DOI: 10.1063/1.480884. Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm

Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm

10.1063/1.480884

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Previous applications of density functional (DF) theory required a single chain Monte Carlo simulation to be performed within a self-consistent loop. In the current work, a methodology is developed which permits the simulation to be taken out of the iterative loop. Consequently, the calculation of the self-consistent, medium-induced potential, or field, is decoupled from the simulation. This approach permits different densities, different forms of UM(r), and different wall–polymer interactions to be investigated from a single Monte Carlo simulation. The increase in computational efficiency is immense.

Bibliography

Hooper, J. B., McCoy, J. D., & Curro, J. G. (2000). Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm. The Journal of Chemical Physics, 112(6), 3090â3093.

Authors 3

Justin B. Hooper (first)
John D. McCoy (additional)
John G. Curro (additional)

References 13 Referenced 68

10.1063/1.451510 / J. Chem. Phys. (1986)
{'key': '2024021022265641300_r1a', 'first-page': '59', 'volume': '85', 'year': '1986', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1986)
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10.1063/1.461163 / J. Chem. Phys. (1991)
{'key': '2024021022265641300_r2a'}
10.1063/1.480885 / J. Chem. Phys. (2000)
10.1063/1.461965 / J. Chem. Phys. (1992)
10.1063/1.467566 / J. Chem. Phys. (1994)
{'key': '2024021022265641300_r6', 'first-page': '165', 'volume': '94', 'year': '1996', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1996)
10.1063/1.459787 / J. Chem. Phys. (1991)
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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:19 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 5:27 p.m.)
Indexed	2 months, 4 weeks ago (May 27, 2025, 3:47 a.m.)
Issued	25 years, 6 months ago (Feb. 8, 2000)
Published	25 years, 6 months ago (Feb. 8, 2000)
Published Print	25 years, 6 months ago (Feb. 8, 2000)

Funders 0

None

BibTeX

@article{Hooper_2000, title={Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480884}, DOI={10.1063/1.480884}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Hooper, Justin B. and McCoy, John D. and Curro, John G.}, year={2000}, month=feb, pages={3090–3093} }

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