DOI: 10.1063/1.1501120. The structure of frozen phases in slit nanopores: A grand canonical Monte Carlo study

The structure of frozen phases in slit nanopores: A grand canonical Monte Carlo study

10.1063/1.1501120

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Freezing of soft spheres in slit nanopores is investigated using Grand canonical Monte Carlo simulations. The pores are in equilibrium with a liquid located close to the liquid–solid coexistence region in the bulk Lennard-Jones phase diagram. In addition to layering, the confined fluid is found to possess in-plane order, leading to the formation of frozen phases which give rise to a sequence of solid–solid transformations as the pore width is varied. Transformations between n layered triangular to n+1 layered square lattices and between n layered square to triangular lattices, are observed for n=1, 2, 3, and 4. The transition from triangular to square lattices occurs via an intermediate buckled phase which is characterized by increased out-of-plane motion, while maintaining in-plane triangular order. Buckling was found to decrease with increasing number of layers. The transition between square to triangular lattices at a fixed number of layers is accompanied by a lowering of the solvation force, resulting in a doublet in the solvation force maxima. Influence of fluid–wall interactions on the nature of the frozen phases are studied by comparing the structures formed with a 10-4-3 and 10-4 fluid–wall potential. The solid structures are classified based on their closest 3D counterparts.

Bibliography

Ayappa, K. G., & Ghatak, C. (2002). The structure of frozen phases in slit nanopores: A grand canonical Monte Carlo study. The Journal of Chemical Physics, 117(11), 5373â5383.

Authors 2

K. G. Ayappa (first)
Chandana Ghatak (additional)

References 50 Referenced 61

{'key': '2024021016580107000_r1'}
10.1063/1.476114 / J. Chem. Phys. (1998)
10.1063/1.459067 / J. Chem. Phys. (1990)
10.1103/PhysRevLett.77.2261 / Phys. Rev. Lett. (1996)
10.1063/1.1380207 / J. Chem. Phys. (2001)
10.1126/science.1058573 / Science (2001)
10.1063/1.439489 / J. Chem. Phys. (1980)
10.1063/1.453665 / J. Chem. Phys. (1987)
10.1021/jp970365e / J. Phys. Chem. B (1997)
{'key': '2024021016580107000_r10'}
10.1038/330461a0 / Nature (London) (1987)
10.1103/PhysRevA.41.6830 / Phys. Rev. A (1990)
10.1063/1.462724 / J. Chem. Phys. (1992)
10.1007/BF00127096 / Adsorption (1996)
10.1063/1.473415 / J. Chem. Phys. (1997)
10.1103/PhysRevE.64.051507 / Phys. Rev. E (2001)
10.1080/08927029608024109 / Mol. Simul. (1996)
10.1088/0034-4885/62/12/201 / Rep. Prog. Phys. (1999)
10.1063/1.480261 / J. Chem. Phys. (1999)
10.1063/1.481745 / J. Chem. Phys. (2000)
10.1080/00268979909482954 / Mol. Phys. (1999)
10.1063/1.478372 / J. Chem. Phys. (1999)
10.1038/35046035 / Nature (London) (2000)
10.1103/PhysRevE.60.5833 / Phys. Rev. E (1999)
10.1021/la001348a / Langmuir (2001)
10.1103/PhysRevLett.81.1019 / Phys. Rev. Lett. (1998)
10.1063/1.1358862 / J. Chem. Phys. (2001)
10.1103/PhysRevB.63.104202 / Phys. Rev. B (2001)
10.1103/PhysRevLett.50.900 / Phys. Rev. Lett. (1983)
10.1103/PhysRevA.34.562 / Phys. Rev. A (1986)
10.1103/PhysRevB.42.688 / Phys. Rev. B (1990)
10.1021/la00001a022 / Langmuir (1995)
10.1103/PhysRevLett.76.4552 / Phys. Rev. Lett. (1996)
10.1103/PhysRevE.55.7228 / Phys. Rev. E (1997)
10.1103/PhysRevE.61.660 / Phys. Rev. E (2000)
10.1103/RevModPhys.60.161 / Rev. Mod. Phys. (1988)
{'key': '2024021016580107000_r37', 'first-page': '637', 'volume': '55', 'year': '1996', 'journal-title': 'Phys. Rev. E'} / Phys. Rev. E (1996)
10.1103/PhysRevLett.79.2348 / Phys. Rev. Lett. (1997)
10.1080/01418618408244211 / Philos. Mag. A (1984)
{'key': '2024021016580107000_r40'}
10.1080/00268979500100921 / Mol. Phys. (1995)
10.1080/00268979200102111 / Mol. Phys. (1992)
10.1063/1.441205 / J. Chem. Phys. (1981)
10.1080/00268979300100411 / Mol. Phys. (1993)
{'key': '2024021016580107000_r45'}
10.1016/S0927-7757(01)01148-7 / Colloids Surf. A (2002)
{'key': '2024021016580107000_r47'}
10.1063/1.1426412 / J. Chem. Phys. (2002)
10.1038/35092523 / Nature (London) (2001)
10.1103/PhysRevLett.87.096104 / Phys. Rev. Lett. (2001)

Dates

Type	When
Created	22 years, 11 months ago (Aug. 30, 2002, 1:02 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:46 p.m.)
Indexed	1 month, 2 weeks ago (July 5, 2025, 7:22 a.m.)
Issued	22 years, 11 months ago (Sept. 15, 2002)
Published	22 years, 11 months ago (Sept. 15, 2002)
Published Print	22 years, 11 months ago (Sept. 15, 2002)

Funders 0

None

BibTeX

@article{Ayappa_2002, title={The structure of frozen phases in slit nanopores: A grand canonical Monte Carlo study}, volume={117}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1501120}, DOI={10.1063/1.1501120}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ayappa, K. G. and Ghatak, Chandana}, year={2002}, month=sep, pages={5373–5383} }

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      "DOI": "10.1007/BF00127096",
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      "key": "2024021016580107000_r30",
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      "key": "2024021016580107000_r34",
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      "key": "2024021016580107000_r37",
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  "published-other": {
    "date-parts": [
      [
        2002,
        9,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
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        15
      ]
    ]
  }
}