DOI: 10.1063/1.475207. Grand canonical Brownian dynamics simulation of colloidal adsorption

Grand canonical Brownian dynamics simulation of colloidal adsorption

10.1063/1.475207

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A dynamic simulation of colloidal adsorption has been developed to probe the effects of colloidal interactions on the kinetics and extent of adsorption. The simulation accounts for diffusion by Brownian dynamics to a homogeneous planar adsorption surface from a region of constant chemical potential. A grand canonical Monte Carlo routine is used periodically to re-equilibrate this region. Particle motion in the plane of the surface is subject to either unrestricted diffusion or zero diffusion. Deryaguin-Landau-Verwey-Overbeek pair potentials are used to characterize both particle–particle and particle–surface interactions. The pair potential parameters were chosen to mimic (separately) polystyrene latex microspheres and small globular proteins, two classes of charged colloidal particles for which experimental adsorption data exist. The simulation qualitatively captures the variation in adsorptive capacity with ionic strength distinct to each system: fractional coverage increases for polystyrene latex adsorption but decreases for protein adsorption with increasing salt concentration. In the former, strong lateral repulsion between adsorbed particles appears to govern the extent of adsorption, whereas in the latter, the extent of adsorption is more strongly affected by the screening of the weak attraction between the particle and the surface. Excellent quantitative predictions for polystyrene latex adsorption with and without surface diffusion are obtained without adjustable parameters.

Bibliography

Oberholzer, M. R., Wagner, N. J., & Lenhoff, A. M. (1997). Grand canonical Brownian dynamics simulation of colloidal adsorption. The Journal of Chemical Physics, 107(21), 9157â9167.

Authors 3

Matthew R. Oberholzer (first)
Norman J. Wagner (additional)
Abraham M. Lenhoff (additional)

References 47 Referenced 102

{'key': '2024021100012384300_r1'}
{'key': '2024021100012384300_r2'}
10.1016/0927-7765(94)80066-9 / Colloids Surf. B (1994)
{'key': '2024021100012384300_r4'}
{'key': '2024021100012384300_r5'}
10.1016/0022-5193(80)90358-6 / J. Theor. Biol. (1980)
10.1016/0021-9797(80)90502-0 / J. Colloid Interface Sci. (1980)
10.1063/1.459318 / J. Chem. Phys. (1990)
10.1002/aic.690390807 / AIChE. J. (1993)
10.1063/1.468046 / J. Chem. Phys. (1994)
10.1016/0021-9797(91)90006-T / J. Colloid Interface Sci. (1991)
10.1016/0021-9797(92)90392-Y / J. Colloid Interface Sci. (1992)
10.1103/PhysRevE.51.6286 / Phys. Rev. E (1995)
10.1016/0021-9797(90)90329-M / J. Colloid Interface Sci. (1990)
10.1021/la00003a023 / Langmuir (1995)
10.1006/jcis.1996.0253 / J. Colloid Interface Sci. (1996)
{'key': '2024021100012384300_r17'}
10.1073/pnas.91.8.3004 / Proc. Natl. Acad. Sci. USA (1994)
10.1142/S0217984993000217 / Mod. Phys. Lett. B (1993)
10.1063/1.436761 / J. Chem. Phys. (1978)
10.1039/cs9851400421 / Chem. Soc. Rev. (1985)
10.1016/0927-7757(93)80069-Q / Colloids Surf., A (1993)
{'key': '2024021100012384300_r23', 'first-page': '216', 'volume': '7', 'year': '1969', 'journal-title': 'High Temp.'} / High Temp. (1969)
{'key': '2024021100012384300_r24'}
10.1021/la950384k / Langmuir (1996)
10.1006/jcis.1997.4776 / J. Colloid Interface Sci. (1997)
10.1016/S0031-8914(37)80203-7 / Physica (Amsterdam) (1937)
{'key': '2024021100012384300_r28'}
10.1016/S0006-3495(96)79641-8 / Biophys. J. (1996)
10.1016/0167-4838(87)90129-4 / Biochim. Biophys. Acta (1987)
10.1016/0009-2509(61)80035-3 / Chem. Eng. Sci. (1961)
{'key': '2024021100012384300_r32'}
10.1021/bi00761a029 / Biochemistry (1972)
10.1039/f19787400975 / J. Chem. Soc. Faraday Trans. (1978)
{'key': '2024021100012384300_r35'}
10.1063/1.459036 / J. Chem. Phys. (1990)
10.1063/1.460007 / J. Chem. Phys. (1991)
10.1063/1.461804 / J. Chem. Phys. (1991)
10.1063/1.463390 / J. Chem. Phys. (1992)
10.1103/PhysRevA.24.504 / Phys. Rev. A (1981)
10.1103/PhysRevLett.66.1603 / Phys. Rev. Lett. (1991)
{'key': '2024021100012384300_r42', 'first-page': '10105', 'volume': '4', 'year': '1992', 'journal-title': 'J. Phys. : Condens. Matter'} / J. Phys. : Condens. Matter (1992)
{'key': '2024021100012384300_r43'}
10.1080/00268979100102841 / Mol. Phys. (1991)
10.1016/0166-6622(90)80127-P / Colloids Surface (1990)
10.1016/0021-9797(92)90184-N / J. Colloid Interface Sci. (1992)
10.1007/3-540-16422-7_6 / Adv. Polym. Sci. (1986)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:25 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:01 p.m.)
Indexed	4 months, 2 weeks ago (April 6, 2025, 10:49 a.m.)
Issued	27 years, 8 months ago (Dec. 1, 1997)
Published	27 years, 8 months ago (Dec. 1, 1997)
Published Print	27 years, 8 months ago (Dec. 1, 1997)

Funders 0

None

BibTeX

@article{Oberholzer_1997, title={Grand canonical Brownian dynamics simulation of colloidal adsorption}, volume={107}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.475207}, DOI={10.1063/1.475207}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Oberholzer, Matthew R. and Wagner, Norman J. and Lenhoff, Abraham M.}, year={1997}, month=dec, pages={9157–9167} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        4,
        6
      ]
    ],
    "date-time": "2025-04-06T14:49:12Z",
    "timestamp": 1743950952364
  },
  "reference-count": 47,
  "publisher": "AIP Publishing",
  "issue": "21",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1997,
        12,
        1
      ]
    ]
  },
  "abstract": "<jats:p>A dynamic simulation of colloidal adsorption has been developed to probe the effects of colloidal interactions on the kinetics and extent of adsorption. The simulation accounts for diffusion by Brownian dynamics to a homogeneous planar adsorption surface from a region of constant chemical potential. A grand canonical Monte Carlo routine is used periodically to re-equilibrate this region. Particle motion in the plane of the surface is subject to either unrestricted diffusion or zero diffusion. Deryaguin-Landau-Verwey-Overbeek pair potentials are used to characterize both particle\u2013particle and particle\u2013surface interactions. The pair potential parameters were chosen to mimic (separately) polystyrene latex microspheres and small globular proteins, two classes of charged colloidal particles for which experimental adsorption data exist. The simulation qualitatively captures the variation in adsorptive capacity with ionic strength distinct to each system: fractional coverage increases for polystyrene latex adsorption but decreases for protein adsorption with increasing salt concentration. In the former, strong lateral repulsion between adsorbed particles appears to govern the extent of adsorption, whereas in the latter, the extent of adsorption is more strongly affected by the screening of the weak attraction between the particle and the surface. Excellent quantitative predictions for polystyrene latex adsorption with and without surface diffusion are obtained without adjustable parameters.</jats:p>",
  "DOI": "10.1063/1.475207",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:25:09Z",
    "timestamp": 1027686309000
  },
  "page": "9157-9167",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 102,
  "title": "Grand canonical Brownian dynamics simulation of colloidal adsorption",
  "prefix": "10.1063",
  "volume": "107",
  "author": [
    {
      "given": "Matthew R.",
      "family": "Oberholzer",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716"
        }
      ]
    },
    {
      "given": "Norman J.",
      "family": "Wagner",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716"
        }
      ]
    },
    {
      "given": "Abraham M.",
      "family": "Lenhoff",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Molecular and Engineering Thermodynamics, Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021100012384300_r1"
    },
    {
      "key": "2024021100012384300_r2"
    },
    {
      "key": "2024021100012384300_r3",
      "doi-asserted-by": "crossref",
      "first-page": "517",
      "DOI": "10.1016/0927-7765(94)80066-9",
      "volume": "2",
      "year": "1994",
      "journal-title": "Colloids Surf. B"
    },
    {
      "key": "2024021100012384300_r4"
    },
    {
      "key": "2024021100012384300_r5"
    },
    {
      "key": "2024021100012384300_r6",
      "doi-asserted-by": "crossref",
      "first-page": "237",
      "DOI": "10.1016/0022-5193(80)90358-6",
      "volume": "87",
      "year": "1980",
      "journal-title": "J. Theor. Biol."
    },
    {
      "key": "2024021100012384300_r7",
      "doi-asserted-by": "crossref",
      "first-page": "144",
      "DOI": "10.1016/0021-9797(80)90502-0",
      "volume": "78",
      "year": "1980",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r8",
      "doi-asserted-by": "crossref",
      "first-page": "8352",
      "DOI": "10.1063/1.459318",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r9",
      "doi-asserted-by": "crossref",
      "first-page": "1322",
      "DOI": "10.1002/aic.690390807",
      "volume": "39",
      "year": "1993",
      "journal-title": "AIChE. J."
    },
    {
      "key": "2024021100012384300_r10",
      "doi-asserted-by": "crossref",
      "first-page": "9164",
      "DOI": "10.1063/1.468046",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r11",
      "doi-asserted-by": "crossref",
      "first-page": "63",
      "DOI": "10.1016/0021-9797(91)90006-T",
      "volume": "146",
      "year": "1991",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r12",
      "doi-asserted-by": "crossref",
      "first-page": "68",
      "DOI": "10.1016/0021-9797(92)90392-Y",
      "volume": "149",
      "year": "1992",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r13",
      "doi-asserted-by": "crossref",
      "first-page": "6286",
      "DOI": "10.1103/PhysRevE.51.6286",
      "volume": "51",
      "year": "1995",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2024021100012384300_r14",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1016/0021-9797(90)90329-M",
      "volume": "140",
      "year": "1990",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r15",
      "doi-asserted-by": "crossref",
      "first-page": "801",
      "DOI": "10.1021/la00003a023",
      "volume": "11",
      "year": "1995",
      "journal-title": "Langmuir"
    },
    {
      "key": "2024021100012384300_r16",
      "doi-asserted-by": "crossref",
      "first-page": "587",
      "DOI": "10.1006/jcis.1996.0253",
      "volume": "179",
      "year": "1996",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r17"
    },
    {
      "key": "2024021100012384300_r18",
      "doi-asserted-by": "crossref",
      "first-page": "3004",
      "DOI": "10.1073/pnas.91.8.3004",
      "volume": "91",
      "year": "1994",
      "journal-title": "Proc. Natl. Acad. Sci. USA"
    },
    {
      "key": "2024021100012384300_r19",
      "doi-asserted-by": "crossref",
      "first-page": "189",
      "DOI": "10.1142/S0217984993000217",
      "volume": "7",
      "year": "1993",
      "journal-title": "Mod. Phys. Lett. B"
    },
    {
      "key": "2024021100012384300_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1352",
      "DOI": "10.1063/1.436761",
      "volume": "69",
      "year": "1978",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r21",
      "doi-asserted-by": "crossref",
      "first-page": "421",
      "DOI": "10.1039/cs9851400421",
      "volume": "14",
      "year": "1985",
      "journal-title": "Chem. Soc. Rev."
    },
    {
      "key": "2024021100012384300_r22",
      "doi-asserted-by": "crossref",
      "first-page": "115",
      "DOI": "10.1016/0927-7757(93)80069-Q",
      "volume": "76",
      "year": "1993",
      "journal-title": "Colloids Surf., A"
    },
    {
      "key": "2024021100012384300_r23",
      "first-page": "216",
      "volume": "7",
      "year": "1969",
      "journal-title": "High Temp."
    },
    {
      "key": "2024021100012384300_r24"
    },
    {
      "key": "2024021100012384300_r25",
      "doi-asserted-by": "crossref",
      "first-page": "1453",
      "DOI": "10.1021/la950384k",
      "volume": "12",
      "year": "1996",
      "journal-title": "Langmuir"
    },
    {
      "key": "2024021100012384300_r26",
      "doi-asserted-by": "crossref",
      "first-page": "508",
      "DOI": "10.1006/jcis.1997.4776",
      "volume": "188",
      "year": "1997",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r27",
      "doi-asserted-by": "crossref",
      "first-page": "1058",
      "DOI": "10.1016/S0031-8914(37)80203-7",
      "volume": "4",
      "year": "1937",
      "journal-title": "Physica (Amsterdam)"
    },
    {
      "key": "2024021100012384300_r28"
    },
    {
      "key": "2024021100012384300_r29",
      "doi-asserted-by": "crossref",
      "first-page": "977",
      "DOI": "10.1016/S0006-3495(96)79641-8",
      "volume": "70",
      "year": "1996",
      "journal-title": "Biophys. J."
    },
    {
      "key": "2024021100012384300_r30",
      "doi-asserted-by": "crossref",
      "first-page": "101",
      "DOI": "10.1016/0167-4838(87)90129-4",
      "volume": "915",
      "year": "1987",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "2024021100012384300_r31",
      "doi-asserted-by": "crossref",
      "first-page": "242",
      "DOI": "10.1016/0009-2509(61)80035-3",
      "volume": "16",
      "year": "1961",
      "journal-title": "Chem. Eng. Sci."
    },
    {
      "key": "2024021100012384300_r32"
    },
    {
      "key": "2024021100012384300_r33",
      "doi-asserted-by": "crossref",
      "first-page": "2192",
      "DOI": "10.1021/bi00761a029",
      "volume": "11",
      "year": "1972",
      "journal-title": "Biochemistry"
    },
    {
      "key": "2024021100012384300_r34",
      "doi-asserted-by": "crossref",
      "first-page": "975",
      "DOI": "10.1039/f19787400975",
      "volume": "74",
      "year": "1978",
      "journal-title": "J. Chem. Soc. Faraday Trans."
    },
    {
      "key": "2024021100012384300_r35"
    },
    {
      "key": "2024021100012384300_r36",
      "doi-asserted-by": "crossref",
      "first-page": "2109",
      "DOI": "10.1063/1.459036",
      "volume": "93",
      "year": "1990",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r37",
      "doi-asserted-by": "crossref",
      "first-page": "1480",
      "DOI": "10.1063/1.460007",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r38",
      "doi-asserted-by": "crossref",
      "first-page": "2006",
      "DOI": "10.1063/1.461804",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r39",
      "doi-asserted-by": "crossref",
      "first-page": "8712",
      "DOI": "10.1063/1.463390",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100012384300_r40",
      "doi-asserted-by": "crossref",
      "first-page": "504",
      "DOI": "10.1103/PhysRevA.24.504",
      "volume": "24",
      "year": "1981",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021100012384300_r41",
      "doi-asserted-by": "crossref",
      "first-page": "1603",
      "DOI": "10.1103/PhysRevLett.66.1603",
      "volume": "66",
      "year": "1991",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021100012384300_r42",
      "first-page": "10105",
      "volume": "4",
      "year": "1992",
      "journal-title": "J. Phys. : Condens. Matter"
    },
    {
      "key": "2024021100012384300_r43"
    },
    {
      "key": "2024021100012384300_r44",
      "doi-asserted-by": "crossref",
      "first-page": "1115",
      "DOI": "10.1080/00268979100102841",
      "volume": "74",
      "year": "1991",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021100012384300_r45",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0166-6622(90)80127-P",
      "volume": "51",
      "year": "1990",
      "journal-title": "Colloids Surface"
    },
    {
      "key": "2024021100012384300_r46",
      "doi-asserted-by": "crossref",
      "first-page": "469",
      "DOI": "10.1016/0021-9797(92)90184-N",
      "volume": "148",
      "year": "1992",
      "journal-title": "J. Colloid Interface Sci."
    },
    {
      "key": "2024021100012384300_r47",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/3-540-16422-7_6",
      "volume": "79",
      "year": "1986",
      "journal-title": "Adv. Polym. Sci."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/107/21/9157/19047936/9157_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/107/21/9157/19047936/9157_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T00:01:44Z",
    "timestamp": 1707609704000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/107/21/9157/478241/Grand-canonical-Brownian-dynamics-simulation-of"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1997,
        12,
        1
      ]
    ]
  },
  "references-count": 47,
  "journal-issue": {
    "issue": "21",
    "published-print": {
      "date-parts": [
        [
          1997,
          12,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.475207",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1997,
        12,
        1
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1997,
        12,
        1
      ]
    ]
  }
}