Particle rearrangements during transitions between local minima of the potential energy landscape of a binary Lennard-Jones liquid
dc.contributor.author | Vogel, Michael | en_US |
dc.contributor.author | Doliwa, Burkhard | en_US |
dc.contributor.author | Heuer, Andreas | en_US |
dc.contributor.author | Glotzer, Sharon C. | en_US |
dc.date.accessioned | 2010-05-06T21:09:50Z | |
dc.date.available | 2010-05-06T21:09:50Z | |
dc.date.issued | 2004-03-01 | en_US |
dc.identifier.citation | Vogel, Michael; Doliwa, Burkhard; Heuer, Andreas; Glotzer, Sharon C. (2004). "Particle rearrangements during transitions between local minima of the potential energy landscape of a binary Lennard-Jones liquid." The Journal of Chemical Physics 120(9): 4404-4414. <http://hdl.handle.net/2027.42/69796> | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/69796 | |
dc.identifier.uri | http://www.ncbi.nlm.nih.gov/sites/entrez?cmd=retrieve&db=pubmed&list_uids=15268609&dopt=citation | en_US |
dc.description.abstract | The potential energy landscape (PEL) of binary Lennard-Jones (BLJ) mixtures exhibits local minima, or inherent structures (IS), which are organized into metabasins (MBs). We study the particle rearrangements related to transitions between both successive IS and successive MB for a small 80:20 BLJ system near the mode-coupling temperature TMCT.TMCT. The analysis includes the displacements of individual particles, the localization of the rearrangements, and the relevance of string-like motion. We find that the particle rearrangements during IS and MB transitions do not change significantly at TMCT.TMCT. In particular, an onset of single particle hopping on the length scale of the interparticle distance is not observed. Further, it is demonstrated that IS and MB dynamics are spatially heterogeneous and facilitated by string-like motion. To investigate the mechanism of string-like motion, we follow the particle rearrangements during suitable sequences of IS transitions. We find that most strings observed after a series of transitions do not move coherently during a single transition, but subunits of different sizes are active at different times. Several findings suggest that, though string-like motion is of comparable relevance when the system explores a MB and when it moves from one MB to another, the occurrence of a successful string enables the system to exit a MB. Moreover, we show that the particle rearrangements during two consecutive MB transitions are basically uncorrelated. In particular, different groups of particles are highly mobile. We further find the positions of strings during successive MB transitions weakly but positively correlated, supporting the idea of dynamic facilitation. Finally, the relation between the features of the potential energy landscape and the relaxation processes in supercooled liquids is discussed. © 2004 American Institute of Physics. | en_US |
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dc.format.mimetype | text/plain | |
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dc.publisher | The American Institute of Physics | en_US |
dc.rights | © The American Institute of Physics | en_US |
dc.title | Particle rearrangements during transitions between local minima of the potential energy landscape of a binary Lennard-Jones liquid | en_US |
dc.type | Article | en_US |
dc.subject.hlbsecondlevel | Physics | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Departments of Chemical Engineering and Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationother | Max Planck Institute for Polymer Research, Postfach 3148, 55021 Mainz, Germany | en_US |
dc.contributor.affiliationother | Institute of Physical Chemistry, University of Münster, Schlossplatz 4/7, 48149 Münster, Germany | en_US |
dc.identifier.pmid | 15268609 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/69796/2/JCPSA6-120-9-4404-1.pdf | |
dc.identifier.doi | 10.1063/1.1644538 | en_US |
dc.identifier.source | The Journal of Chemical Physics | en_US |
dc.identifier.citedreference | M. Goldstein, J. Chem. Phys. JCPSA651, 3728 (1969). | en_US |
dc.identifier.citedreference | C. A. Angell, Science SCIEAS267, 1924 (1995). | en_US |
dc.identifier.citedreference | F. H. Stillinger, Science SCIEAS267, 1935 (1995). | en_US |
dc.identifier.citedreference | P. G. Debenedetti and F. H. Stillinger, Nature (London) NATUAS410, 259 (2001). | en_US |
dc.identifier.citedreference | F. H. Stillinger and T. A. Weber, Phys. Rev. A PLRAAN25, 978 (1982). | en_US |
dc.identifier.citedreference | F. Sciortino, W. Kob, and P. Tartaglia, Phys. Rev. Lett. PRLTAO83, 3214 (1999). | en_US |
dc.identifier.citedreference | S. Büchner and A. Heuer, Phys. Rev. E PLEEE860, 6507 (1999). | en_US |
dc.identifier.citedreference | G. Adam and J. H. Gibbs, J. Chem. Phys. JCPSA643, 139 (1965). | en_US |
dc.identifier.citedreference | S. Sastry, P. G. Debenedetti, and F. H. Stillinger, Nature (London) NATUAS393, 554 (1998). | en_US |
dc.identifier.citedreference | A. Scala, F. W. Starr, E. La Nave, F. Sciortino, and H. E. Stanley, Nature (London) NATUAS406, 166 (2000). | en_US |
dc.identifier.citedreference | S. Sastry, Nature (London) NATUAS409, 164 (2001). | en_US |
dc.identifier.citedreference | I. Saika-Voivod, P. H. Poole, and F. Sciortino, Nature (London) NATUAS412, 514 (2001). | en_US |
dc.identifier.citedreference | J. D. Bryngelson, J. N. Onuchic, N. D. Onuchic, N. D. Socci, and P. G. Wolynes, Proteins 18PLAF21, 167 (1995). | en_US |
dc.identifier.citedreference | D. J. Wales, J. P. K. Doye, M. A. Miller, P. N. Mortenson, and T. R. Walsh, Adv. Chem. Phys. ADCPAA115, 1 (2000). | en_US |
dc.identifier.citedreference | T. B. Schrøder, S. Sastry, J. C. Dyre, and S. C. Glotzer, J. Chem. Phys. JCPSA6112, 9834 (2000). | en_US |
dc.identifier.citedreference | W. Götze and L. Sjogren, Rep. Prog. Phys. RPPHAG55, 241 (1992). | en_US |
dc.identifier.citedreference | C. Donati, J. F. Douglas, W. Kob, S. J. Plimpton, P. H. Poole, and S. C. Glotzer, Phys. Rev. Lett. PRLTAO80, 2338 (1998). | en_US |
dc.identifier.citedreference | C. Donati, F. Sciortino, and P. Tartaglia, Phys. Rev. Lett. PRLTAO85, 1464 (2000). | en_US |
dc.identifier.citedreference | K. Broderix, K. K. Bhattacharya, A. Cavagna, A. Zippeliu, and I. Giardina, Phys. Rev. Lett. PRLTAO85, 5360 (2000). | en_US |
dc.identifier.citedreference | L. Angelani, R. Di Leonardo, G. Ruocco, A. Scala, and F. Sciortino, Phys. Rev. Lett. PRLTAO85, 5356 (2000). | en_US |
dc.identifier.citedreference | E. La Nave, A. Scala, F. W. Starr, H. E. Staneley, and F. Sciortino, Phys. Rev. E PLEEE864, 036102 (2001). | en_US |
dc.identifier.citedreference | E. La Nave, H. E. Stanley, and F. Sciortino, Phys. Rev. Lett. PRLTAO88, 035501 (2002). | en_US |
dc.identifier.citedreference | J. P. K. Doye and D. J. Wales, J. Chem. Phys. JCPSA6116, 3777 (2002). | en_US |
dc.identifier.citedreference | B. Doliwa and A. Heuer, Phys. Rev. E PLEEE867, 031506 (2003). | en_US |
dc.identifier.citedreference | B. Doliwa and A. Heuer, Phys. Rev. E PLEEE867, 030501 (2003). | en_US |
dc.identifier.citedreference | R. Aldrin Denny, D. R. Reichman, and J. P. Bouchaud, Phys. Rev. Lett. PRLTAO90, 025503 (2003). | en_US |
dc.identifier.citedreference | J. Hernandez-Rojas and D. J. Wales, cond-mat/011212. | en_US |
dc.identifier.citedreference | G. P. Johari and M. Goldstein, J. Chem. Phys. JCPSA653, 2372 (1970). | en_US |
dc.identifier.citedreference | S. C. Glotzer, J. Non-Cryst. Solids JNCSBJ274, 342 (2000). | en_US |
dc.identifier.citedreference | H. R. Schober, J. Non-Cryst. Solids JNCSBJ307–310, 40 (2002). | en_US |
dc.identifier.citedreference | J.-N. Roux, J.-L. Barrat, and J.-P. Hansen, J. Phys.: Condens. Matter JCOMEL1, 7171 (1989). | en_US |
dc.identifier.citedreference | G. Wahnström, Phys. Rev. A PLRAAN44, 3752 (1991). | en_US |
dc.identifier.citedreference | W. Kob and H. C. Andersen, Phys. Rev. E PLEEE851, 4626 (1995). | en_US |
dc.identifier.citedreference | W. Kob and H. C. Andersen, Phys. Rev. E PLEEE852, 4134 (1995). | en_US |
dc.identifier.citedreference | S. Büchner and A. Heuer, Phys. Rev. Lett. PRLTAO84, 2168 (2000). | en_US |
dc.identifier.citedreference | T. Keyes and J. Chowdhary, Phys. Rev. E PLEEE864, 032201 (2001). | en_US |
dc.identifier.citedreference | T. S. Grigera, A. Cavagna, I. Giardina, and G. Parisi, Phys. Rev. Lett. PRLTAO88, 055502 (2002). | en_US |
dc.identifier.citedreference | B. Doliwa and A. Heuer, J. Phys.: Condens. Matter JCOMEL15, S849 (2003). | en_US |
dc.identifier.citedreference | B. Doliwa, PhD thesis, University of Mainz, Germany, 2002. | en_US |
dc.identifier.citedreference | U. Tracht, M. Wilhelm, A. Heuer, H. Feng, K. Schmidt-Rohr, and H. W. Spiess, Phys. Rev. Lett. PRLTAO81, 2727 (1998). | en_US |
dc.identifier.citedreference | S. A. Reinsberg, X. H. Qiu, M. Wilhelm, H. W. Spiess, and M. D. Ediger, J. Chem. Phys. JCPSA6114, 7299 (2001). | en_US |
dc.identifier.citedreference | H. Sillescu, J. Non-Cryst. Solids JNCSBJ243, 81 (1999), and references therein. | en_US |
dc.identifier.citedreference | B. Doliwa and A. Heuer, Phys. Rev. Lett. PRLTAO80, 4915 (1998). | en_US |
dc.identifier.citedreference | Y. Gebremichael, T. B. Schrøder, F. W. Starr, and S. C. Glotzer, Phys. Rev. E PLEEE864, 051503 (2001). | en_US |
dc.identifier.citedreference | M. Aichele, Y. Gebremichael, F. W. Starr, J. Baschnagel, and S. C. Glotzer, J. Chem. Phys. JCPSA6119, 5290 (2003). | en_US |
dc.identifier.citedreference | Y. Gebremichael, M. Vogel, and S. C. Glotzer, J. Chem. Phys. (in press). | en_US |
dc.identifier.citedreference | F. H. Stillinger and T. A. Weber, Phys. Rev. A PLRAAN28, 2408 (1983). | en_US |
dc.identifier.citedreference | J. P. Garrahan and D. Chandler, Phys. Rev. Lett. PRLTAO89, 035704 (2002). | en_US |
dc.identifier.citedreference | L. Berthier and J. P. Garrahan, J. Chem. Phys. JCPSA6119, 4367 (2003). | en_US |
dc.identifier.citedreference | A. Heuer and K. Okun, J. Chem. Phys. JCPSA6106, 6176 (1997). | en_US |
dc.identifier.citedreference | M. Bergroth, A. S. Keyes, M. Vogel, Y. Gebremichael, and S. C. Glotzer (unpublished results). | en_US |
dc.identifier.citedreference | E. Rössler, Phys. Rev. Lett. PRLTAO65, 1595 (1990). | en_US |
dc.identifier.citedreference | A. Kudlik, S. Benkhof, T. Blochowicz, C. Tschirwitz, and E. Rössler, J. Mol. Struct. JMOSB4479, 201 (1999). | en_US |
dc.identifier.citedreference | K. Schmidt-Rohr and H. W. Spiess, Multidimensional Solid-State NMR and Polymers (Academic, London, 1994). | en_US |
dc.identifier.citedreference | R. Böhmer, G. Hinze, G. Diezemann, and E. Rössler, Prog. Nucl. Magn. Reson. Spectrosc. PNMRAT39, 191 (2001). | en_US |
dc.identifier.citedreference | U. Tracht, A. Heuer, and H. W. Spiess, J. Chem. Phys. JCPSA6111, 3720 (1999). | en_US |
dc.identifier.citedreference | M. Vogel and E. Rössler, J. Phys. Chem. B JPCBFK104, 4285 (2000). | en_US |
dc.identifier.citedreference | M. Vogel and E. Rössler, J. Chem. Phys. JCPSA6114, 5802 (2001). | en_US |
dc.identifier.citedreference | M. Vogel, C. Tschirwitz, G. Schneider, C. Koplin, P. Medick, and E. Rössler, J. Non-Cryst. Solids JNCSBJ307–310, 326 (2002). | en_US |
dc.identifier.citedreference | G. Hinze and H. Sillescu, J. Chem. Phys. JCPSA6104, 314 (1996). | en_US |
dc.identifier.citedreference | G. Johnson, A. I. Mel’cuk, H. Gould, W. Klein, and R. D. Mountain, Phys. Rev. E PLEEE857, 5707 (1998). | en_US |
dc.identifier.citedreference | R. Ahluwalia and S. P. Das, Phys. Rev. E PLEEE857, 5771 (1998). | en_US |
dc.identifier.citedreference | N. Lacevic, F. W. Starr, T. B. Schrøder, V. N. Novikov, and S. C. Glotzer, Phys. Rev. E PLEEE866, 030101 (2002). | en_US |
dc.owningcollname | Physics, Department of |
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