DOI: 10.1063/1.1308517. Simulations of the nucleation of AgBr from solution

Simulations of the nucleation of AgBr from solution

10.1063/1.1308517

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We use molecular dynamics to study the nucleation of AgBr in water. After first testing our Born–Mayer–Huggins potentials for Ag+ and Br− by looking at bulk AgBr and at AgBr clusters in vacuo, we consider small numbers of Ag+ and Br− ions immersed in water. The system shows the expected qualitative features of nucleation form solution, including a critical cluster size that decreases with increasing concentration. However, we find that for cluster sizes at least as large as Ag18Br18, the most stable cluster is disordered. This is in stark contrast to clusters in vacuo where clusters as small as Ag4Br4 from ordered fragments of the lattice. These results lend some support to the conjecture that nucleation of crystals from solution is a two-stage process with the first stage consisting of the formation of disordered clusters of solute and the second stage involving the nucleation of a crystal from this solute “melt.”

Bibliography

Shore, J. D., Perchak, D., & Shnidman, Y. (2000). Simulations of the nucleation of AgBr from solution. The Journal of Chemical Physics, 113(15), 6276â6284.

Authors 3

Joel D. Shore (first)
Dennis Perchak (additional)
Yitzhak Shnidman (additional)

References 55 Referenced 59

{'key': '2023070815150442000_r1', 'first-page': '2289', 'volume': '46', 'year': '1991', 'journal-title': 'Chem. Eng. Sci.'} / Chem. Eng. Sci. (1991)
{'key': '2023070815150442000_r1a'}
{'key': '2023070815150442000_r1b'}
{'key': '2023070815150442000_r1c'}
{'key': '2023070815150442000_r2'}
{'key': '2023070815150442000_r3', 'first-page': '281', 'volume': '14', 'year': '1978', 'journal-title': 'Adv. Heat Transfer'} / Adv. Heat Transfer (1978)
{'key': '2023070815150442000_r3a'}
{'key': '2023070815150442000_r3b'}
10.1146/annurev.pc.46.100195.002421 / Annu. Rev. Phys. Chem. (1995)
10.1021/ar9702278 / Acc. Chem. Res. (1998)
10.1021/ja972750n / J. Am. Chem. Soc. (1998)
10.1126/science.277.5334.1975 / Science (1997)
{'key': '2023070815150442000_r5a'}
10.1063/1.476554 / J. Chem. Phys. (1998)
10.1016/S0898-8838(08)60263-9 / Adv. Inorg. Chem. (1992)
{'key': '2023070815150442000_r6a'}
{'key': '2023070815150442000_r7'}
10.1103/PhysRevLett.77.3847 / Phys. Rev. Lett. (1996)
10.1103/PhysRevLett.77.3475 / Phys. Rev. Lett. (1996)
{'key': '2023070815150442000_r7c'}
{'key': '2023070815150442000_r8'}
10.1016/0022-3093(94)90244-5 / J. Non-Cryst. Solids (1994)
{'key': '2023070815150442000_r10'}
{'key': '2023070815150442000_r10a', 'first-page': '309', 'volume': '126', 'year': '2000', 'journal-title': 'Comput. Phys. Commun.'} / Comput. Phys. Commun. (2000)
{'key': '2023070815150442000_r11'}
{'key': '2023070815150442000_r11a'}
{'key': '2023070815150442000_r11b'}
{'key': '2023070815150442000_r12'}
{'key': '2023070815150442000_r12a'}
{'key': '2023070815150442000_r13'}
10.1016/0021-9991(76)90059-0 / J. Comput. Phys. (1976)
10.1016/0378-4363(85)90158-5 / Physica B (1985)
{'key': '2023070815150442000_r16', 'first-page': '430', 'volume': '13', 'year': '1975', 'journal-title': 'J. Comput. Phys.'} / J. Comput. Phys. (1975)
{'key': '2023070815150442000_r16a'}
10.1063/1.328693 / J. Appl. Phys. (1981)
10.1080/00268978300102851 / Mol. Phys. (1983)
{'key': '2023070815150442000_r19'}
{'key': '2023070815150442000_r20', 'first-page': '481', 'volume': '55', 'year': '1987', 'journal-title': 'Philos. Mag. A'} / Philos. Mag. A (1987)
{'key': '2023070815150442000_r21'}
{'key': '2023070815150442000_r22', 'first-page': '2322', 'volume': '36', 'year': '1969', 'journal-title': 'Bull. Soc. Chim. Fr.'} / Bull. Soc. Chim. Fr. (1969)
{'key': '2023070815150442000_r22a'}
10.1016/0022-3697(89)90058-9 / J. Phys. Chem. Solids (1989)
10.1016/0370-1573(83)90024-8 / Phys. Rep. (1983)
10.1063/1.460534 / J. Chem. Phys. (1991)
10.1063/1.462489 / J. Chem. Phys. (1992)
10.1063/1.462983 / J. Chem. Phys. (1992)
10.1002/bbpc.19940980106 / Ber. Bunsenges. Phys. Chem. (1994)
10.1002/bbpc.19920960943 / Ber. Bunsenges. Phys. Chem. (1992)
{'key': '2023070815150442000_r25'}
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1021/jp961076d / J. Phys. Chem. (1996)
10.1016/0378-4363(85)90153-6 / Physica B (1985)
{'key': '2023070815150442000_r29'}
{'key': '2023070815150442000_r30'}
10.1063/1.480245 / J. Chem. Phys. (1999)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:41 a.m.)
Deposited	2 years, 1 month ago (July 8, 2023, 11:24 a.m.)
Indexed	5 months, 1 week ago (March 19, 2025, 9:55 a.m.)
Issued	24 years, 10 months ago (Oct. 15, 2000)
Published	24 years, 10 months ago (Oct. 15, 2000)
Published Print	24 years, 10 months ago (Oct. 15, 2000)

Funders 0

None

BibTeX

@article{Shore_2000, title={Simulations of the nucleation of AgBr from solution}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1308517}, DOI={10.1063/1.1308517}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Shore, Joel D. and Perchak, Dennis and Shnidman, Yitzhak}, year={2000}, month=oct, pages={6276–6284} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        3,
        19
      ]
    ],
    "date-time": "2025-03-19T13:55:43Z",
    "timestamp": 1742392543351
  },
  "reference-count": 55,
  "publisher": "AIP Publishing",
  "issue": "15",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2000,
        10,
        15
      ]
    ]
  },
  "abstract": "<jats:p>We use molecular dynamics to study the nucleation of AgBr in water. After first testing our Born\u2013Mayer\u2013Huggins potentials for Ag+ and Br\u2212 by looking at bulk AgBr and at AgBr clusters in vacuo, we consider small numbers of Ag+ and Br\u2212 ions immersed in water. The system shows the expected qualitative features of nucleation form solution, including a critical cluster size that decreases with increasing concentration. However, we find that for cluster sizes at least as large as Ag18Br18, the most stable cluster is disordered. This is in stark contrast to clusters in vacuo where clusters as small as Ag4Br4 from ordered fragments of the lattice. These results lend some support to the conjecture that nucleation of crystals from solution is a two-stage process with the first stage consisting of the formation of disordered clusters of solute and the second stage involving the nucleation of a crystal from this solute \u201cmelt.\u201d</jats:p>",
  "DOI": "10.1063/1.1308517",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:41:43Z",
    "timestamp": 1027687303000
  },
  "page": "6276-6284",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 59,
  "title": "Simulations of the nucleation of AgBr from solution",
  "prefix": "10.1063",
  "volume": "113",
  "author": [
    {
      "given": "Joel D.",
      "family": "Shore",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Imaging Materials and Media, R&D, Eastman Kodak Company, Rochester, New York\u200914650-2216"
        }
      ]
    },
    {
      "given": "Dennis",
      "family": "Perchak",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Imaging Materials and Media, R&D, Eastman Kodak Company, Rochester, New York\u200914650-2216"
        }
      ]
    },
    {
      "given": "Yitzhak",
      "family": "Shnidman",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Chemistry, and Materials Science, Polytechnic University, Brooklyn, New York\u200911201"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2023070815150442000_r1",
      "first-page": "2289",
      "volume": "46",
      "year": "1991",
      "journal-title": "Chem. Eng. Sci."
    },
    {
      "key": "2023070815150442000_r1a"
    },
    {
      "key": "2023070815150442000_r1b"
    },
    {
      "key": "2023070815150442000_r1c"
    },
    {
      "key": "2023070815150442000_r2"
    },
    {
      "key": "2023070815150442000_r3",
      "first-page": "281",
      "volume": "14",
      "year": "1978",
      "journal-title": "Adv. Heat Transfer"
    },
    {
      "key": "2023070815150442000_r3a"
    },
    {
      "key": "2023070815150442000_r3b"
    },
    {
      "key": "2023070815150442000_r3c",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1146/annurev.pc.46.100195.002421",
      "volume": "46",
      "year": "1995",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2023070815150442000_r3d",
      "doi-asserted-by": "crossref",
      "first-page": "91",
      "DOI": "10.1021/ar9702278",
      "volume": "31",
      "year": "1998",
      "journal-title": "Acc. Chem. Res."
    },
    {
      "key": "2023070815150442000_r4",
      "doi-asserted-by": "crossref",
      "first-page": "9600",
      "DOI": "10.1021/ja972750n",
      "volume": "120",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2023070815150442000_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1975",
      "DOI": "10.1126/science.277.5334.1975",
      "volume": "277",
      "year": "1997",
      "journal-title": "Science"
    },
    {
      "key": "2023070815150442000_r5a"
    },
    {
      "key": "2023070815150442000_r5b",
      "doi-asserted-by": "crossref",
      "first-page": "223",
      "DOI": "10.1063/1.476554",
      "volume": "109",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070815150442000_r6",
      "doi-asserted-by": "crossref",
      "first-page": "401",
      "DOI": "10.1016/S0898-8838(08)60263-9",
      "volume": "39",
      "year": "1992",
      "journal-title": "Adv. Inorg. Chem."
    },
    {
      "key": "2023070815150442000_r6a"
    },
    {
      "key": "2023070815150442000_r7"
    },
    {
      "key": "2023070815150442000_r7a",
      "doi-asserted-by": "crossref",
      "first-page": "3847",
      "DOI": "10.1103/PhysRevLett.77.3847",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023070815150442000_r7b",
      "doi-asserted-by": "crossref",
      "first-page": "3475",
      "DOI": "10.1103/PhysRevLett.77.3475",
      "volume": "77",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023070815150442000_r7c"
    },
    {
      "key": "2023070815150442000_r8"
    },
    {
      "key": "2023070815150442000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "211",
      "DOI": "10.1016/0022-3093(94)90244-5",
      "volume": "167",
      "year": "1994",
      "journal-title": "J. Non-Cryst. Solids"
    },
    {
      "key": "2023070815150442000_r10"
    },
    {
      "key": "2023070815150442000_r10a",
      "first-page": "309",
      "volume": "126",
      "year": "2000",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "2023070815150442000_r11"
    },
    {
      "key": "2023070815150442000_r11a"
    },
    {
      "key": "2023070815150442000_r11b"
    },
    {
      "key": "2023070815150442000_r12"
    },
    {
      "key": "2023070815150442000_r12a"
    },
    {
      "key": "2023070815150442000_r13"
    },
    {
      "key": "2023070815150442000_r14",
      "doi-asserted-by": "crossref",
      "first-page": "130",
      "DOI": "10.1016/0021-9991(76)90059-0",
      "volume": "20",
      "year": "1976",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "2023070815150442000_r15",
      "doi-asserted-by": "crossref",
      "first-page": "256",
      "DOI": "10.1016/0378-4363(85)90158-5",
      "volume": "131",
      "year": "1985",
      "journal-title": "Physica B"
    },
    {
      "key": "2023070815150442000_r16",
      "first-page": "430",
      "volume": "13",
      "year": "1975",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "2023070815150442000_r16a"
    },
    {
      "key": "2023070815150442000_r17",
      "doi-asserted-by": "crossref",
      "first-page": "7182",
      "DOI": "10.1063/1.328693",
      "volume": "52",
      "year": "1981",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023070815150442000_r18",
      "doi-asserted-by": "crossref",
      "first-page": "1055",
      "DOI": "10.1080/00268978300102851",
      "volume": "50",
      "year": "1983",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023070815150442000_r19"
    },
    {
      "key": "2023070815150442000_r20",
      "first-page": "481",
      "volume": "55",
      "year": "1987",
      "journal-title": "Philos. Mag. A"
    },
    {
      "key": "2023070815150442000_r21"
    },
    {
      "key": "2023070815150442000_r22",
      "first-page": "2322",
      "volume": "36",
      "year": "1969",
      "journal-title": "Bull. Soc. Chim. Fr."
    },
    {
      "key": "2023070815150442000_r22a"
    },
    {
      "key": "2023070815150442000_r23",
      "doi-asserted-by": "crossref",
      "first-page": "791",
      "DOI": "10.1016/0022-3697(89)90058-9",
      "volume": "50",
      "year": "1989",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "2023070815150442000_r24",
      "doi-asserted-by": "crossref",
      "first-page": "167",
      "DOI": "10.1016/0370-1573(83)90024-8",
      "volume": "95",
      "year": "1983",
      "journal-title": "Phys. Rep."
    },
    {
      "key": "2023070815150442000_r24a",
      "doi-asserted-by": "crossref",
      "first-page": "4980",
      "DOI": "10.1063/1.460534",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070815150442000_r24b",
      "doi-asserted-by": "crossref",
      "first-page": "517",
      "DOI": "10.1063/1.462489",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070815150442000_r24c",
      "doi-asserted-by": "crossref",
      "first-page": "3487",
      "DOI": "10.1063/1.462983",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070815150442000_r24d",
      "doi-asserted-by": "crossref",
      "first-page": "34",
      "DOI": "10.1002/bbpc.19940980106",
      "volume": "98",
      "year": "1994",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2023070815150442000_r24e",
      "doi-asserted-by": "crossref",
      "first-page": "1287",
      "DOI": "10.1002/bbpc.19920960943",
      "volume": "96",
      "year": "1992",
      "journal-title": "Ber. Bunsenges. Phys. Chem."
    },
    {
      "key": "2023070815150442000_r25"
    },
    {
      "key": "2023070815150442000_r26",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070815150442000_r27",
      "doi-asserted-by": "crossref",
      "first-page": "11934",
      "DOI": "10.1021/jp961076d",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070815150442000_r28",
      "doi-asserted-by": "crossref",
      "first-page": "196",
      "DOI": "10.1016/0378-4363(85)90153-6",
      "volume": "131",
      "year": "1985",
      "journal-title": "Physica B"
    },
    {
      "key": "2023070815150442000_r29"
    },
    {
      "key": "2023070815150442000_r30"
    },
    {
      "key": "2023070815150442000_r31",
      "doi-asserted-by": "crossref",
      "first-page": "9025",
      "DOI": "10.1063/1.480245",
      "volume": "111",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/113/15/6276/10826339/6276_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/113/15/6276/10826339/6276_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        7,
        8
      ]
    ],
    "date-time": "2023-07-08T15:24:01Z",
    "timestamp": 1688829841000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/113/15/6276/453129/Simulations-of-the-nucleation-of-AgBr-from"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2000,
        10,
        15
      ]
    ]
  },
  "references-count": 55,
  "journal-issue": {
    "issue": "15",
    "published-print": {
      "date-parts": [
        [
          2000,
          10,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1308517",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2000,
        10,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2000,
        10,
        15
      ]
    ]
  }
}