down on the Membranes 2019, 9, 98 full atomistic analyses; they include methodologies that incorporate mesoscopic kinetic Monte Carlo techniques that utilize information from atomistic simulations (Figure 1) and coarse-grained molecular dynamics simulations accompanied by appropriate time mapping
Summary
Molecular modeling and simulation play an increasingly important role in the design of products and processes for addressing the grand challenges faced by contemporary society in domains such as health, energy, food, clean water, and the protection of the environment. Is laid on multiscale methods infrequent elementary andEmphasis on coarse-graining/reverse mapping forthat the incorporate generation of realistic event analysis of elementary diffusive jumps and on coarse-graining/reverse mapping for for the model configurations in which to study permeation phenomena Both these aspects are necessary generationthe of separation realistic model configurations in glassy which polymer to studymatrices, permeation phenomena. The approaches discussed address long length and time scale phenomena by cutting down on per the computational cost relative to have been designed to address long length and time scale phenomena by cutting down on the Membranes 2019, 9, 98 full atomistic analyses; they include methodologies that incorporate mesoscopic kinetic Monte Carlo techniques that utilize information from atomistic simulations (Figure 1) and coarse-grained molecular dynamics simulations accompanied by appropriate time mapping.
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