Skip to main content
banner image
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.
/content/aip/journal/jcp/145/8/10.1063/1.4961439
1.
J. D. Bernal, Proc. R. Soc. London, Ser. A 280, 299 (1964).
http://dx.doi.org/10.1098/rspa.1964.0147
2.
P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, Phys. Rev. B 28, 784 (1983).
http://dx.doi.org/10.1103/PhysRevB.28.784
3.
J. D. Honeycutt and H. C. Andersen, J. Phys. Chem. 91, 4950 (1987).
http://dx.doi.org/10.1021/j100303a014
4.
E. Shiratani and M. Sasai, J. Chem. Phys. 104, 7671 (1996).
http://dx.doi.org/10.1063/1.471475
5.
P. L. Chau and A. J. Hardwick, Mol. Phys. 93, 511 (1998).
http://dx.doi.org/10.1080/002689798169195
6.
W. Lechner and C. Dellago, J. Chem. Phys. 129, 114707 (2008).
http://dx.doi.org/10.1063/1.2977970
7.
P. G. Mikolaj and C. J. Pings, Phys. Chem. Liq. 1, 93 (1968).
http://dx.doi.org/10.1080/00319106808083789
8.
S. Katzoff, J. Chem. Phys. 2, 841 (1934).
http://dx.doi.org/10.1063/1.1749406
9.
C. A. Coulson and G. S. Rushbrooke, Phys. Rev. 56, 1216 (1939).
http://dx.doi.org/10.1103/PhysRev.56.1216
10.
A. Eisenstein and N. S. Gingrich, Phys. Rev. 62, 261 (1942).
http://dx.doi.org/10.1103/PhysRev.62.261
11.
N. S. Gingrich and C. W. Tompson, J. Chem. Phys. 36, 2398 (1962).
http://dx.doi.org/10.1063/1.1732896
12.
G. Voronoi, J. Reine Angew. Math. 134, 198 (1908).
13.
J. D. Bernal, Trans. Faraday Soc. 33, 27 (1937).
http://dx.doi.org/10.1039/tf9373300027
14.
A. Rahman, J. Chem. Phys. 45, 2585 (1966).
http://dx.doi.org/10.1063/1.1727978
15.
J. L. Finney, Proc. R. Soc. London, Ser. A 319, 479 (1970).
http://dx.doi.org/10.1098/rspa.1970.0189
16.
J. A. van Meel, L. Filion, C. Valeriani, and D. Frenkel, J. Chem. Phys. 136, 234107 (2012).
http://dx.doi.org/10.1063/1.4729313
17.
J. K. Noel, P. C. Whitford, and J. N. Onuchic, J. Phys. Chem. B 116, 8692 (2012).
http://dx.doi.org/10.1021/jp300852d
18.
R. Taylor, CrystEngComm 16, 6852 (2014).
http://dx.doi.org/10.1039/C4CE00452C
19.
R. Collins, Proc. Phys. Soc. 86, 199 (1965).
http://dx.doi.org/10.1088/0370-1328/86/1/325
20.
R. H. Henchman and S. J. Irudayam, J. Phys. Chem. B 114, 16792 (2010).
http://dx.doi.org/10.1021/jp105381s
21.
R. H. Henchman and S. J. Cockram, Faraday Discuss. 167, 529 (2013).
http://dx.doi.org/10.1039/c3fd00080j
22.
A. Chatterjee, J. Higham, and R. H. Henchman, J. Chem. Phys. 143, 234501 (2015).
http://dx.doi.org/10.1063/1.4937376
23.
A. Michels, H. Wijker, and H. Wijker, Physica 15, 627 (1949).
http://dx.doi.org/10.1016/0031-8914(49)90119-6
http://aip.metastore.ingenta.com/content/aip/journal/jcp/145/8/10.1063/1.4961439
Loading
/content/aip/journal/jcp/145/8/10.1063/1.4961439
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/jcp/145/8/10.1063/1.4961439
2016-08-25
2016-09-25

Abstract

An algorithm is presented to define a particle’s coordination shell for any collection of particles. It requires only the particles’ positions and no pre-existing knowledge or parameters beyond those already in the force field. A particle’s shell is taken to be all particles that are not blocked by any other particle and not further away than a blocked particle. Because blocking is based on two distances and an angle for triplets of particles, it is called the relative angular distance (RAD) algorithm. RAD is applied to Lennard-Jones particles in molecular dynamics simulations of crystalline, liquid, and gaseous phases at various temperatures and densities. RAD coordination shells agree well with those from a cut-off in the radial distribution function for the crystals and liquids and are slightly higher for the gas.

Loading

Full text loading...

/deliver/fulltext/aip/journal/jcp/145/8/1.4961439.html;jsessionid=Rwi-v86Lklx34zd5r4amYOZg.x-aip-live-02?itemId=/content/aip/journal/jcp/145/8/10.1063/1.4961439&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/jcp
true
true

Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
/content/realmedia?fmt=ahah&adPositionList=
&advertTargetUrl=//oascentral.aip.org/RealMedia/ads/&sitePageValue=jcp.aip.org/145/8/10.1063/1.4961439&pageURL=http://scitation.aip.org/content/aip/journal/jcp/145/8/10.1063/1.4961439'
Right1,Right2,Right3,