DOI: 10.1063/1.477903. Structure of concentrated aqueous NaCl solution: A Monte Carlo study

Structure of concentrated aqueous NaCl solution: A Monte Carlo study

10.1063/1.477903

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The structure of aqueous NaCl 1 M solution was studied by Monte Carlo simulation data obtained with 2117 rigid water molecules 40 Na+ and 40 Cl− at 293 K. The structural features were determined from the usual radial distribution functions, angular-radial distribution functions, angular correlations and the mean force potential. The ion hydration structure was obtained as such as the structure of ions associations. The first hydration shell structure is almost not affected by the finite concentration. The second shell is concentration dependent mainly with respect to the tilt angle. The cation hydration is less affected than the anion hydrated shell. Anion–cation, anion–anion and cation–cation pairs were detected. A fraction 0.46 of the cations and 0.32 of the anions are associated in pairs formed by two ions sharing, at least, two water molecules in their solvation shells. The idealized structures of all pairs include two to four water molecules located in such a way that the attractive energies are increased and the repulsive ones decreased. The structure of 1 M NaCl is also determined by recovering the water tetrahedral structure around the solute ions and by the stabilizing influence of water molecules that are shared by the ions. The last conclusion is that about 20% of the water molecules lose some degree of freedom because they solvate directly the solute. Almost all the water molecules are involved to some degree in the ion solvation.

Bibliography

DegrÃ¨ve, L., & da Silva, F. L. B. (1999). Structure of concentrated aqueous NaCl solution: A Monte Carlo study. The Journal of Chemical Physics, 110(6), 3070â3078.

Authors 2

Léo Degrève (first)
Fernando Luı́s B. da Silva (additional)

References 58 Referenced 84

10.1103/PhysRevLett.79.3656 / Phys. Rev. Lett. (1997)
10.1103/PhysRevE.57.2978 / Phys. Rev. E (1998)
10.1080/00268978500101041 / Mol. Phys. (1985)
10.1016/0013-4686(91)85025-3 / Electrochim. Acta (1991)
10.1515/zna-1976-0911 / Z. Naturforsch. A (1976)
{'key': '2024021100582211600_r6', 'first-page': '463', 'volume': '31', 'year': '1976', 'journal-title': 'Z. Naturforsch. A'} / Z. Naturforsch. A (1976)
10.1146/annurev.pc.34.100183.001103 / Annu. Rev. Phys. Chem. (1983)
10.1039/F29888401645 / J. Chem. Soc., Faraday Trans. 2 (1988)
10.1063/1.460821 / J. Chem. Phys. (1991)
{'key': '2024021100582211600_r10', 'first-page': '2823', 'volume': '95', 'year': '1991', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1991)
10.1063/1.460992 / J. Chem. Phys. (1991)
{'key': '2024021100582211600_r12'}
{'key': '2024021100582211600_r13'}
{'key': '2024021100582211600_r14'}
{'key': '2024021100582211600_r15'}
{'key': '2024021100582211600_r16'}
{'key': '2024021100582211600_r17'}
{'key': '2024021100582211600_r18'}
10.1063/1.441096 / J. Chem. Phys. (1981)
10.1080/00268978500103111 / Mol. Phys. (1985)
{'key': '2024021100582211600_r21'}
{'key': '2024021100582211600_r22'}
10.1063/1.1699114 / J. Chem. Phys. (1953)
{'key': '2024021100582211600_r24'}
{'key': '2024021100582211600_r25'}
{'key': '2024021100582211600_r26'}
10.1016/0166-1280(93)85046-2 / J. Mol. Struct.: THEOCHEM (1993)
10.1016/0009-2614(93)87184-5 / Chem. Phys. Lett. (1993)
10.1016/0013-4686(93)80077-D / Electrochim. Acta (1993)
10.1063/1.467672 / J. Chem. Phys. (1994)
10.1016/0166-1280(94)04001-9 / J. Mol. Struct.: THEOCHEM (1995)
{'key': '2024021100582211600_r32', 'first-page': '149', 'volume': '1294', 'year': '1996', 'journal-title': 'Biochim. Biophys. Acta'} / Biochim. Biophys. Acta (1996)
10.1016/0022-0728(95)04521-X / J. Electroanal. Chem. (1996)
10.1063/1.473403 / J. Chem. Phys. (1997)
10.1080/00268979650026550 / Mol. Phys. (1996)
10.1016/0378-4371(95)00418-1 / Physica A (1996)
10.1021/j100009a054 / J. Phys. Chem. (1995)
10.1016/0009-2614(89)87467-6 / Chem. Phys. Lett. (1989)
10.1016/0301-0104(91)87019-R / Chem. Phys. (1991)
10.1063/1.469418 / J. Chem. Phys. (1995)
10.1063/1.470707 / J. Chem. Phys. (1995)
10.1063/1.469273 / J. Chem. Phys. (1995)
{'key': '2024021100582211600_r43', 'first-page': '5689', 'volume': '55', 'year': '1997', 'journal-title': 'Phys. Rev. E'} / Phys. Rev. E (1997)
10.1021/jp961317h / J. Phys. Chem. (1996)
10.1021/j100159a074 / J. Phys. Chem. (1991)
10.1063/1.463903 / J. Chem. Phys. (1992)
{'key': '2024021100582211600_r47'}
10.1063/1.445869 / J. Chem. Phys. (1983)
{'key': '2024021100582211600_r49'}
{'key': '2024021100582211600_r50', 'first-page': '9', 'volume': '7', 'year': '1926', 'journal-title': 'K. Dan. Vidensk. Selsk. Mat. Fys. Medd.'} / K. Dan. Vidensk. Selsk. Mat. Fys. Medd. (1926)
10.1021/ja01552a016 / J. Am. Chem. Soc. (1958)
{'key': '2024021100582211600_r52'}
10.1103/PhysRevB.31.2643 / Phys. Rev. B (1985)
10.1063/1.465441 / J. Chem. Phys. (1993)
10.1063/1.462234 / J. Chem. Phys. (1992)
10.1063/1.466363 / J. Chem. Phys. (1994)
10.1063/1.466076 / J. Chem. Phys. (1993)
{'key': '2024021100582211600_r58'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:58 p.m.)
Indexed	4 weeks, 1 day ago (Aug. 7, 2025, 5:02 p.m.)
Issued	26 years, 6 months ago (Feb. 8, 1999)
Published	26 years, 6 months ago (Feb. 8, 1999)
Published Print	26 years, 6 months ago (Feb. 8, 1999)

Funders 0

None

BibTeX

@article{Degr_ve_1999, title={Structure of concentrated aqueous NaCl solution: A Monte Carlo study}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477903}, DOI={10.1063/1.477903}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Degrève, Léo and da Silva, Fernando Luı́s B.}, year={1999}, month=feb, pages={3070–3078} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        7
      ]
    ],
    "date-time": "2025-08-07T21:02:06Z",
    "timestamp": 1754600526071
  },
  "reference-count": 58,
  "publisher": "AIP Publishing",
  "issue": "6",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1999,
        2,
        8
      ]
    ]
  },
  "abstract": "<jats:p>The structure of aqueous NaCl 1 M solution was studied by Monte Carlo simulation data obtained with 2117 rigid water molecules 40\u200aNa+ and 40\u200aCl\u2212 at 293 K. The structural features were determined from the usual radial distribution functions, angular-radial distribution functions, angular correlations and the mean force potential. The ion hydration structure was obtained as such as the structure of ions associations. The first hydration shell structure is almost not affected by the finite concentration. The second shell is concentration dependent mainly with respect to the tilt angle. The cation hydration is less affected than the anion hydrated shell. Anion\u2013cation, anion\u2013anion and cation\u2013cation pairs were detected. A fraction 0.46 of the cations and 0.32 of the anions are associated in pairs formed by two ions sharing, at least, two water molecules in their solvation shells. The idealized structures of all pairs include two to four water molecules located in such a way that the attractive energies are increased and the repulsive ones decreased. The structure of 1 M NaCl is also determined by recovering the water tetrahedral structure around the solute ions and by the stabilizing influence of water molecules that are shared by the ions. The last conclusion is that about 20% of the water molecules lose some degree of freedom because they solvate directly the solute. Almost all the water molecules are involved to some degree in the ion solvation.</jats:p>",
  "DOI": "10.1063/1.477903",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T12:46:20Z",
    "timestamp": 1027687580000
  },
  "page": "3070-3078",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 84,
  "title": "Structure of concentrated aqueous NaCl solution: A Monte Carlo study",
  "prefix": "10.1063",
  "volume": "110",
  "author": [
    {
      "given": "L\u00e9o",
      "family": "Degr\u00e8ve",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Grupo de Simula\u00e7\u00e3o Molecular, Departamento de Qu\u0131\u0301mica, Faculdade de Filosofia, Ci\u00eancias e Letras de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, 14040-901\u2009Ribeir\u00e3o Preto, SP, Brazil"
        }
      ]
    },
    {
      "given": "Fernando Lu\u0131\u0301s B.",
      "family": "da Silva",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Grupo de Simula\u00e7\u00e3o Molecular, Departamento de Qu\u0131\u0301mica, Faculdade de Filosofia, Ci\u00eancias e Letras de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, 14040-901\u2009Ribeir\u00e3o Preto, SP, Brazil"
        },
        {
          "name": "Physical Chemistry II, P.O. Box 124, Lund University, S-221 00\u2009Lund, Sweden"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021100582211600_r1",
      "doi-asserted-by": "crossref",
      "first-page": "3656",
      "DOI": "10.1103/PhysRevLett.79.3656",
      "volume": "79",
      "year": "1997",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2024021100582211600_r2",
      "doi-asserted-by": "crossref",
      "first-page": "2978",
      "DOI": "10.1103/PhysRevE.57.2978",
      "volume": "57",
      "year": "1998",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2024021100582211600_r3",
      "doi-asserted-by": "crossref",
      "first-page": "1335",
      "DOI": "10.1080/00268978500101041",
      "volume": "54",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021100582211600_r4",
      "doi-asserted-by": "crossref",
      "first-page": "1677",
      "DOI": "10.1016/0013-4686(91)85025-3",
      "volume": "36",
      "year": "1991",
      "journal-title": "Electrochim. Acta"
    },
    {
      "key": "2024021100582211600_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1073",
      "DOI": "10.1515/zna-1976-0911",
      "volume": "31",
      "year": "1976",
      "journal-title": "Z. Naturforsch. A"
    },
    {
      "key": "2024021100582211600_r6",
      "first-page": "463",
      "volume": "31",
      "year": "1976",
      "journal-title": "Z. Naturforsch. A"
    },
    {
      "key": "2024021100582211600_r7",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1146/annurev.pc.34.100183.001103",
      "volume": "34",
      "year": "1983",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021100582211600_r8",
      "doi-asserted-by": "crossref",
      "first-page": "1645",
      "DOI": "10.1039/F29888401645",
      "volume": "84",
      "year": "1988",
      "journal-title": "J. Chem. Soc., Faraday Trans. 2"
    },
    {
      "key": "2024021100582211600_r9",
      "doi-asserted-by": "crossref",
      "first-page": "3698",
      "DOI": "10.1063/1.460821",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r10",
      "first-page": "2823",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r11",
      "doi-asserted-by": "crossref",
      "first-page": "1954",
      "DOI": "10.1063/1.460992",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r12"
    },
    {
      "key": "2024021100582211600_r13"
    },
    {
      "key": "2024021100582211600_r14"
    },
    {
      "key": "2024021100582211600_r15"
    },
    {
      "key": "2024021100582211600_r16"
    },
    {
      "key": "2024021100582211600_r17"
    },
    {
      "key": "2024021100582211600_r18"
    },
    {
      "key": "2024021100582211600_r19",
      "doi-asserted-by": "crossref",
      "first-page": "6867",
      "DOI": "10.1063/1.441096",
      "volume": "74",
      "year": "1981",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1381",
      "DOI": "10.1080/00268978500103111",
      "volume": "56",
      "year": "1985",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021100582211600_r21"
    },
    {
      "key": "2024021100582211600_r22"
    },
    {
      "key": "2024021100582211600_r23",
      "doi-asserted-by": "crossref",
      "first-page": "1087",
      "DOI": "10.1063/1.1699114",
      "volume": "21",
      "year": "1953",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r24"
    },
    {
      "key": "2024021100582211600_r25"
    },
    {
      "key": "2024021100582211600_r26"
    },
    {
      "key": "2024021100582211600_r27",
      "doi-asserted-by": "crossref",
      "first-page": "159",
      "DOI": "10.1016/0166-1280(93)85046-2",
      "volume": "282",
      "year": "1993",
      "journal-title": "J. Mol. Struct.: THEOCHEM"
    },
    {
      "key": "2024021100582211600_r28",
      "doi-asserted-by": "crossref",
      "first-page": "530",
      "DOI": "10.1016/0009-2614(93)87184-5",
      "volume": "208",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021100582211600_r29",
      "doi-asserted-by": "crossref",
      "first-page": "1405",
      "DOI": "10.1016/0013-4686(93)80077-D",
      "volume": "38",
      "year": "1993",
      "journal-title": "Electrochim. Acta"
    },
    {
      "key": "2024021100582211600_r30",
      "doi-asserted-by": "crossref",
      "first-page": "2319",
      "DOI": "10.1063/1.467672",
      "volume": "101",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r31",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1016/0166-1280(94)04001-9",
      "volume": "335",
      "year": "1995",
      "journal-title": "J. Mol. Struct.: THEOCHEM"
    },
    {
      "key": "2024021100582211600_r32",
      "first-page": "149",
      "volume": "1294",
      "year": "1996",
      "journal-title": "Biochim. Biophys. Acta"
    },
    {
      "key": "2024021100582211600_r33",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1016/0022-0728(95)04521-X",
      "volume": "409",
      "year": "1996",
      "journal-title": "J. Electroanal. Chem."
    },
    {
      "key": "2024021100582211600_r34",
      "doi-asserted-by": "crossref",
      "first-page": "655",
      "DOI": "10.1063/1.473403",
      "volume": "106",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r35",
      "doi-asserted-by": "crossref",
      "first-page": "585",
      "DOI": "10.1080/00268979650026550",
      "volume": "88",
      "year": "1996",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021100582211600_r36",
      "doi-asserted-by": "crossref",
      "first-page": "550",
      "DOI": "10.1016/0378-4371(95)00418-1",
      "volume": "224",
      "year": "1996",
      "journal-title": "Physica A"
    },
    {
      "key": "2024021100582211600_r37",
      "doi-asserted-by": "crossref",
      "first-page": "2900",
      "DOI": "10.1021/j100009a054",
      "volume": "99",
      "year": "1995",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021100582211600_r38",
      "doi-asserted-by": "crossref",
      "first-page": "527",
      "DOI": "10.1016/0009-2614(89)87467-6",
      "volume": "155",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021100582211600_r39",
      "doi-asserted-by": "crossref",
      "first-page": "187",
      "DOI": "10.1016/0301-0104(91)87019-R",
      "volume": "155",
      "year": "1991",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021100582211600_r40",
      "doi-asserted-by": "crossref",
      "first-page": "419",
      "DOI": "10.1063/1.469418",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r41",
      "doi-asserted-by": "crossref",
      "first-page": "9379",
      "DOI": "10.1063/1.470707",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r42",
      "doi-asserted-by": "crossref",
      "first-page": "5451",
      "DOI": "10.1063/1.469273",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r43",
      "first-page": "5689",
      "volume": "55",
      "year": "1997",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2024021100582211600_r44",
      "doi-asserted-by": "crossref",
      "first-page": "16410",
      "DOI": "10.1021/jp961317h",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021100582211600_r45",
      "doi-asserted-by": "crossref",
      "first-page": "2506",
      "DOI": "10.1021/j100159a074",
      "volume": "95",
      "year": "1991",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021100582211600_r46",
      "doi-asserted-by": "crossref",
      "first-page": "4336",
      "DOI": "10.1063/1.463903",
      "volume": "97",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r47"
    },
    {
      "key": "2024021100582211600_r48",
      "doi-asserted-by": "crossref",
      "first-page": "926",
      "DOI": "10.1063/1.445869",
      "volume": "79",
      "year": "1983",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r49"
    },
    {
      "key": "2024021100582211600_r50",
      "first-page": "9",
      "volume": "7",
      "year": "1926",
      "journal-title": "K. Dan. Vidensk. Selsk. Mat. Fys. Medd."
    },
    {
      "key": "2024021100582211600_r51",
      "doi-asserted-by": "crossref",
      "first-page": "5059",
      "DOI": "10.1021/ja01552a016",
      "volume": "80",
      "year": "1958",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021100582211600_r52"
    },
    {
      "key": "2024021100582211600_r53",
      "doi-asserted-by": "crossref",
      "first-page": "2643",
      "DOI": "10.1103/PhysRevB.31.2643",
      "volume": "31",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021100582211600_r54",
      "doi-asserted-by": "crossref",
      "first-page": "6950",
      "DOI": "10.1063/1.465441",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r55",
      "doi-asserted-by": "crossref",
      "first-page": "9237",
      "DOI": "10.1063/1.462234",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r56",
      "doi-asserted-by": "crossref",
      "first-page": "3757",
      "DOI": "10.1063/1.466363",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r57",
      "doi-asserted-by": "crossref",
      "first-page": "4229",
      "DOI": "10.1063/1.466076",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021100582211600_r58"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/110/6/3070/19051807/3070_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/110/6/3070/19051807/3070_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        11
      ]
    ],
    "date-time": "2024-02-11T00:58:38Z",
    "timestamp": 1707613118000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/110/6/3070/474463/Structure-of-concentrated-aqueous-NaCl-solution-A"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1999,
        2,
        8
      ]
    ]
  },
  "references-count": 58,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          1999,
          2,
          8
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.477903",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1999,
        2,
        8
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1999,
        2,
        8
      ]
    ]
  }
}