222 Molecular Simulation and Modeling of Complex Molecules

Monday, November 14, 2016: 3:15 PM - 5:45 PM
Yosemite A (Hilton San Francisco Union Square)
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Thermodynamics and Transport Properties

Phanourios Tamamis
Email: tamamis@tamu.edu

Ahmadreza F. Ghobadi
Email: ahmadg@udel.edu

- indicates paper has an Extended Abstract file available on the online proceeding.

3:15 PM

3:30 PM

4:30 PM
(222f) Investigating the Planarity of Aromatic Rings in Biomolecular Modeling
Faramarz Joodaki, Lenore M. Martin and Michael L. Greenfield

5:00 PM
(222h) Bulk Property Changes in Glassy Materials Induced By Photoisomerization of Azobenzene
Lucas Antony, Juan De Pablo, Mark Ediger, Sankaran Thayumanavan, Yue Qiu and Poornima Rangadurai

5:15 PM
(222i) Multi-Scale Modeling of Periodic Mesoporous Silica Materials: Exploring the Role of Silica Oligomers
Szu-Chia Chien, Germán Pérez-Sánchez, M. Natália D. S. Cordeiro, José R. B. Gomes, Miguel Jorge, Scott M. Auerbach and Peter A. Monson
See more of this Group/Topical: Engineering Sciences and Fundamentals