DOI: 10.1063/1.4728163. Solubility of NaCl in water by molecular simulation revisited

Solubility of NaCl in water by molecular simulation revisited

10.1063/1.4728163

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In this paper, the solubility of NaCl in water is evaluated by using computer simulations for three different force fields. The condition of chemical equilibrium (i.e., equal chemical potential of the salt in the solid and in the solution) is obtained at room temperature and pressure to determine the solubility of the salt. We used the same methodology that was described in our previous work [E. Sanz and C. Vega, J. Chem. Phys. 126, 014507 (2007)]10.1063/1.2397683 although several modifications were introduced to improve the accuracy of the calculations. It is found that the predictions of the solubility are quite sensitive to the details of the force field used. Certain force fields underestimate the experimental solubility of NaCl in water by a factor of four, whereas the predictions of other force fields are within 20% of the experimental value. Direct coexistence molecular dynamic simulations were also performed to determine the solubility of the salt. Reasonable agreement was found between the solubility obtained from free energy calculations and that obtained from direct coexistence simulations. This work shows that the evaluation of the solubility of salts in water can now be performed in computer simulations. The solubility depends on the ion-ion, ion-water, and water-water interactions. For this reason, the prediction of the solubility can be quite useful in future work to develop force fields for ions in water.

Bibliography

Aragones, J. L., Sanz, E., & Vega, C. (2012). Solubility of NaCl in water by molecular simulation revisited. The Journal of Chemical Physics, 136(24).

Authors 3

J. L. Aragones (first)
E. Sanz (additional)
C. Vega (additional)

References 75 Referenced 136

10.1021/cr60277a001 / Chem. Rev. (1972)
10.1017/S0033583500002031 / Q. Rev. Biophys. (1978)
10.1261/rna.7390804 / RNA (2004)
10.1021/ja074809o / J. Am. Chem. Soc. (2007)
10.1007/s00775-003-0462-7 / JBIC, J. Biol. Inorg. Chem. (2003)
10.3189/172756406781811646 / Ann. Glaciol. (2006)
10.1103/PhysRevLett.92.040801 / Phys. Rev. Lett. (2004)
10.1016/j.molliq.2004.07.028 / J. Mol. Liq. (2005)
10.1021/jp972795a / J. Phys. Chem. B (1998)
10.1103/PhysRevE.72.012602 / Phys. Rev. E (2005)
10.1021/bi00679a018 / Biochemistry (1975)
10.1021/bi00232a013 / Biochemistry (1991)
10.1063/1.3376776 / J. Chem. Phys. (2010)
10.1088/0953-8984/22/28/284104 / J. Phys. Condens. Matter (2010)
10.1063/1.3119634 / J. Chem. Phys. (2009)
10.1021/jp1101237 / J. Phys. Chem. B (2011)
10.1021/nn100251g / ACS Nano (2010)
10.1063/1.3242083 / J. Chem. Phys. (2009)
10.1021/jp075299n / J. Phys. Chem. B (2008)
10.1021/jp0223814 / J. Phys. Chem. B (2003)
10.1016/j.cplett.2007.01.016 / Chem. Phys. Lett. (2007)
10.1103/PhysRevLett.95.148501 / Phys. Rev. Lett. (2005)
10.1016/j.molliq.2006.12.011 / J. Mol. Liq. (2007)
10.1021/jp711507f / J. Phys. Chem. C (2008)
10.1063/1.3489418 / J. Chem. Phys. (2010)
10.1080/00268970802112160 / Mol. Phys. (2008)
10.1063/1.455539 / J. Chem. Phys. (1988)
10.1063/1.475374 / J. Chem. Phys. (1998)
10.1351/pac200173111721 / Pure Appl. Chem. (2001)
10.1021/jp951011v / J. Phys. Chem. (1996)
10.1063/1.1953578 / J. Chem. Phys. (2005)
10.1063/1.1498820 / J. Chem. Phys. (2002)
10.1063/1.2397683 / J. Chem. Phys. (2007)
10.1063/1.3478539 / J. Chem. Phys. (2010)
10.1021/jp202054d / J. Phys. Chem. B (2011)
10.1063/1.448024 / J. Chem. Phys. (1984)
10.1063/1.2790426 / J. Chem. Phys. (2007)
10.1063/1.2971188 / J. Chem. Phys. (2008)
10.1016/0009-2614(77)85375-X / Chem. Phys. Lett. (1977)
10.1080/00268977800101791 / Mol. Phys. (1978)
10.1063/1.455363 / J. Chem. Phys. (1988)
10.1063/1.2183308 / J. Chem. Phys. (2006)
10.1080/00268970600967948 / Mol. Phys. (2006)
10.1021/jp902584c / J. Phys. Chem. B (2009)
10.1021/jp8001614 / J. Phys. Chem. B (2008)
10.1021/j100308a038 / J. Phys. Chem. (1987)
10.1063/1.1749283 / J. Chem. Phys. (1933)
10.1063/1.1749344 / J. Chem. Phys. (1933)
10.1016/0022-3697(64)90159-3 / J. Phys. Chem. Solids (1964)
10.1088/0022-3719/7/16/009 / J. Phys. C (1964)
10.1063/1.1522375 / J. Chem. Phys. (2003)
10.1063/1.1896348 / J. Chem. Phys. (2005)
{'volume-title': 'J. Chem. Phys.', 'key': '2023062606125041900_c53', 'article-title': 'Calculation of the melting point of alkali halides by means of computer simulations'} / J. Chem. Phys. / Calculation of the melting point of alkali halides by means of computer simulations
10.1063/1.466363 / J. Chem. Phys. (1994)
10.1063/1.465441 / J. Chem. Phys. (1993)
10.1088/0953-8984/20/15/153101 / J. Phys. Condens. Matter (2008)
{'volume-title': 'Molecular Thermodynamics of Nonideal Fluids', 'year': '1988', 'key': '2023062606125041900_c57'} / Molecular Thermodynamics of Nonideal Fluids (1988)
10.1016/0378-3812(94)80001-4 / Fluid Phase Equilib. (1994)
10.1002/jcc.20291 / J. Comput. Chem. (2005)
10.1063/1.2408420 / J. Chem. Phys. (2007)
10.1063/1.328693 / J. Appl. Phys. (1981)
10.1063/1.470117 / J. Chem. Phys. (1995)
10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H / J. Comput. Chem. (1997)
{'volume-title': 'NIST-JANAF Thermochemical Tables', 'year': '1998', 'key': '2023062606125041900_c64'} / NIST-JANAF Thermochemical Tables (1998)
10.1103/PhysRevE.76.061505 / Phys. Rev. E (2007)
10.1063/1.3124184 / J. Chem. Phys. (2009)
10.1063/1.3567022 / J. Chem. Phys. (2011)
10.1016/j.cplett.2010.02.032 / Chem. Phys. Lett. (2010)
10.1063/1.3693330 / J. Chem. Phys. (2012)
{'issue': '2', 'key': '2023062606125041900_c70', 'first-page': '1996', 'volume': '11', 'year': '1982', 'journal-title': 'J. Phys. Chem. Ref. Data'} / J. Phys. Chem. Ref. Data (1982)
10.1002/anie.201000463 / Angew. Chem., Int. Ed. (2011)
10.1021/jp0507492 / J. Phys. Chem. B (2005)
10.1080/00268970410001711904 / Mol. Phys. (2004)
10.1021/ct100465g / J. Chem. Theory Comput. (2010)
10.1021/jp301447z / J. Phys. Chem. B (2012)

Dates

Type	When
Created	13 years, 2 months ago (June 28, 2012, 10:42 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 2:14 a.m.)
Indexed	6 hours, 32 minutes ago (Sept. 6, 2025, 3:49 p.m.)
Issued	13 years, 2 months ago (June 27, 2012)
Published	13 years, 2 months ago (June 27, 2012)
Published Online	13 years, 2 months ago (June 27, 2012)
Published Print	13 years, 2 months ago (June 28, 2012)

Funders 0

None

BibTeX

@article{Aragones_2012, title={Solubility of NaCl in water by molecular simulation revisited}, volume={136}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4728163}, DOI={10.1063/1.4728163}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Aragones, J. L. and Sanz, E. and Vega, C.}, year={2012}, month=jun }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        9,
        6
      ]
    ],
    "date-time": "2025-09-06T19:49:38Z",
    "timestamp": 1757188178471,
    "version": "3.41.2"
  },
  "reference-count": 75,
  "publisher": "AIP Publishing",
  "issue": "24",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2012,
        6,
        28
      ]
    ]
  },
  "abstract": "<jats:p>In this paper, the solubility of NaCl in water is evaluated by using computer simulations for three different force fields. The condition of chemical equilibrium (i.e., equal chemical potential of the salt in the solid and in the solution) is obtained at room temperature and pressure to determine the solubility of the salt. We used the same methodology that was described in our previous work [E. Sanz and C. Vega, J. Chem. Phys.\u2008126, 014507 (2007)]10.1063/1.2397683 although several modifications were introduced to improve the accuracy of the calculations. It is found that the predictions of the solubility are quite sensitive to the details of the force field used. Certain force fields underestimate the experimental solubility of NaCl in water by a factor of four, whereas the predictions of other force fields are within 20% of the experimental value. Direct coexistence molecular dynamic simulations were also performed to determine the solubility of the salt. Reasonable agreement was found between the solubility obtained from free energy calculations and that obtained from direct coexistence simulations. This work shows that the evaluation of the solubility of salts in water can now be performed in computer simulations. The solubility depends on the ion-ion, ion-water, and water-water interactions. For this reason, the prediction of the solubility can be quite useful in future work to develop force fields for ions in water.</jats:p>",
  "DOI": "10.1063/1.4728163",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2012,
        6,
        28
      ]
    ],
    "date-time": "2012-06-28T14:42:34Z",
    "timestamp": 1340894554000
  },
  "update-policy": "https://doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 136,
  "title": "Solubility of NaCl in water by molecular simulation revisited",
  "prefix": "10.1063",
  "volume": "136",
  "author": [
    {
      "given": "J. L.",
      "family": "Aragones",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Universidad Complutense de Madrid Departamento de Qu\u00edmica F\u00edsica, Facultad de Ciencias Qu\u00edmicas, , 28040 Madrid, Spain"
        }
      ]
    },
    {
      "given": "E.",
      "family": "Sanz",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Universidad Complutense de Madrid Departamento de Qu\u00edmica F\u00edsica, Facultad de Ciencias Qu\u00edmicas, , 28040 Madrid, Spain"
        }
      ]
    },
    {
      "given": "C.",
      "family": "Vega",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Universidad Complutense de Madrid Departamento de Qu\u00edmica F\u00edsica, Facultad de Ciencias Qu\u00edmicas, , 28040 Madrid, Spain"
        }
      ]
    }
  ],
  "member": "317",
  "published-online": {
    "date-parts": [
      [
        2012,
        6,
        27
      ]
    ]
  },
  "reference": [
    {
      "key": "2023062606125041900_c1",
      "doi-asserted-by": "publisher",
      "first-page": "203",
      "DOI": "10.1021/cr60277a001",
      "volume": "72",
      "year": "1972",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2023062606125041900_c2",
      "doi-asserted-by": "publisher",
      "first-page": "179",
      "DOI": "10.1017/S0033583500002031",
      "volume": "11",
      "year": "1978",
      "journal-title": "Q. Rev. Biophys."
    },
    {
      "key": "2023062606125041900_c3",
      "doi-asserted-by": "publisher",
      "first-page": "1366",
      "DOI": "10.1261/rna.7390804",
      "volume": "10",
      "year": "2004",
      "journal-title": "RNA"
    },
    {
      "key": "2023062606125041900_c4",
      "doi-asserted-by": "publisher",
      "first-page": "14966",
      "DOI": "10.1021/ja074809o",
      "volume": "129",
      "year": "2007",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2023062606125041900_c5",
      "doi-asserted-by": "publisher",
      "first-page": "663",
      "DOI": "10.1007/s00775-003-0462-7",
      "volume": "8",
      "year": "2003",
      "journal-title": "JBIC, J. Biol. Inorg. Chem."
    },
    {
      "key": "2023062606125041900_c6",
      "doi-asserted-by": "publisher",
      "first-page": "44A195",
      "DOI": "10.3189/172756406781811646",
      "volume": "44",
      "year": "2006",
      "journal-title": "Ann. Glaciol."
    },
    {
      "key": "2023062606125041900_c7",
      "doi-asserted-by": "publisher",
      "first-page": "040801",
      "DOI": "10.1103/PhysRevLett.92.040801",
      "volume": "92",
      "year": "2004",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062606125041900_c8",
      "doi-asserted-by": "publisher",
      "first-page": "131",
      "DOI": "10.1016/j.molliq.2004.07.028",
      "volume": "118",
      "year": "2005",
      "journal-title": "J. Mol. Liq."
    },
    {
      "key": "2023062606125041900_c9",
      "doi-asserted-by": "publisher",
      "first-page": "1974",
      "DOI": "10.1021/jp972795a",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c10",
      "doi-asserted-by": "publisher",
      "first-page": "012602",
      "DOI": "10.1103/PhysRevE.72.012602",
      "volume": "72",
      "year": "2005",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2023062606125041900_c11",
      "doi-asserted-by": "publisher",
      "first-page": "1661",
      "DOI": "10.1021/bi00679a018",
      "volume": "14",
      "year": "1975",
      "journal-title": "Biochemistry"
    },
    {
      "issue": "18",
      "key": "2023062606125041900_c12",
      "doi-asserted-by": "publisher",
      "first-page": "4460",
      "DOI": "10.1021/bi00232a013",
      "volume": "30",
      "year": "1991",
      "journal-title": "Biochemistry"
    },
    {
      "key": "2023062606125041900_c13",
      "doi-asserted-by": "publisher",
      "first-page": "134508",
      "DOI": "10.1063/1.3376776",
      "volume": "132",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c14",
      "doi-asserted-by": "publisher",
      "first-page": "284104",
      "DOI": "10.1088/0953-8984/22/28/284104",
      "volume": "22",
      "year": "2010",
      "journal-title": "J. Phys. Condens. Matter"
    },
    {
      "key": "2023062606125041900_c15",
      "doi-asserted-by": "publisher",
      "first-page": "154511",
      "DOI": "10.1063/1.3119634",
      "volume": "130",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c16",
      "doi-asserted-by": "publisher",
      "first-page": "1461",
      "DOI": "10.1021/jp1101237",
      "volume": "115",
      "year": "2011",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c17",
      "doi-asserted-by": "publisher",
      "first-page": "2035",
      "DOI": "10.1021/nn100251g",
      "volume": "4",
      "year": "2010",
      "journal-title": "ACS Nano"
    },
    {
      "key": "2023062606125041900_c18",
      "doi-asserted-by": "publisher",
      "first-page": "144511",
      "DOI": "10.1063/1.3242083",
      "volume": "131",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c19",
      "doi-asserted-by": "publisher",
      "first-page": "1177",
      "DOI": "10.1021/jp075299n",
      "volume": "112",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c20",
      "doi-asserted-by": "publisher",
      "first-page": "2354",
      "DOI": "10.1021/jp0223814",
      "volume": "107",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c21",
      "doi-asserted-by": "publisher",
      "first-page": "99",
      "DOI": "10.1016/j.cplett.2007.01.016",
      "volume": "436",
      "year": "2007",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062606125041900_c22",
      "doi-asserted-by": "publisher",
      "first-page": "148501",
      "DOI": "10.1103/PhysRevLett.95.148501",
      "volume": "95",
      "year": "2005",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "2023062606125041900_c23",
      "doi-asserted-by": "publisher",
      "first-page": "64",
      "DOI": "10.1016/j.molliq.2006.12.011",
      "volume": "134",
      "year": "2007",
      "journal-title": "J. Mol. Liq."
    },
    {
      "key": "2023062606125041900_c24",
      "doi-asserted-by": "publisher",
      "first-page": "7631",
      "DOI": "10.1021/jp711507f",
      "volume": "112",
      "year": "2008",
      "journal-title": "J. Phys. Chem. C"
    },
    {
      "key": "2023062606125041900_c25",
      "doi-asserted-by": "publisher",
      "first-page": "154507",
      "DOI": "10.1063/1.3489418",
      "volume": "133",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c26",
      "doi-asserted-by": "publisher",
      "first-page": "2039",
      "DOI": "10.1080/00268970802112160",
      "volume": "106",
      "year": "2008",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023062606125041900_c27",
      "doi-asserted-by": "publisher",
      "first-page": "5876",
      "DOI": "10.1063/1.455539",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c28",
      "doi-asserted-by": "publisher",
      "first-page": "227",
      "DOI": "10.1063/1.475374",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c29",
      "doi-asserted-by": "publisher",
      "first-page": "1721",
      "DOI": "10.1351/pac200173111721",
      "volume": "73",
      "year": "2001",
      "journal-title": "Pure Appl. Chem."
    },
    {
      "key": "2023062606125041900_c30",
      "doi-asserted-by": "publisher",
      "first-page": "1206",
      "DOI": "10.1021/jp951011v",
      "volume": "100",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023062606125041900_c31",
      "doi-asserted-by": "publisher",
      "first-page": "034706",
      "DOI": "10.1063/1.1953578",
      "volume": "123",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c32",
      "doi-asserted-by": "publisher",
      "first-page": "4947",
      "DOI": "10.1063/1.1498820",
      "volume": "117",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c33",
      "doi-asserted-by": "publisher",
      "first-page": "014507",
      "DOI": "10.1063/1.2397683",
      "volume": "126",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c34",
      "doi-asserted-by": "publisher",
      "first-page": "124504",
      "DOI": "10.1063/1.3478539",
      "volume": "133",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c35",
      "doi-asserted-by": "publisher",
      "first-page": "7849",
      "DOI": "10.1021/jp202054d",
      "volume": "115",
      "year": "2011",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c36",
      "doi-asserted-by": "publisher",
      "first-page": "3188",
      "DOI": "10.1063/1.448024",
      "volume": "81",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c37",
      "doi-asserted-by": "publisher",
      "first-page": "154113",
      "DOI": "10.1063/1.2790426",
      "volume": "127",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c38",
      "doi-asserted-by": "publisher",
      "first-page": "104704",
      "DOI": "10.1063/1.2971188",
      "volume": "129",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c39",
      "doi-asserted-by": "publisher",
      "first-page": "155",
      "DOI": "10.1016/0009-2614(77)85375-X",
      "volume": "51",
      "year": "1977",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062606125041900_c40",
      "doi-asserted-by": "publisher",
      "first-page": "611",
      "DOI": "10.1080/00268977800101791",
      "volume": "36",
      "year": "1978",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023062606125041900_c41",
      "doi-asserted-by": "publisher",
      "first-page": "6889",
      "DOI": "10.1063/1.455363",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c42",
      "doi-asserted-by": "publisher",
      "first-page": "144506",
      "DOI": "10.1063/1.2183308",
      "volume": "124",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c43",
      "doi-asserted-by": "publisher",
      "first-page": "3583",
      "DOI": "10.1080/00268970600967948",
      "volume": "104",
      "year": "2006",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023062606125041900_c44",
      "doi-asserted-by": "publisher",
      "first-page": "13279",
      "DOI": "10.1021/jp902584c",
      "volume": "113",
      "year": "2009",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c45",
      "doi-asserted-by": "publisher",
      "first-page": "9020",
      "DOI": "10.1021/jp8001614",
      "volume": "112",
      "year": "2008",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c46",
      "doi-asserted-by": "publisher",
      "first-page": "6269",
      "DOI": "10.1021/j100308a038",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2023062606125041900_c47",
      "doi-asserted-by": "publisher",
      "first-page": "270",
      "DOI": "10.1063/1.1749283",
      "volume": "1",
      "year": "1933",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c48",
      "doi-asserted-by": "publisher",
      "first-page": "643",
      "DOI": "10.1063/1.1749344",
      "volume": "1",
      "year": "1933",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c49",
      "doi-asserted-by": "publisher",
      "first-page": "31",
      "DOI": "10.1016/0022-3697(64)90159-3",
      "volume": "25",
      "year": "1964",
      "journal-title": "J. Phys. Chem. Solids"
    },
    {
      "key": "2023062606125041900_c50",
      "doi-asserted-by": "publisher",
      "first-page": "00045",
      "DOI": "10.1088/0022-3719/7/16/009",
      "volume": "25",
      "year": "1964",
      "journal-title": "J. Phys. C"
    },
    {
      "key": "2023062606125041900_c51",
      "doi-asserted-by": "publisher",
      "first-page": "728",
      "DOI": "10.1063/1.1522375",
      "volume": "118",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c52",
      "doi-asserted-by": "publisher",
      "first-page": "194501",
      "DOI": "10.1063/1.1896348",
      "volume": "122",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "volume-title": "J. Chem. Phys.",
      "key": "2023062606125041900_c53",
      "article-title": "Calculation of the melting point of alkali halides by means of computer simulations"
    },
    {
      "key": "2023062606125041900_c54",
      "doi-asserted-by": "publisher",
      "first-page": "3757",
      "DOI": "10.1063/1.466363",
      "volume": "100",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c55",
      "doi-asserted-by": "publisher",
      "first-page": "6950",
      "DOI": "10.1063/1.465441",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c56",
      "doi-asserted-by": "publisher",
      "first-page": "153101",
      "DOI": "10.1088/0953-8984/20/15/153101",
      "volume": "20",
      "year": "2008",
      "journal-title": "J. Phys. Condens. Matter"
    },
    {
      "volume-title": "Molecular Thermodynamics of Nonideal Fluids",
      "year": "1988",
      "key": "2023062606125041900_c57"
    },
    {
      "key": "2023062606125041900_c58",
      "doi-asserted-by": "publisher",
      "first-page": "1",
      "DOI": "10.1016/0378-3812(94)80001-4",
      "volume": "100",
      "year": "1994",
      "journal-title": "Fluid Phase Equilib."
    },
    {
      "key": "2023062606125041900_c59",
      "doi-asserted-by": "publisher",
      "first-page": "1701",
      "DOI": "10.1002/jcc.20291",
      "volume": "26",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2023062606125041900_c60",
      "doi-asserted-by": "publisher",
      "first-page": "014101",
      "DOI": "10.1063/1.2408420",
      "volume": "126",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c61",
      "doi-asserted-by": "publisher",
      "first-page": "7182",
      "DOI": "10.1063/1.328693",
      "volume": "52",
      "year": "1981",
      "journal-title": "J. Appl. Phys."
    },
    {
      "key": "2023062606125041900_c62",
      "doi-asserted-by": "publisher",
      "first-page": "8577",
      "DOI": "10.1063/1.470117",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c63",
      "doi-asserted-by": "publisher",
      "first-page": "1463",
      "DOI": "10.1002/(SICI)1096-987X(199709)18:12&lt;1463::AID-JCC4&gt;3.0.CO;2-H",
      "volume": "18",
      "year": "1997",
      "journal-title": "J. Comput. Chem."
    },
    {
      "volume-title": "NIST-JANAF Thermochemical Tables",
      "year": "1998",
      "key": "2023062606125041900_c64"
    },
    {
      "key": "2023062606125041900_c65",
      "doi-asserted-by": "publisher",
      "first-page": "061505",
      "DOI": "10.1103/PhysRevE.76.061505",
      "volume": "76",
      "year": "2007",
      "journal-title": "Phys. Rev. E"
    },
    {
      "key": "2023062606125041900_c66",
      "doi-asserted-by": "publisher",
      "first-page": "174505",
      "DOI": "10.1063/1.3124184",
      "volume": "130",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c67",
      "doi-asserted-by": "publisher",
      "first-page": "144104",
      "DOI": "10.1063/1.3567022",
      "volume": "134",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2023062606125041900_c68",
      "doi-asserted-by": "publisher",
      "first-page": "113",
      "DOI": "10.1016/j.cplett.2010.02.032",
      "volume": "489",
      "year": "2010",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2023062606125041900_c69",
      "doi-asserted-by": "publisher",
      "first-page": "124103",
      "DOI": "10.1063/1.3693330",
      "volume": "136",
      "year": "2012",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "2",
      "key": "2023062606125041900_c70",
      "first-page": "1996",
      "volume": "11",
      "year": "1982",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2023062606125041900_c71",
      "doi-asserted-by": "publisher",
      "first-page": "1996",
      "DOI": "10.1002/anie.201000463",
      "volume": "50",
      "year": "2011",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "2023062606125041900_c72",
      "doi-asserted-by": "publisher",
      "first-page": "12956",
      "DOI": "10.1021/jp0507492",
      "volume": "109",
      "year": "2005",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "2023062606125041900_c73",
      "doi-asserted-by": "publisher",
      "first-page": "959",
      "DOI": "10.1080/00268970410001711904",
      "volume": "102",
      "year": "2004",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2023062606125041900_c74",
      "doi-asserted-by": "publisher",
      "first-page": "3233",
      "DOI": "10.1021/ct100465g",
      "volume": "6",
      "year": "2010",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "2023062606125041900_c75",
      "doi-asserted-by": "publisher",
      "first-page": "5468",
      "DOI": "10.1021/jp301447z",
      "volume": "116",
      "year": "2012",
      "journal-title": "J. Phys. Chem. B"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4728163/13878460/244508_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.4728163/13878460/244508_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        6,
        26
      ]
    ],
    "date-time": "2023-06-26T06:14:45Z",
    "timestamp": 1687760085000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/136/24/244508/191168/Solubility-of-NaCl-in-water-by-molecular"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2012,
        6,
        27
      ]
    ]
  },
  "references-count": 75,
  "journal-issue": {
    "issue": "24",
    "published-print": {
      "date-parts": [
        [
          2012,
          6,
          28
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.4728163",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2012,
        6,
        28
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2012,
        6,
        27
      ]
    ]
  },
  "article-number": "244508"
}