DOI: 10.1073/pnas.0708427104. Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths

Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths

10.1073/pnas.0708427104

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

We examine by molecular dynamics simulation the solubility of small apolar solutes in a solvent whose particles interact via the Jagla potential, a spherically symmetric ramp potential with two characteristic lengths: an impenetrable hard core and a penetrable soft core. The Jagla fluid has been recently shown to possess water-like structural, dynamic, and thermodynamic anomalies. We find that the solubility exhibits a minimum with respect to temperature at fixed pressure and thereby show that the Jagla fluid also displays water-like solvation thermodynamics. We further find low-temperature swelling of a hard-sphere chain dissolved in the Jagla fluid and relate this phenomenon to cold unfolding of globular proteins. Our results are consistent with the possibility that the presence of two characteristic lengths in the Jagla potential is a key feature of water-like solvation thermodynamics. The penetrable core becomes increasingly important at low temperatures, which favors the formation of low-density, open structures in the Jagla solvent.

Bibliography

Buldyrev, S. V., Kumar, P., Debenedetti, P. G., Rossky, P. J., & Stanley, H. E. (2007). Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths. Proceedings of the National Academy of Sciences, 104(51), 20177â20182.

Authors 5

Sergey V. Buldyrev (first)
Pradeep Kumar (additional)
Pablo G. Debenedetti (additional)
Peter J. Rossky (additional)
H. Eugene Stanley (additional)

References 64 Referenced 88

F Franks Water: A Matrix for Life (Royal Society of Chemistry, 2nd Ed, Cambridge, UK, 2000). / Water: A Matrix for Life by Franks F (2000)
D Eisenberg, W Kauzmann The Structure and Properties of Water (Oxford Univ Press, New York, 1969). / The Structure and Properties of Water by Eisenberg D (1969)
10.1088/0953-8984/15/45/R01
10.1063/1.1595053
C Tanford The Hydrophobic Effect: Formation of Micelles and Biological Membranes (Wiley, 2nd Ed, New York, 1980). / The Hydrophobic Effect: Formation of Micelles and Biological Membranes by Tanford C (1980)
10.1016/S0065-3233(08)60608-7
10.1063/1.1436479
10.1016/S0065-3233(08)60377-0
10.3109/10409239009090612
10.1007/BF00651970
10.1063/1.435308
10.1021/bi00483a001
10.1103/PhysRevLett.77.4966
10.1073/pnas.93.17.8951
10.1073/pnas.95.4.1552
10.1021/jp982873
10.1021/jp984327m
10.1016/S0006-3495(99)76920-1
10.1146/annurev.physchem.53.090401.093500
10.1073/pnas.0504089102
10.1103/RevModPhys.78.159
10.1073/pnas.0605139104
10.1080/10409230290771456
10.1039/b304038k
10.1103/PhysRevLett.94.217802
10.1039/b506207a
10.1103/PhysRevLett.73.1632
10.1063/1.479540
10.1103/PhysRevE.58.1478
10.1063/1.480241
P Kumar, SV Buldyrev, F Sciortino, E Zaccarelli, HE Stanley Phys Rev E 72, 021501. (2005). / Phys Rev E by Kumar P (2005)
10.1103/PhysRevLett.95.130604
Z Yan, SV Buldyrev, N Giovambattista, PG Debenedetti, HE Stanley Phys Rev E 73, 051204. (2006). / Phys Rev E by Yan Z (2006)
10.1038/35053024
10.1063/1.464103
10.1063/1.1379576
10.1103/PhysRevLett.24.1284
10.1063/1.434904
10.1016/S0378-4371(97)00246-X
10.1103/PhysRevLett.81.4895
10.1021/j100164a066
10.1016/S0378-4371(01)00566-0
L Xu, SV Buldyrev, CA Angell, HE Stanley Phys Rev E 74, 031108. (2006). / Phys Rev E by Xu L (2006)
10.1103/PhysRevLett.91.138103
DC Rapaport The Art of Molecular Dynamics Simulation (Cambridge Univ Press, Cambridge, UK, 1997). / The Art of Molecular Dynamics Simulation by Rapaport DC (1997)
SI Sandler Chemical, Biochemical, Engineering Thermodynamics (Wiley, 4th Ed, New York, 2006). / Chemical, Biochemical, Engineering Thermodynamics by Sandler SI (2006)
10.1002/aic.690420531
10.1016/S0378-3812(01)00520-9
10.1002/aic.690310304
10.1002/aic.690430226
10.1021/jp054556q
10.1073/pnas.0507870102
10.1016/S0301-4622(99)00018-6
10.1021/jp981627v
10.1021/ja01071a023
AY Grosberg, AR Khokhlov Giant Molecules (Academic, London, 1997). / Giant Molecules by Grosberg AY (1997)
M Rubinstein, RH Colby Polymer Physics (Oxford Univ Press, Oxford, 2003). (10.1093/oso/9780198520597.001.0001) / Polymer Physics by Rubinstein M (2003)
10.1103/PhysRevLett.97.177802
10.1103/PhysRevE.76.051201
10.1063/1.1734110
D Frankel, B Smit Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, 1996). / Understanding Molecular Simulation: From Algorithms to Applications by Frankel D (1996)
10.1080/00268978700101491
10.1063/1.1730376
10.1088/0305-4470/11/8/008

Dates

Type	When
Created	17 years, 8 months ago (Dec. 11, 2007, 11:47 p.m.)
Deposited	1 year, 6 months ago (Feb. 20, 2024, 3:55 a.m.)
Indexed	3 months ago (May 23, 2025, 2:42 p.m.)
Issued	17 years, 8 months ago (Dec. 18, 2007)
Published	17 years, 8 months ago (Dec. 18, 2007)
Published Online	17 years, 8 months ago (Dec. 18, 2007)
Published Print	17 years, 8 months ago (Dec. 18, 2007)

Funders 0

None

BibTeX

@article{Buldyrev_2007, title={Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths}, volume={104}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.0708427104}, DOI={10.1073/pnas.0708427104}, number={51}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Buldyrev, Sergey V. and Kumar, Pradeep and Debenedetti, Pablo G. and Rossky, Peter J. and Stanley, H. Eugene}, year={2007}, month=dec, pages={20177–20182} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        5,
        23
      ]
    ],
    "date-time": "2025-05-23T18:42:31Z",
    "timestamp": 1748025751766
  },
  "reference-count": 64,
  "publisher": "Proceedings of the National Academy of Sciences",
  "issue": "51",
  "content-domain": {
    "domain": [
      "www.pnas.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2007,
        12,
        18
      ]
    ]
  },
  "abstract": "<jats:p>We examine by molecular dynamics simulation the solubility of small apolar solutes in a solvent whose particles interact via the Jagla potential, a spherically symmetric ramp potential with two characteristic lengths: an impenetrable hard core and a penetrable soft core. The Jagla fluid has been recently shown to possess water-like structural, dynamic, and thermodynamic anomalies. We find that the solubility exhibits a minimum with respect to temperature at fixed pressure and thereby show that the Jagla fluid also displays water-like solvation thermodynamics. We further find low-temperature swelling of a hard-sphere chain dissolved in the Jagla fluid and relate this phenomenon to cold unfolding of globular proteins. Our results are consistent with the possibility that the presence of two characteristic lengths in the Jagla potential is a key feature of water-like solvation thermodynamics. The penetrable core becomes increasingly important at low temperatures, which favors the formation of low-density, open structures in the Jagla solvent.</jats:p>",
  "DOI": "10.1073/pnas.0708427104",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2007,
        12,
        12
      ]
    ],
    "date-time": "2007-12-12T04:47:53Z",
    "timestamp": 1197434873000
  },
  "page": "20177-20182",
  "update-policy": "http://dx.doi.org/10.1073/pnas.cm10313",
  "source": "Crossref",
  "is-referenced-by-count": 88,
  "title": "Water-like solvation thermodynamics in a spherically symmetric solvent model with two characteristic lengths",
  "prefix": "10.1073",
  "volume": "104",
  "author": [
    {
      "given": "Sergey V.",
      "family": "Buldyrev",
      "sequence": "first",
      "affiliation": [
        {
          "name": "*Department of Physics, Yeshiva University, 500 West 185th Street, New York, NY 10033;"
        }
      ]
    },
    {
      "given": "Pradeep",
      "family": "Kumar",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Polymer Studies and Department of Physics, Boston University, Boston, MA 02215;"
        }
      ]
    },
    {
      "given": "Pablo G.",
      "family": "Debenedetti",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Princeton University, Princeton, NJ 08544-5263; and"
        }
      ]
    },
    {
      "given": "Peter J.",
      "family": "Rossky",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry and Biochemistry, University of Texas, Austin, TX 78712-1167"
        }
      ]
    },
    {
      "given": "H. Eugene",
      "family": "Stanley",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Center for Polymer Studies and Department of Physics, Boston University, Boston, MA 02215;"
        }
      ]
    }
  ],
  "member": "341",
  "published-online": {
    "date-parts": [
      [
        2007,
        12,
        18
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_3_3_1_2",
      "volume-title": "Water: A Matrix for Life",
      "author": "Franks F",
      "year": "2000",
      "unstructured": "F Franks Water: A Matrix for Life (Royal Society of Chemistry, 2nd Ed, Cambridge, UK, 2000).",
      "edition": "2"
    },
    {
      "key": "e_1_3_3_2_2",
      "volume-title": "The Structure and Properties of Water",
      "author": "Eisenberg D",
      "year": "1969",
      "unstructured": "D Eisenberg, W Kauzmann The Structure and Properties of Water (Oxford Univ Press, New York, 1969)."
    },
    {
      "key": "e_1_3_3_3_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/15/45/R01"
    },
    {
      "key": "e_1_3_3_4_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1595053"
    },
    {
      "key": "e_1_3_3_5_2",
      "volume-title": "The Hydrophobic Effect: Formation of Micelles and Biological Membranes",
      "author": "Tanford C",
      "year": "1980",
      "unstructured": "C Tanford The Hydrophobic Effect: Formation of Micelles and Biological Membranes (Wiley, 2nd Ed, New York, 1980).",
      "edition": "2"
    },
    {
      "key": "e_1_3_3_6_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0065-3233(08)60608-7"
    },
    {
      "key": "e_1_3_3_7_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1436479"
    },
    {
      "key": "e_1_3_3_8_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0065-3233(08)60377-0"
    },
    {
      "key": "e_1_3_3_9_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.3109/10409239009090612"
    },
    {
      "key": "e_1_3_3_10_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00651970"
    },
    {
      "key": "e_1_3_3_11_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.435308"
    },
    {
      "key": "e_1_3_3_12_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/bi00483a001"
    },
    {
      "key": "e_1_3_3_13_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.77.4966"
    },
    {
      "key": "e_1_3_3_14_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.93.17.8951"
    },
    {
      "key": "e_1_3_3_15_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.95.4.1552"
    },
    {
      "key": "e_1_3_3_16_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp982873"
    },
    {
      "key": "e_1_3_3_17_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp984327m"
    },
    {
      "key": "e_1_3_3_18_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0006-3495(99)76920-1"
    },
    {
      "key": "e_1_3_3_19_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1146/annurev.physchem.53.090401.093500"
    },
    {
      "key": "e_1_3_3_20_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.0504089102"
    },
    {
      "key": "e_1_3_3_21_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/RevModPhys.78.159"
    },
    {
      "key": "e_1_3_3_22_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.0605139104"
    },
    {
      "key": "e_1_3_3_23_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/10409230290771456"
    },
    {
      "key": "e_1_3_3_24_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/b304038k"
    },
    {
      "key": "e_1_3_3_25_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.94.217802"
    },
    {
      "key": "e_1_3_3_26_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/b506207a"
    },
    {
      "key": "e_1_3_3_27_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.73.1632"
    },
    {
      "key": "e_1_3_3_28_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.479540"
    },
    {
      "key": "e_1_3_3_29_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevE.58.1478"
    },
    {
      "key": "e_1_3_3_30_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.480241"
    },
    {
      "key": "e_1_3_3_31_2",
      "volume": "72",
      "author": "Kumar P",
      "year": "2005",
      "unstructured": "P Kumar, SV Buldyrev, F Sciortino, E Zaccarelli, HE Stanley Phys Rev E 72, 021501. (2005).",
      "journal-title": "Phys Rev E"
    },
    {
      "key": "e_1_3_3_32_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.95.130604"
    },
    {
      "key": "e_1_3_3_33_2",
      "volume": "73",
      "author": "Yan Z",
      "year": "2006",
      "unstructured": "Z Yan, SV Buldyrev, N Giovambattista, PG Debenedetti, HE Stanley Phys Rev E 73, 051204. (2006).",
      "journal-title": "Phys Rev E"
    },
    {
      "key": "e_1_3_3_34_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/35053024"
    },
    {
      "key": "e_1_3_3_35_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.464103"
    },
    {
      "key": "e_1_3_3_36_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1379576"
    },
    {
      "key": "e_1_3_3_37_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.24.1284"
    },
    {
      "key": "e_1_3_3_38_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.434904"
    },
    {
      "key": "e_1_3_3_39_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0378-4371(97)00246-X"
    },
    {
      "key": "e_1_3_3_40_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.81.4895"
    },
    {
      "key": "e_1_3_3_41_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/j100164a066"
    },
    {
      "key": "e_1_3_3_42_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0378-4371(01)00566-0"
    },
    {
      "key": "e_1_3_3_43_2",
      "volume": "74",
      "author": "Xu L",
      "year": "2006",
      "unstructured": "L Xu, SV Buldyrev, CA Angell, HE Stanley Phys Rev E 74, 031108. (2006).",
      "journal-title": "Phys Rev E"
    },
    {
      "key": "e_1_3_3_44_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.91.138103"
    },
    {
      "key": "e_1_3_3_45_2",
      "volume-title": "The Art of Molecular Dynamics Simulation",
      "author": "Rapaport DC",
      "year": "1997",
      "unstructured": "DC Rapaport The Art of Molecular Dynamics Simulation (Cambridge Univ Press, Cambridge, UK, 1997)."
    },
    {
      "key": "e_1_3_3_46_2",
      "volume-title": "Chemical, Biochemical, Engineering Thermodynamics",
      "author": "Sandler SI",
      "year": "2006",
      "unstructured": "SI Sandler Chemical, Biochemical, Engineering Thermodynamics (Wiley, 4th Ed, New York, 2006).",
      "edition": "4"
    },
    {
      "key": "e_1_3_3_47_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/aic.690420531"
    },
    {
      "key": "e_1_3_3_48_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0378-3812(01)00520-9"
    },
    {
      "key": "e_1_3_3_49_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/aic.690310304"
    },
    {
      "key": "e_1_3_3_50_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/aic.690430226"
    },
    {
      "key": "e_1_3_3_51_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp054556q"
    },
    {
      "key": "e_1_3_3_52_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1073/pnas.0507870102"
    },
    {
      "key": "e_1_3_3_53_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/S0301-4622(99)00018-6"
    },
    {
      "key": "e_1_3_3_54_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp981627v"
    },
    {
      "key": "e_1_3_3_55_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja01071a023"
    },
    {
      "key": "e_1_3_3_56_2",
      "volume-title": "Giant Molecules",
      "author": "Grosberg AY",
      "year": "1997",
      "unstructured": "AY Grosberg, AR Khokhlov Giant Molecules (Academic, London, 1997)."
    },
    {
      "key": "e_1_3_3_57_2",
      "doi-asserted-by": "crossref",
      "DOI": "10.1093/oso/9780198520597.001.0001",
      "volume-title": "Polymer Physics",
      "author": "Rubinstein M",
      "year": "2003",
      "unstructured": "M Rubinstein, RH Colby Polymer Physics (Oxford Univ Press, Oxford, 2003)."
    },
    {
      "key": "e_1_3_3_58_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.97.177802"
    },
    {
      "key": "e_1_3_3_59_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevE.76.051201"
    },
    {
      "key": "e_1_3_3_60_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1734110"
    },
    {
      "key": "e_1_3_3_61_2",
      "volume-title": "Understanding Molecular Simulation: From Algorithms to Applications",
      "author": "Frankel D",
      "year": "1996",
      "unstructured": "D Frankel, B Smit Understanding Molecular Simulation: From Algorithms to Applications (Academic, San Diego, 1996)."
    },
    {
      "key": "e_1_3_3_62_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978700101491"
    },
    {
      "key": "e_1_3_3_63_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1730376"
    },
    {
      "key": "e_1_3_3_64_2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0305-4470/11/8/008"
    }
  ],
  "container-title": "Proceedings of the National Academy of Sciences",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pnas.org/doi/pdf/10.1073/pnas.0708427104",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        20
      ]
    ],
    "date-time": "2024-02-20T08:55:19Z",
    "timestamp": 1708419319000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pnas.org/doi/full/10.1073/pnas.0708427104"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2007,
        12,
        18
      ]
    ]
  },
  "references-count": 64,
  "journal-issue": {
    "issue": "51",
    "published-print": {
      "date-parts": [
        [
          2007,
          12,
          18
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1073/pnas.0708427104"
  ],
  "URL": "http://dx.doi.org/10.1073/pnas.0708427104",
  "relation": {},
  "ISSN": [
    "0027-8424",
    "1091-6490"
  ],
  "subject": [],
  "container-title-short": "Proc. Natl. Acad. Sci. U.S.A.",
  "published": {
    "date-parts": [
      [
        2007,
        12,
        18
      ]
    ]
  },
  "assertion": [
    {
      "value": "2007-08-22",
      "order": 0,
      "name": "received",
      "label": "Received",
      "group": {
        "name": "publication_history",
        "label": "Publication History"
      }
    },
    {
      "value": "2007-12-18",
      "order": 2,
      "name": "published",
      "label": "Published",
      "group": {
        "name": "publication_history",
        "label": "Publication History"
      }
    }
  ]
}