Hostname: page-component-cd9895bd7-jkksz Total loading time: 0 Render date: 2024-12-23T12:43:02.247Z Has data issue: false hasContentIssue false
  • English
  • Français

Quantum Molecular Dynamics Validation of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles

Published online by Cambridge University Press:  06 June 2016

Chunyang Sheng ,
Kenichi Nomura ,
Pankaj Rajak ,
Aiichiro Nakano ,
Rajiv K. Kalia  and
Priya Vashishta
Chunyang Sheng*
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
Kenichi Nomura
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
Pankaj Rajak
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computation and Simulations Departments of Chemical Engineering and Materials Science, Physics and Astronomy, and Computer Science University of Southern California, Los Angeles, CA 90089-0242, U.S.A.
*
*(Email: [email protected])
Get access

Abstract

This study uses ab initio quantum molecular dynamics (QMD) simulations to validate multimillion-atom reactive molecular dynamics (RMD) simulations, and predicts unexpected condensation of carbon atoms during high-temperature oxidation of silicon-carbide nanoparticles (nSiC). For the validation process, a small nSiC in oxygen environment is chosen to perform QMD simulation. The QMD results provide the number of Si-O and C-O bonds as a function of time. RMD simulation is then performed under the identical condition. The time evolutions of different bonds are compared between the QMD and RMD simulations. We observe the condensation of large number of C-cluster nuclei into larger C clusters in both simulations, thereby validating RMD. Furthermore, we use the QMD simulation results as an input to a multi-objective genetic algorithm to train the RMD force-field parameters. The resulting force field far better reproduces the ground-truth QMD simulation results.

Keywords

simulationoxidationnanostructure
Type
Articles
Information
MRS Advances , Volume 1 , Issue 24: Theory, Characterization, and Modeling , 2016 , pp. 1811 - 1816
Copyright
Copyright © Materials Research Society 2016 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Nakamura, D. et al., Nature 430, 1009 (2004).Google Scholar
Eddy, C. R., and Gaskill, D. K., Science 324, 1398 (2009).Google Scholar
Krenkel, W., and Berndt, F., Mater Sci Eng a 412, 177 (2005).Google Scholar
Abrahamson, J., and Dinniss, J., Nature 403, 519 (2000).Google Scholar
Nakao, W., and Abe, S., Smart Mater Struct 21, 025002 (2012).Google Scholar
van Duin, A. C. T., et al., J Phys Chem A 105, 9396 (2001).Google Scholar
Nomura, K. et al., Phys Rev Lett 99, 148303 (2007).Google Scholar
Chen, H. et al., Phys Rev Lett 104, 155502 (2010).CrossRefGoogle Scholar
Newsome, D. A. et al., J Phys Chem C 116, 16111 (2012).CrossRefGoogle Scholar
Newsome, D. A., Sengupta, D., and van Duin, A. C. T., J Phys Chem C 117, 5014 (2013).Google Scholar
Nomura, K. et al., Comput Phys Commun 178, 73 (2008).CrossRefGoogle Scholar
Car, R., and Parrinello, M., Phys Rev Lett 55, 2471 (1985).Google Scholar
Payne, M. C. et al., Rev Mod Phys 64, 1045 (1992).Google Scholar
Shimojo, F. et al., Phys Rev Lett 104, 126102 (2010).Google Scholar
Shimamura, K. et al., Phys Rev Lett 111, 066103 (2013).CrossRefGoogle Scholar
Shimamura, K. et al., Nano Lett 14, 4090 (2014).CrossRefGoogle Scholar