DOI: 10.1063/1.1829635. Surface solvation for an ion in a water cluster

Surface solvation for an ion in a water cluster

10.1063/1.1829635

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We have used molecular dynamics simulations to study the structural, dynamical, and thermodynamical properties of ions in water clusters. Careful evaluations of the free energy, internal energy, and entropy are used to address controversial or unresolved issues, related to the underlying physical cause of surface solvation, and the basic assumptions that go with it. Our main conclusions are the following. (i) The main cause of surface solvation of a single ion in a water cluster is both water and ion polarization, coupled to the charge and size of the ion. Interestingly, the total energy of the ion increases near the cluster surface, while the total energy of water decreases. Also, our analysis clearly shows that the cause of surface solvation is not the size of the total water dipole (unless this is too small). (ii) The entropic contribution is the same order of magnitude as the energetic contribution, and therefore cannot be neglected for quantitative results. (iii) A pure energetic analysis can give a qualitative description of the ion position at room temperature. (iv) We have observed surface solvation of a large positive iodinelike ion in a polarizable water cluster, but not in a nonpolarizable water cluster.

Bibliography

Herce, D. H., Perera, L., Darden, T. A., & Sagui, C. (2004). Surface solvation for an ion in a water cluster. The Journal of Chemical Physics, 122(2).

Authors 4

David H. Herce (first)
Lalith Perera (additional)
Thomas A. Darden (additional)
Celeste Sagui (additional)

References 71 Referenced 77

10.1146/annurev.physchem.54.011002.103801 / Annu. Rev. Phys. Chem. (2003)
10.1021/j100244a043 / J. Phys. Chem. (1983)
10.1063/1.449083 / J. Chem. Phys. (1985)
10.1016/0009-2614(88)87272-5 / Chem. Phys. Lett. (1988)
10.1021/ja00199a056 / J. Am. Chem. Soc. (1989)
10.1063/1.461341 / J. Chem. Phys. (1991)
10.1063/1.459796 / J. Chem. Phys. (1991)
{'key': '2023070201153762000_r8', 'first-page': '8442', 'volume': '95', 'year': '1991', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1991)
10.1016/0168-1176(91)80065-U / Int. J. Mass Spectrom. Ion Processes (1991)
10.1103/PhysRevLett.67.1767 / Phys. Rev. Lett. (1991)
10.1063/1.467965 / J. Chem. Phys. (1994)
{'key': '2023070201153762000_r12'}
10.1146/annurev.bb.18.060189.000553 / Annu. Rev. Biophys. Biophys. Chem. (1989)
10.1038/383327a0 / Nature (London) (1996)
10.1126/science.279.5347.74 / Science (1998)
10.1126/science.288.5464.301 / Science (2000)
10.1063/1.460992 / J. Chem. Phys. (1991)
10.1063/1.462332 / J. Chem. Phys. (1992)
10.1063/1.466234 / J. Chem. Phys. (1993)
10.1063/1.466077 / J. Chem. Phys. (1993)
10.1063/1.466096 / J. Chem. Phys. (1993)
10.1021/jp961076d / J. Phys. Chem. (1996)
{'key': '2023070201153762000_r23', 'first-page': '9416', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1063/1.467965 / J. Chem. Phys. (1994)
10.1002/jcc.540040302 / J. Comput. Chem. (1983)
{'key': '2023070201153762000_r26', 'first-page': '536', 'volume': '97', 'year': '1992', 'journal-title': 'Chem. Phys.'} / Chem. Phys. (1992)
10.1063/1.1360200 / J. Chem. Phys. (2001)
10.1063/1.1421366 / J. Chem. Phys. (2002)
10.1016/S0009-2614(96)01322-X / Chem. Phys. Lett. (1997)
10.1021/j100308a038 / J. Phys. Chem. (1987)
{'key': '2023070201153762000_r31'}
{'key': '2023070201153762000_r32'}
{'key': '2023070201153762000_r33', 'first-page': '383', 'volume': '60', 'year': '1962', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1962)
10.1063/1.474550 / J. Chem. Phys. (1997)
10.1063/1.465441 / J. Chem. Phys. (1993)
10.1021/jp020242g / J. Phys. Chem. B (2002)
10.1063/1.1336805 / J. Chem. Phys. (2001)
10.1063/1.481505 / J. Chem. Phys. (2000)
10.1146/annurev.biophys.28.1.155 / Annu. Rev. Biophys. Biomol. Struct. (1999)
10.1002/jcc.10127 / J. Comput. Chem. (2002)
{'key': '2023070201153762000_r41', 'first-page': '5933', 'volume': '107', 'year': '2003', 'journal-title': 'J. Phys. Chem. B'} / J. Phys. Chem. B (2003)
10.1063/1.1630791 / J. Chem. Phys. (2004)
10.1063/1.1644800 / J. Chem. Phys. (2004)
10.1063/1.1324708 / J. Chem. Phys. (2000)
10.1063/1.1352646 / J. Chem. Phys. (2001)
10.1016/0010-4655(95)00041-D / Comput. Phys. Commun. (1995)
{'key': '2023070201153762000_r47'}
10.1063/1.463054 / J. Chem. Phys. (1992)
10.1016/S0010-4655(00)00215-0 / Comput. Phys. Commun. (2001)
10.1002/jcc.540130805 / J. Comput. Chem. (1992)
10.1016/0021-9991(77)90098-5 / J. Comput. Phys. (1977)
10.1063/1.448118 / J. Chem. Phys. (1984)
{'key': '2023070201153762000_r53'}
10.1063/1.1723985 / J. Chem. Phys. (1945)
{'key': '2023070201153762000_r55'}
{'key': '2023070201153762000_r56'}
10.1039/df9572400133 / Discuss. Faraday Soc. (1957)
10.1351/pac200173111721 / Pure Appl. Chem. (2001)
10.1021/jp991671q / J. Phys. Chem. A (1999)
10.1063/1.466450 / J. Chem. Phys. (1994)
10.1006/jmbi.1996.0563 / J. Mol. Biol. (1996)
10.1063/1.472240 / J. Chem. Phys. (1996)
10.1021/jp951011v / J. Phys. Chem. (1996)
10.1063/1.1609191 / J. Chem. Phys. (2003)
10.1021/jp021871t / J. Phys. Chem. B (2002)
10.1063/1.1376165 / J. Chem. Phys. (2001)
10.1126/science.265.5176.1219 / Science (1994)
10.1063/1.445869 / J. Chem. Phys. (1983)
10.1080/00268978500103111 / Mol. Phys. (1985)
10.1063/1.1501122 / J. Chem. Phys. (2002)
10.1063/1.477788 / J. Chem. Phys. (1998)

Dates

Type	When
Created	20 years, 7 months ago (Dec. 26, 2004, 7:01 p.m.)
Deposited	2 years, 1 month ago (July 1, 2023, 9:15 p.m.)
Indexed	3 weeks, 5 days ago (July 30, 2025, 6:44 a.m.)
Issued	20 years, 8 months ago (Dec. 23, 2004)
Published	20 years, 8 months ago (Dec. 23, 2004)
Published Online	20 years, 8 months ago (Dec. 23, 2004)
Published Print	20 years, 7 months ago (Jan. 8, 2005)

Funders 0

None

BibTeX

@article{Herce_2004, title={Surface solvation for an ion in a water cluster}, volume={122}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1829635}, DOI={10.1063/1.1829635}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Herce, David H. and Perera, Lalith and Darden, Thomas A. and Sagui, Celeste}, year={2004}, month=dec }

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      "first-page": "4183",
      "DOI": "10.1063/1.449083",
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      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r4",
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      "first-page": "281",
      "DOI": "10.1016/0009-2614(88)87272-5",
      "volume": "148",
      "year": "1988",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023070201153762000_r5",
      "doi-asserted-by": "crossref",
      "first-page": "6845",
      "DOI": "10.1021/ja00199a056",
      "volume": "111",
      "year": "1989",
      "journal-title": "J. Am. Chem. Soc."
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    {
      "key": "2023070201153762000_r6",
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      "first-page": "7678",
      "DOI": "10.1063/1.461341",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r7",
      "doi-asserted-by": "crossref",
      "first-page": "3268",
      "DOI": "10.1063/1.459796",
      "volume": "94",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r8",
      "first-page": "8442",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070201153762000_r9",
      "doi-asserted-by": "crossref",
      "first-page": "293",
      "DOI": "10.1016/0168-1176(91)80065-U",
      "volume": "107",
      "year": "1991",
      "journal-title": "Int. J. Mass Spectrom. Ion Processes"
    },
    {
      "key": "2023070201153762000_r10",
      "doi-asserted-by": "crossref",
      "first-page": "1767",
      "DOI": "10.1103/PhysRevLett.67.1767",
      "volume": "67",
      "year": "1991",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023070201153762000_r11",
      "doi-asserted-by": "crossref",
      "first-page": "9344",
      "DOI": "10.1063/1.467965",
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      "year": "1994",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "2023070201153762000_r12"
    },
    {
      "key": "2023070201153762000_r13",
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      "year": "1989",
      "journal-title": "Annu. Rev. Biophys. Biophys. Chem."
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    {
      "key": "2023070201153762000_r14",
      "doi-asserted-by": "crossref",
      "first-page": "327",
      "DOI": "10.1038/383327a0",
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    {
      "key": "2023070201153762000_r17",
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      "DOI": "10.1063/1.460992",
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    },
    {
      "key": "2023070201153762000_r18",
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      "first-page": "8288",
      "DOI": "10.1063/1.462332",
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    },
    {
      "key": "2023070201153762000_r19",
      "doi-asserted-by": "crossref",
      "first-page": "4236",
      "DOI": "10.1063/1.466234",
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      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r20",
      "doi-asserted-by": "crossref",
      "first-page": "4233",
      "DOI": "10.1063/1.466077",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "2023070201153762000_r21",
      "doi-asserted-by": "crossref",
      "first-page": "4222",
      "DOI": "10.1063/1.466096",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r22",
      "doi-asserted-by": "crossref",
      "first-page": "11934",
      "DOI": "10.1021/jp961076d",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070201153762000_r23",
      "first-page": "9416",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r24",
      "doi-asserted-by": "crossref",
      "first-page": "9344",
      "DOI": "10.1063/1.467965",
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      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r25",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1002/jcc.540040302",
      "volume": "4",
      "year": "1983",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2023070201153762000_r26",
      "first-page": "536",
      "volume": "97",
      "year": "1992",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2023070201153762000_r27",
      "doi-asserted-by": "crossref",
      "first-page": "7036",
      "DOI": "10.1063/1.1360200",
      "volume": "114",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r28",
      "doi-asserted-by": "crossref",
      "first-page": "196",
      "DOI": "10.1063/1.1421366",
      "volume": "116",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r29",
      "doi-asserted-by": "crossref",
      "first-page": "31",
      "DOI": "10.1016/S0009-2614(96)01322-X",
      "volume": "264",
      "year": "1997",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023070201153762000_r30",
      "doi-asserted-by": "crossref",
      "first-page": "6269",
      "DOI": "10.1021/j100308a038",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070201153762000_r31"
    },
    {
      "key": "2023070201153762000_r32"
    },
    {
      "key": "2023070201153762000_r33",
      "first-page": "383",
      "volume": "60",
      "year": "1962",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023070201153762000_r34",
      "doi-asserted-by": "crossref",
      "first-page": "1981",
      "DOI": "10.1063/1.474550",
      "volume": "107",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r35",
      "doi-asserted-by": "crossref",
      "first-page": "6950",
      "DOI": "10.1063/1.465441",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r36",
      "doi-asserted-by": "crossref",
      "first-page": "6361",
      "DOI": "10.1021/jp020242g",
      "volume": "106",
      "year": "2002",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023070201153762000_r37",
      "doi-asserted-by": "crossref",
      "first-page": "2276",
      "DOI": "10.1063/1.1336805",
      "volume": "114",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r38",
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      "first-page": "8910",
      "DOI": "10.1063/1.481505",
      "volume": "112",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r39",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1146/annurev.biophys.28.1.155",
      "volume": "28",
      "year": "1999",
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    },
    {
      "key": "2023070201153762000_r40",
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      "first-page": "1497",
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      "volume": "23",
      "year": "2002",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2023070201153762000_r41",
      "first-page": "5933",
      "volume": "107",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023070201153762000_r42",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1063/1.1630791",
      "volume": "120",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
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    {
      "key": "2023070201153762000_r43",
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      "first-page": "4530",
      "DOI": "10.1063/1.1644800",
      "volume": "120",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r44",
      "doi-asserted-by": "crossref",
      "first-page": "10913",
      "DOI": "10.1063/1.1324708",
      "volume": "113",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r45",
      "doi-asserted-by": "crossref",
      "first-page": "6578",
      "DOI": "10.1063/1.1352646",
      "volume": "114",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023070201153762000_r46",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/0010-4655(95)00041-D",
      "volume": "91",
      "year": "1995",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "2023070201153762000_r47"
    },
    {
      "key": "2023070201153762000_r48",
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      "DOI": "10.1016/S0010-4655(00)00215-0",
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      "first-page": "952",
      "DOI": "10.1002/jcc.540130805",
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      "first-page": "327",
      "DOI": "10.1016/0021-9991(77)90098-5",
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    },
    {
      "key": "2023070201153762000_r52",
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      "first-page": "3684",
      "DOI": "10.1063/1.448118",
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      "journal-title": "J. Chem. Phys."
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      "key": "2023070201153762000_r53"
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      "key": "2023070201153762000_r54",
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      "DOI": "10.1063/1.1723985",
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    {
      "key": "2023070201153762000_r55"
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    {
      "key": "2023070201153762000_r56"
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      "DOI": "10.1039/df9572400133",
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      "journal-title": "Discuss. Faraday Soc."
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      "first-page": "1721",
      "DOI": "10.1351/pac200173111721",
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      "DOI": "10.1021/jp991671q",
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      "DOI": "10.1063/1.466450",
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      "key": "2023070201153762000_r61",
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      "DOI": "10.1006/jmbi.1996.0563",
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      "first-page": "7621",
      "DOI": "10.1063/1.1609191",
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