Effects of the Presence of Helium on Silicon Carbide (EMSL3043)
EMSL Project ID
3043
Abstract
In collaboration between WJ Weber and LR Corrales of PNNL, and C Meis, A Chartier and RM Van Ginhoven of the CEA/Saclay, a study on the interactions of He with SiC crystal forms will be carried out using multiple simulation and calculation techniques, primarily density functional theory (DFT). In addition the effects of He in the presence of both Si and C defect states will be studied. Diffusion pathways and barriers will be calculated with NEB and the Dimer Method. This requires modifications to the DFT code to enable the use of both methods. The DFT calculations for extended systems can be carried out using a serial and parallel DFT code that is part of the NWCHEM suite of parallel computational codes.
Project Details
Project type
Exploratory Research
Start Date
2003-03-18
End Date
2003-12-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
6 Orr G, Panther DJ, Cassens KJ, Phillips JL, Tarasevich BJ, Pounds JG. Syndecan-1 mediates the coupling of positively charged submicrometer amorphous silica particles with actin filaments across the alveolar epithelial cell membrane. Toxicology and Applied Pharmacology. 2009, 236, 210-220.
6 Orr G, Panther DJ, Cassens KJ, Phillips JL, Tarasevich BJ, Pounds JG. Syndecan-1 mediates the coupling of positively charged submicrometer amorphous silica particles with actin filaments across the alveolar epithelial cell membrane. Toxicology and Applied Pharmacology. 2009, 236, 210?220.
de la Iglesia, Diana , Harper, Stacey , Hoover, Mark D. , Klaessig, Fred, Lippell, Phil, Maddux, Bettye, Morse, Jeffrey, Nel, Andre, Rajan, Krishna, Reznik-Zellen, Rebecca, Tuominen, Mark T.
Framework Stability of Nanocrystalline NaY in Aqueous Solution at Varying pH. Anton Petushkov, Jasmine Freeman, Sarah C. Larsen-, Langmuir, 2010, 26(9), 6695?6701.
Gunsolus IL, D Hu, C Mihai, SE Lohse, CS Lee, M Torelli, RJ Hamers, C Murphy, G Orr, and CL Haynes. 2014. "Facile method to stain the bacterial cell surface for super-resolution fluorescence microscopy." Analyst 139(12):3174-3178. doi:10.1039/c4an00574k
Harper S, JL Carriere, JM Miller, JE Hutchison, BL Maddux, and R Tanguay. 2011. "Systematic Evaluation of Nanomaterial Toxicity: Utility of Standardized Materials and Rapid Assays." ACS Nano 5(6):4688–4697. doi:10.1021/nn200546k
J.A. Dahl, B. L. S. Maddux, and J. E. Hutchison. "Toward Greener Nanosynthesis" Chem. Rev., 2007, 107 (6), pp 2228?2269
DOI: 10.1021/cr050943k
Orr G, WB Chrisler, KJ Cassens, R Tan, BJ Tarasevich, LM Markillie, RC Zangar, and BD Thrall. 2010. "Cellular Recognition and Trafficking of Amorphous Silica Naoparticles by Macrophage Scavenger Receptor A." Nanotoxicology. [In Press]
Pulsed Electron Paramagnetic Resonance Techniques for Structure Determination, William M. Ames, Russell G. Larsen, Sarah C. Larsen, Encyclopedia of Analytical Chemistry, eds R.A. Meyers, John Wiley: Chichester. DOI: 9780470027318. Published 15th March 2010
Spying on chameleon nanoparticles inside living cells - (outreach article): 2014, February: http://sustainable-nano.com/2014/02/04/spying-on-chameleon-nanoparticles-inside-living-cells/#more-1728
Van Ginhoven RM, A Chartier, C Meis, WJ Weber, and LR Corrales. 2006. "Theoretical Study of Helium Insertion and Diffusion in 3C-SiC." Journal of Nuclear Materials 348(1-2):51-59.
Waters KM, LM Masiello, RC Zangar, BJ Tarasevich, NJ Karin, RD Quesenberry, S Bandyopadhyay, JG Teeguarden, JG Pounds, and BD Thrall. 2009. "Macrophage Responses to Silica Nanoparticles are Highly Conserved Across Particle Sizes." Toxicological Sciences 107(2):553-569.
Woo BK, AG Joly, and W Chen. 2011. "Observation of green emission from Ce3+ doped gadolinium oxide nanoparticles." Journal of Luminescence 131(1):49-53.
Xie Y, NG Williams, A Tolic, WB Chrisler, JG Teeguarden, BL Maddux, JG Pounds, A Laskin, and G Orr. 2012. "Aerosolized ZnO nanoparticles induce toxicity in alveolar type II epithelial cells at the air-liquid interface." Toxicological Sciences 125(2):450-461. doi:10.1093/toxsci/kfr251
Yao M, AG Joly, and W Chen. 2010. "Formation and Luminescence Phenomena of LaF3:Ce3+ Nanoparticles and Lanthanide-Organic Compounds in Dimethyl Sulfoxide." Journal of Physical Chemistry C 114(2):826-831. doi:10.1021/jp9092173
Yao M, Y Li, M Hossu, AG Joly, Z Liu, Z Liu, and W Chen. 2011. "Luminescence of Lanthanide-Dimethyl Sulfoxide Compound Solutions." Journal of Physical Chemistry B 115(30):9352-9359. doi:10.1021/jp202350p