No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Molecular dynamics study of response of liquid N,N-dimethylformamide to externally applied electric field using a polarizable force field
15. A. K. Baev, Specific Intermolecular Interactions of Organic Compounds (Springer-Verlag, Berlin, 2012), p. 29.
22. S. Rick and S. Stuart, in Reviews in Computational Chemistry, edited by K. Lipkowitz, and D. Boyd (John Wiley & Sons, Inc., 2002), Vol. 18, p. 89.
25. G. Maroulis, in Atoms, Molecules, and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability, Computational, Numerical, and Mathematical Methods in Sciences and Engineering Vol. 1 (Imperial College Press, London, 2006), pp. 1–32.
26. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
44. J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, R. A. DiStasio, M. Head-Gordon, G. N. I. Clark, M. E. Johnson, and T. Head-Gordon, J. Phys. Chem. B 114, 2549 (2010).
47. J. Wang, P. Cieplak, J. Li, J. Wang, Q. Cai, M. Hsieh, H. Lei, R. Luo, and Y. Duan, J. Phys. Chem. B 115, 3100 (2011).
48. D. R. Lide, CRC Handbook of Chemistry and Physics (CRC Press, Boca Raton, FL, 2000), p. 1 CD.
61. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Revision D.01 (Gaussian, Inc., Wallingford, CT, 2009).
64. G. Mamantov and A. I. Popov, Chemistry of Nonaqueous Solutions: Current Progress (VCH, New York, NY, 1994), p. 307.
Article metrics loading...
The behavior of Liquid N,N-dimethylformamide subjected to a wide range of externally applied electric fields (from 0.001 V/nm to 1 V/nm) has been investigated through molecular dynamics simulation. To approach the objective the AMOEBA polarizable force field was extended to include the interaction of the external electric field with atomic partial charges and the contribution to the atomic polarization. The simulation results were evaluated with quantum mechanical calculations. The results from the present force field for the liquid at normal conditions were compared with the experimental and molecular dynamics results with non-polarizable and other polarizable force fields. The uniform external electric fields of higher than 0.01 V/nm have a significant effect on the structure of the liquid, which exhibits a variation in numerous properties, including molecular polarization, local cluster structure, rotation, alignment, energetics, and bulk thermodynamic and structural properties.
Full text loading...
Most read this month