Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

Georgios C. Boulougouris, Ioannis Economou, Doros N. Theodorou

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.

Original languageEnglish
Pages (from-to)8231-8237
Number of pages7
JournalJournal of Chemical Physics
Volume115
Issue number17
DOIs
Publication statusPublished - 1 Nov 2001
Externally publishedYes

Fingerprint

deletion
Ethane
Chemical potential
tangents
Dimers
ethane
insertion
dimers
Molecules
molecules
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Calculation of the chemical potential of chain molecules using the staged particle deletion scheme. / Boulougouris, Georgios C.; Economou, Ioannis; Theodorou, Doros N.

In: Journal of Chemical Physics, Vol. 115, No. 17, 01.11.2001, p. 8231-8237.

Research output: Contribution to journalArticle

Boulougouris, Georgios C. ; Economou, Ioannis ; Theodorou, Doros N. / Calculation of the chemical potential of chain molecules using the staged particle deletion scheme. In: Journal of Chemical Physics. 2001 ; Vol. 115, No. 17. pp. 8231-8237.
@article{cc3059ebfba2403c982d12117f0e77c8,
title = "Calculation of the chemical potential of chain molecules using the staged particle deletion scheme",
abstract = "The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.",
author = "Boulougouris, {Georgios C.} and Ioannis Economou and Theodorou, {Doros N.}",
year = "2001",
month = "11",
day = "1",
doi = "10.1063/1.1405849",
language = "English",
volume = "115",
pages = "8231--8237",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "17",

}

TY - JOUR

T1 - Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

AU - Boulougouris, Georgios C.

AU - Economou, Ioannis

AU - Theodorou, Doros N.

PY - 2001/11/1

Y1 - 2001/11/1

N2 - The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.

AB - The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.

UR - http://www.scopus.com/inward/record.url?scp=0035504337&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035504337&partnerID=8YFLogxK

U2 - 10.1063/1.1405849

DO - 10.1063/1.1405849

M3 - Article

AN - SCOPUS:0035504337

VL - 115

SP - 8231

EP - 8237

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

ER -