DOI: 10.1063/1.1726878. Significant-Structure Theory Applied to Water and Heavy Water

Significant-Structure Theory Applied to Water and Heavy Water

10.1063/1.1726878

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Significant-structure theory has been successfully applied to water and heavy water. The thermodynamic and transport properties have been calculated and the theory gives maximum density at near 4°C for H2O and at near 11.23°C for D2O. Further, the calculated results for entropy of vaporization, vapor pressure, molar volume, heat capacity, and the critical values are in good agreement with the observed values. The calculated curve for viscosity under pressure above 1 atm shows the observed minimum and is in satisfactory numerical agreement with the experimental values. According to our model, clusters of Ice-I-like molecules are in equilibrium with Ice-III-like molecules. The lifetime of the Ice-I-like cage structures is long compared to the relaxation time in viscous flow but fast compared to the relaxations observed in NMR.

Bibliography

Jhon, M. S., Grosh, J., Ree, T., & Eyring, H. (1966). Significant-Structure Theory Applied to Water and Heavy Water. The Journal of Chemical Physics, 44(4), 1465â1472.

Authors 4

Mu Shik Jhon (first)
Joe Grosh (additional)
Taikyue Ree (additional)
Henry Eyring (additional)

References 43 Referenced 76

10.1073/pnas.47.4.526 / Proc. Natl. Acad. Sci. U.S. (1961)
10.1021/ed040p562 / J. Chem. Educ. (1963)
10.1021/j100812a038 / J. Phys. Chem. (1962)
10.1021/j100787a033 / J. Phys. Chem. (1964)
10.1063/1.1725902 / J. Chem. Phys. (1964)
{'key': '2024020900271767500_r2c', 'first-page': '3617', 'volume': '68', 'year': '1964', 'journal-title': 'J. Phys. Chem.'} / J. Phys. Chem. (1964)
10.1063/1.1696227 / J. Chem. Phys. (1965)
{'key': '2024020900271767500_r2e'}
{'key': '2024020900271767500_r2f'}
10.1063/1.1749327 / J. Chem. Phys. (1933)
{'key': '2024020900271767500_r3a', 'first-page': '1411', 'volume': '20', 'year': '1946', 'journal-title': 'Zh. Fiz. Khim.'} / Zh. Fiz. Khim. (1946)
10.1063/1.1750148 / J. Chem. Phys. (1938)
{'key': '2024020900271767500_r5', 'first-page': '163', 'volume': 'A205', 'year': '1951', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1951)
{'key': '2024020900271767500_r6'}
10.1039/df9572400133 / Discussions Faraday Soc. (1957)
10.1063/1.1732472 / J. Chem. Phys. (1962)
10.1063/1.1725946 / J. Chem. Phys. (1964)
10.1021/j100784a001 / J. Phys. Chem. (1964)
{'key': '2024020900271767500_r10'}
{'key': '2024020900271767500_r11', 'first-page': '33', 'volume': '8', 'year': '1964', 'journal-title': 'J. Korean Chem. Soc.'} / J. Korean Chem. Soc. (1964)
{'key': '2024020900271767500_r11a'}
{'key': '2024020900271767500_r11b'}
{'key': '2024020900271767500_r11c'}
{'key': '2024020900271767500_r11d'}
10.1021/j100806a046 / J. Phys. Chem. (1963)
{'key': '2024020900271767500_r13'}
{'key': '2024020900271767500_r14'}
{'key': '2024020900271767500_r15'}
{'key': '2024020900271767500_r16', 'first-page': '289', 'volume': '19', 'year': '1906', 'journal-title': 'Ann. Physik'} / Ann. Physik (1906)
{'key': '2024020900271767500_r16a', 'first-page': '591', 'volume': '34', 'year': '1911', 'journal-title': 'Ann. Phys.'} / Ann. Phys. (1911)
{'key': '2024020900271767500_r16b'}
{'key': '2024020900271767500_r17'}
{'key': '2024020900271767500_r18'}
10.1063/1.1749561 / J. Chem. Phys. (1935)
10.1021/ja01298a001 / J. Am. Chem. Soc. (1936)
{'key': '2024020900271767500_r21', 'first-page': '68', 'volume': '8', 'year': '1964', 'journal-title': 'J. Korean Chem. Soc.'} / J. Korean Chem. Soc. (1964)
{'key': '2024020900271767500_r22', 'first-page': '561', 'volume': '78', 'year': '1951', 'journal-title': 'J. Am. Chem. Soc.'} / J. Am. Chem. Soc. (1951)
{'key': '2024020900271767500_r23'}
10.1073/pnas.45.11.1594 / Proc. Natl. Acad. Sci. U.S. (1959)
{'key': '2024020900271767500_r24a'}
{'key': '2024020900271767500_r24b'}
10.1021/j100894a017 / J. Phys. Chem. (1965)
{'key': '2024020900271767500_r26'}

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 3:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 7:27 p.m.)
Indexed	1 year, 1 month ago (July 17, 2024, 2:31 p.m.)
Issued	59 years, 6 months ago (Feb. 15, 1966)
Published	59 years, 6 months ago (Feb. 15, 1966)
Published Print	59 years, 6 months ago (Feb. 15, 1966)

Funders 0

None

BibTeX

@article{Jhon_1966, title={Significant-Structure Theory Applied to Water and Heavy Water}, volume={44}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1726878}, DOI={10.1063/1.1726878}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jhon, Mu Shik and Grosh, Joe and Ree, Taikyue and Eyring, Henry}, year={1966}, month=feb, pages={1465–1472} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2024,
        7,
        17
      ]
    ],
    "date-time": "2024-07-17T18:31:35Z",
    "timestamp": 1721241095763
  },
  "reference-count": 43,
  "publisher": "AIP Publishing",
  "issue": "4",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1966,
        2,
        15
      ]
    ]
  },
  "abstract": "<jats:p>Significant-structure theory has been successfully applied to water and heavy water. The thermodynamic and transport properties have been calculated and the theory gives maximum density at near 4\u00b0C for H2O and at near 11.23\u00b0C for D2O. Further, the calculated results for entropy of vaporization, vapor pressure, molar volume, heat capacity, and the critical values are in good agreement with the observed values. The calculated curve for viscosity under pressure above 1 atm shows the observed minimum and is in satisfactory numerical agreement with the experimental values. According to our model, clusters of Ice-I-like molecules are in equilibrium with Ice-III-like molecules. The lifetime of the Ice-I-like cage structures is long compared to the relaxation time in viscous flow but fast compared to the relaxations observed in NMR.</jats:p>",
  "DOI": "10.1063/1.1726878",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2005,
        1,
        9
      ]
    ],
    "date-time": "2005-01-09T08:17:14Z",
    "timestamp": 1105258634000
  },
  "page": "1465-1472",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 76,
  "title": "Significant-Structure Theory Applied to Water and Heavy Water",
  "prefix": "10.1063",
  "volume": "44",
  "author": [
    {
      "given": "Mu Shik",
      "family": "Jhon",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Utah, Salt Lake City, Utah"
        }
      ]
    },
    {
      "given": "Joe",
      "family": "Grosh",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Utah, Salt Lake City, Utah"
        }
      ]
    },
    {
      "given": "Taikyue",
      "family": "Ree",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Utah, Salt Lake City, Utah"
        }
      ]
    },
    {
      "given": "Henry",
      "family": "Eyring",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Utah, Salt Lake City, Utah"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020900271767500_r1",
      "doi-asserted-by": "crossref",
      "first-page": "526",
      "DOI": "10.1073/pnas.47.4.526",
      "volume": "47",
      "year": "1961",
      "journal-title": "Proc. Natl. Acad. Sci. U.S."
    },
    {
      "key": "2024020900271767500_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "562",
      "DOI": "10.1021/ed040p562",
      "volume": "40",
      "year": "1963",
      "journal-title": "J. Chem. Educ."
    },
    {
      "key": "2024020900271767500_r2",
      "doi-asserted-by": "crossref",
      "first-page": "1128",
      "DOI": "10.1021/j100812a038",
      "volume": "66",
      "year": "1962",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r2a",
      "doi-asserted-by": "crossref",
      "first-page": "1163",
      "DOI": "10.1021/j100787a033",
      "volume": "68",
      "year": "1964",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r2b",
      "doi-asserted-by": "crossref",
      "first-page": "524",
      "DOI": "10.1063/1.1725902",
      "volume": "41",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r2c",
      "first-page": "3617",
      "volume": "68",
      "year": "1964",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r2d",
      "doi-asserted-by": "crossref",
      "first-page": "1926",
      "DOI": "10.1063/1.1696227",
      "volume": "42",
      "year": "1965",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r2e"
    },
    {
      "key": "2024020900271767500_r2f"
    },
    {
      "key": "2024020900271767500_r3",
      "doi-asserted-by": "crossref",
      "first-page": "515",
      "DOI": "10.1063/1.1749327",
      "volume": "1",
      "year": "1933",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r3a",
      "first-page": "1411",
      "volume": "20",
      "year": "1946",
      "journal-title": "Zh. Fiz. Khim."
    },
    {
      "key": "2024020900271767500_r4",
      "doi-asserted-by": "crossref",
      "first-page": "666",
      "DOI": "10.1063/1.1750148",
      "volume": "6",
      "year": "1938",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r5",
      "first-page": "163",
      "volume": "A205",
      "year": "1951",
      "journal-title": "Proc. Roy. Soc. (London)"
    },
    {
      "key": "2024020900271767500_r6"
    },
    {
      "key": "2024020900271767500_r7",
      "doi-asserted-by": "crossref",
      "first-page": "133",
      "DOI": "10.1039/df9572400133",
      "volume": "24",
      "year": "1957",
      "journal-title": "Discussions Faraday Soc."
    },
    {
      "key": "2024020900271767500_r8",
      "doi-asserted-by": "crossref",
      "first-page": "3382",
      "DOI": "10.1063/1.1732472",
      "volume": "36",
      "year": "1962",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r8a",
      "doi-asserted-by": "crossref",
      "first-page": "680",
      "DOI": "10.1063/1.1725946",
      "volume": "41",
      "year": "1964",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r9",
      "doi-asserted-by": "crossref",
      "first-page": "221",
      "DOI": "10.1021/j100784a001",
      "volume": "68",
      "year": "1964",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r10"
    },
    {
      "key": "2024020900271767500_r11",
      "first-page": "33",
      "volume": "8",
      "year": "1964",
      "journal-title": "J. Korean Chem. Soc."
    },
    {
      "key": "2024020900271767500_r11a"
    },
    {
      "key": "2024020900271767500_r11b"
    },
    {
      "key": "2024020900271767500_r11c"
    },
    {
      "key": "2024020900271767500_r11d"
    },
    {
      "key": "2024020900271767500_r12",
      "doi-asserted-by": "crossref",
      "first-page": "2701",
      "DOI": "10.1021/j100806a046",
      "volume": "67",
      "year": "1963",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r13"
    },
    {
      "key": "2024020900271767500_r14"
    },
    {
      "key": "2024020900271767500_r15"
    },
    {
      "key": "2024020900271767500_r16",
      "first-page": "289",
      "volume": "19",
      "year": "1906",
      "journal-title": "Ann. Physik"
    },
    {
      "key": "2024020900271767500_r16a",
      "first-page": "591",
      "volume": "34",
      "year": "1911",
      "journal-title": "Ann. Phys."
    },
    {
      "key": "2024020900271767500_r16b"
    },
    {
      "key": "2024020900271767500_r17"
    },
    {
      "key": "2024020900271767500_r18"
    },
    {
      "key": "2024020900271767500_r19",
      "doi-asserted-by": "crossref",
      "first-page": "597",
      "DOI": "10.1063/1.1749561",
      "volume": "3",
      "year": "1935",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020900271767500_r20",
      "doi-asserted-by": "crossref",
      "first-page": "1067",
      "DOI": "10.1021/ja01298a001",
      "volume": "58",
      "year": "1936",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020900271767500_r21",
      "first-page": "68",
      "volume": "8",
      "year": "1964",
      "journal-title": "J. Korean Chem. Soc."
    },
    {
      "key": "2024020900271767500_r22",
      "first-page": "561",
      "volume": "78",
      "year": "1951",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024020900271767500_r23"
    },
    {
      "key": "2024020900271767500_r24",
      "doi-asserted-by": "crossref",
      "first-page": "1594",
      "DOI": "10.1073/pnas.45.11.1594",
      "volume": "45",
      "year": "1959",
      "journal-title": "Proc. Natl. Acad. Sci. U.S."
    },
    {
      "key": "2024020900271767500_r24a"
    },
    {
      "key": "2024020900271767500_r24b"
    },
    {
      "key": "2024020900271767500_r25",
      "doi-asserted-by": "crossref",
      "first-page": "3322",
      "DOI": "10.1021/j100894a017",
      "volume": "69",
      "year": "1965",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024020900271767500_r26"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/44/4/1465/18841507/1465_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/44/4/1465/18841507/1465_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        9
      ]
    ],
    "date-time": "2024-02-09T00:27:29Z",
    "timestamp": 1707438449000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/44/4/1465/81912/Significant-Structure-Theory-Applied-to-Water-and"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1966,
        2,
        15
      ]
    ]
  },
  "references-count": 43,
  "journal-issue": {
    "issue": "4",
    "published-print": {
      "date-parts": [
        [
          1966,
          2,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1726878",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1966,
        2,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1966,
        2,
        15
      ]
    ]
  }
}