Sipping from the Holy Grail: Simulating the Self Assembly of Nanoporous Materials
Event details
| Date | 29.03.2018 |
| Hour | 10:30 › 11:30 |
| Speaker |
Scott AUERBACH Professor of Chemistry and Chemical Engineering, UMass Amherst, USA |
| Location | |
| Category | Conferences - Seminars |
ChE-605 - Highlights in Energy Research seminar series
Zeolites are the most used catalysts by weight on earth and offer the potential for new applications in carbon dioxide capture, biofuel production, and nano-electronics. The applications of zeolites arise from their nanoporous crystalline structures and stabilities. Despite the great importance of zeolites, zeolite chemists still rely heavily on trial-and-error in their search for new materials, because the mechanisms controlling zeolite formation remain poorly known. Understanding such mechanisms will be critical to one of the "holy grails" of materials science -- rational design of tailor-made nanoporous materials. In this lecture, we tell the story of a multi-scale molecular modeling programme [1] in search of this holy grail.
We begin by reviewing present-day understanding of zeolite synthesis with a focus on the role of "structure directing agents" (SDAs). We study this problem through a multi-scale application of Density Functional Theory (DFT) and Monte Carlo (MC) methods. Our DFT calculations provide key structural and energetic parameters, and explain the curiously wide range of bulk moduli observed for silica polymorphs. We then discuss models of silica polymerization sampled with MC to simulate amorphous silica, silica-SDA nanoparticles, zeolites, and mesoporous silica. Our MC simulations reproduce NMR signatures of silica polymerization; predict that such polymerization is not diffusion controlled; and reveal sought-after structures of silica-SDA nanoparticles. Replica exchange MC is found to be essential for modeling zeolite crystallization, allowing predictions of SDA sizes that optimize zeolite yield and crystallization rate. We conclude with remarks about the potential for molecular modeling to peer even more deeply into the atomic dance of nanopore formation.
[1] SM Auerbach, W Fan, and PA Monson, “Modeling the Assembly of Nanoporous Silica Materials”, International Reviews in Physical Chemistry 34, 35-70 (2015). (https://doi.org/10.1080/0144235X.2014.988038)
The seminar can also be followed remotely by joining the online Cisco WebEx meeting (connection possible 15 minutes before the talk).
See here the documentation how to install the Cisco WebEx add-on on your computer.
In case of problem, you can contact our IT support (37679 - [email protected] )
Zeolites are the most used catalysts by weight on earth and offer the potential for new applications in carbon dioxide capture, biofuel production, and nano-electronics. The applications of zeolites arise from their nanoporous crystalline structures and stabilities. Despite the great importance of zeolites, zeolite chemists still rely heavily on trial-and-error in their search for new materials, because the mechanisms controlling zeolite formation remain poorly known. Understanding such mechanisms will be critical to one of the "holy grails" of materials science -- rational design of tailor-made nanoporous materials. In this lecture, we tell the story of a multi-scale molecular modeling programme [1] in search of this holy grail.
We begin by reviewing present-day understanding of zeolite synthesis with a focus on the role of "structure directing agents" (SDAs). We study this problem through a multi-scale application of Density Functional Theory (DFT) and Monte Carlo (MC) methods. Our DFT calculations provide key structural and energetic parameters, and explain the curiously wide range of bulk moduli observed for silica polymorphs. We then discuss models of silica polymerization sampled with MC to simulate amorphous silica, silica-SDA nanoparticles, zeolites, and mesoporous silica. Our MC simulations reproduce NMR signatures of silica polymerization; predict that such polymerization is not diffusion controlled; and reveal sought-after structures of silica-SDA nanoparticles. Replica exchange MC is found to be essential for modeling zeolite crystallization, allowing predictions of SDA sizes that optimize zeolite yield and crystallization rate. We conclude with remarks about the potential for molecular modeling to peer even more deeply into the atomic dance of nanopore formation.
[1] SM Auerbach, W Fan, and PA Monson, “Modeling the Assembly of Nanoporous Silica Materials”, International Reviews in Physical Chemistry 34, 35-70 (2015). (https://doi.org/10.1080/0144235X.2014.988038)
The seminar can also be followed remotely by joining the online Cisco WebEx meeting (connection possible 15 minutes before the talk).
See here the documentation how to install the Cisco WebEx add-on on your computer.
In case of problem, you can contact our IT support (37679 - [email protected] )
Practical information
- General public
- Free