Coordination number in liquid argon

Brostow, Witold; Sicotte, Yvon

doi:10.1016/0378-4371(75)90099-0

Cited by 15 publications

(2 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The third approach-taken in the present paper-is based on the tessellation investigated in detail for sets of points by Voronoi 9,10 and subsequently applied to physical systems. 2,[11][12][13][14][15][16][17] One uses the Voronoi polyhedron ͑VP͒ and Delaunay simplex ͑DS͒. A VP is defined as the minimal polyhedron whose planar faces bisect at right angles the lines joining a particle ͑these are again, atom, molecule, chain segment, or ion͒ to its neighbors; a pedantic definition in terms of sets is given by one of us in Ref.…”

Section: Introductionmentioning

confidence: 99%

Voronoi polyhedra and Delaunay simplexes in the structural analysis of molecular-dynamics-simulated materials

1998

View full text Add to dashboard Cite

Voronoi and Delaunay tessellations are applied to pattern recognition of atomic environments and to investigation of the nonlocal order in molecular-dynamics ͑MD͒-simulated materials. The method is applicable also to materials generated using other computer techniques such as Monte Carlo. The pattern recognition is based on an analysis of the shapes of the Voronoi polyhedron ͑VP͒. A procedure for contraction of short edges and small faces of the polyhedron is presented. It involves contraction to vertices of all edges shorter than a certain fraction x of the average edge length, with concomitant contraction of the associated faces. Thus, effects of fluctuations are eliminated, providing ''true'' values of the geometric coordination numbers f , both local and averaged over the material. Nonlocal order analysis involves geometric relations between Delaunay simplexes. The methods proposed are used to analyze the structure of MD-simulated solid lead ͓J.

show abstract

Section: Introductionmentioning

confidence: 99%

Voronoi polyhedra and Delaunay simplexes in the structural analysis of molecular-dynamics-simulated materials

1998

View full text Add to dashboard Cite

show abstract

“…While g ( r ) has the advantage of being accessible by experiment or simulation, it only gives a partial picture of local structure because it averages extensively in time and space. Another widely used way to understand structure is the coordination shell of an atom and its associated coordination number

N_{normalc}

. This gives discrete, instantaneous knowledge about the local structure of any atom.…”

Section: Introductionmentioning

confidence: 99%

Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systems

Higham

Henchman

2017

J Comput Chem

View full text Add to dashboard Cite

A common way to understand structure in multimolecular systems is the coordination shell which comprises all the neighbors of an atom. Coordination, however, is nontrivial to determine because there is no obvious way to determine when atoms are neighbors. A common solution is to take all atoms within a cutoff at the first minimum of the radial distribution function, g(r). We show that such an approach cannot be consistently applied to model multicomponent systems, namely mixtures of atoms differing in size or charge. Coordination shells using the total g(r) are found to be too restrictive for atoms of different size while those using pairwise g(r)s are excessive for charged mixtures. The recently introduced relative angular distance algorithm, however, which defines coordination instantaneously from atomic positions, is consistently able to define coordination shells containing the expected neighboring atoms for all these systems. This more robust way to determine coordination should in turn make coordination a more robust way to understand structure. © 2017 Wiley Periodicals, Inc.

show abstract

Coding of Gibbs function flows from nucleotide pools

Křemen

1980

J Stat Phys

View full text Add to dashboard Cite

Coordination number in liquid argon

Cited by 15 publications

References 33 publications

Voronoi polyhedra and Delaunay simplexes in the structural analysis of molecular-dynamics-simulated materials

Voronoi polyhedra and Delaunay simplexes in the structural analysis of molecular-dynamics-simulated materials

Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systems

Coding of Gibbs function flows from nucleotide pools

Contact Info

Product

Resources

About