CaSPA - an algorithm for calculation of the size of percolating aggregates

James E. Magee; Helen Dutton; Flor R. Siperstein

doi:10.1016/j.cpc.2009.04.002

CaSPA - an algorithm for calculation of the size of percolating aggregates

James E. Magee, Helen Dutton, Flor R. Siperstein

Research output: Contribution to journal › Article › peer-review

Abstract

We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite (macroscale) and finite (microscale) principle moments. Equilibration of a triblock copolymer system from a disordered initial configuration to a hexagonal phase is examined using the algorithm. © 2009 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	1503-1510
Number of pages	7
Journal	Computer Physics Communications
Volume	180
Issue number	9
DOIs	https://doi.org/10.1016/j.cpc.2009.04.002
Publication status	Published - Sept 2009

Keywords

Aggregation
Periodic boundary conditions
Triblock copolymer

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10.1016/j.cpc.2009.04.002

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title = "CaSPA - an algorithm for calculation of the size of percolating aggregates",

abstract = "We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite (macroscale) and finite (microscale) principle moments. Equilibration of a triblock copolymer system from a disordered initial configuration to a hexagonal phase is examined using the algorithm. {\textcopyright} 2009 Elsevier B.V. All rights reserved.",

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AU - Dutton, Helen

AU - Siperstein, Flor R.

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N2 - We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite (macroscale) and finite (microscale) principle moments. Equilibration of a triblock copolymer system from a disordered initial configuration to a hexagonal phase is examined using the algorithm. © 2009 Elsevier B.V. All rights reserved.

AB - We present an algorithm (CaSPA) which accounts for the effects of periodic boundary conditions in the calculation of size of percolating aggregated clusters. The algorithm calculates the gyration tensor, allowing for a mixture of infinite (macroscale) and finite (microscale) principle moments. Equilibration of a triblock copolymer system from a disordered initial configuration to a hexagonal phase is examined using the algorithm. © 2009 Elsevier B.V. All rights reserved.

KW - Aggregation

KW - Periodic boundary conditions

KW - Triblock copolymer

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DO - 10.1016/j.cpc.2009.04.002

M3 - Article

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SP - 1503

EP - 1510

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 9

ER -

CaSPA - an algorithm for calculation of the size of percolating aggregates

Abstract

Keywords

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