Thermodynamic, diffusional, and structural anomalies in rigid-body water models

Journal of Physical Chemistry B

Volumn 115, Issue 21, 2011, Pages 6935-6945

  Agarwal, Manish ^a   Alam, Mohammad Parvez ^a   Chakravarty, Charusita ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY DELHI   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; PHASE DIAGRAMS; TEMPERATURE;

ANOMALOUS BEHAVIOR; ANOMALOUS REGIONS; COARSE GRAINED MODELS; CRYSTALLINE PHASIS; DENSITY ANOMALIES; DENSITY REGIME; DIFFUSIVITIES; HIGH-DENSITY LIMIT; LIQUID STATE; LOWER PRESSURES; MAXIMUM DENSITY; MELTING LINE; ONSET TEMPERATURE; RIGID BODY; STRUCTURAL ANOMALY; WATER MODELS;

LIQUIDS;

EID: 79957589863     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp110695t     Document Type: Article

References (73)

1. Leach, A. R. Molecular Modelling: Princliples and Applications; Addison Wesley Longman: England, 1996.
2. Dill, K. A.; Truskett, T. M.; Vlachy, V.; Hribar-Lee, B. Modeling water, the hydrophobic effect, and ion solvation Annu. Rev. Biophys. Biomol. Struct. 2005, 34, 173-199 (Pubitemid 40851993)
3. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926
4. Debenedetti, P. G. Supercooled and glassy water J. Phys.: Condens. Matter 2003, 15, R1669
5. Errington, J. R.; Debenedetti, P. G. Relationship between structural order and the anomalies of liquid water Nature 2001, 409, 318
6. Scala, A.; Starr, F. W.; Nave, E. L.; Sciortino, F.; Stanley, H. E. Configurational entropy and diffusivity of supercooledwater Nature 2000, 406, 166
7. Sharma, R.; Agarwal, M.; Chakravarty, C. Estimating entropy of liquids from atom-atom radial distribution functions: Silica, beryllium fluoride and water Mol. Phys. 2008, 106, 1925
8. Vega, C.; Abascal, J. L. F. A general purpose model for the condensed phases of water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505
9. Vega, C.; Abascal, J. L. F. Relation between the melting temperature and the temperature of maximum density for the most common models of water J. Chem. Phys. 2005, 123, 144504
10. Vega, C.; Sanz, E.; Abascal, J. L. F.; Noya, E. G. Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins J. Phys.: Condens. Mater. 2008, 20, 153101
11. Vega, C.; Abascal, J. L. F.; Conde, M. M.; Aragones, J. L. What ice can teach us about water interactions: a critical comparison of the performance of different water models Faraday Discuss. 2009, 141, 251
12. Paschek, D. Temperature dependence of the hydrophobic hydration and interaction of simple solutes: An examination of five popular water models J. Chem. Phys. 2004, 20, 6674
13. Lynden-Bell, R. M.; Head-Gordon, T. Solvation in modified water models: towards understanding hydrophobic effects Mol. Phys. 2006, 104, 3593
14. Nutt, D. R.; Smith, J. C. Molecular dynamics simulations of proteins: Can the explicit water model be varied? J. Chem. Theory Comput. 2007, 3, 1550
15. Chatterjee, S.; Debenedetti, P. G.; Stillinger, F. H.; Lynden-Bell, R. M. A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models J. Chem. Phys. 2008, 128, 124511
16. Agarwal, M.; Kushwaha, H. R.; Chakravarty, C. Local order, energy, and mobility of water molecules in thehydration shell of small peptides J. Phys. Chem. B 2010, 114, 651
17. Molinero, V.; Moore, E. B. Water modeled as an intermediate element between carbon and silicon J. Phys. Chem. B 2009, 113, 4008
18. Chaimovich, A.; Shell, M. S. Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy Phys. Chem. Chem. Phys. 2009, 11, 1901
19. Sharma, R.; Chakraborty, S. N.; Chakravarty, C. Entropy, diffusivity, and structural order in liquids with waterlike anomalies J. Chem. Phys. 2006, 125, 204501
20. 2 J. Chem. Phys. 2007, 127, 164502
21. Agarwal, M.; Chakravarty, C. Waterlike structural and excess entropy anomalies in liquid beryllium fluoride J. Phys. Chem. B 2007, 111, 13294
22. de Oliveira, A. B.; Franzese, G.; Netz, P. A.; Barbosa, M. C. Waterlike hierarchy of anomalies in a continuous spherical shouldered potential J. Chem. Phys. 2008, 128, 064901
23. Mittal, J.; Errington, J. R.; Truskett, T. M. Relationship between thermodynamics and dynamics of supercooled liquids J. Chem. Phys. 2006, 125, 076102
24. Mittal, J.; Errington, J. R.; Truskett, T. M. Erratum: "Relationship between thermodynamics and dynamics of supercooled liquids J. Chem. Phys. 2010, 132, 169904
25. J. Chem. Phys. 2006, 125, 076102.
26. Mittal, J.; Errington, J. R.; Truskett, T. M. Quantitative link between single-particle dynamics and static structure of supercooled liquids J. Phys. Chem. B 2006, 110, 18147
27. Errington, J. R.; Truskett, T. M.; Mittal, J. Excess-entropy-based anomalies for a waterlike fluid J. Chem. Phys. 2006, 125, 244502
28. Yan, Z.; Buldyrev, S. V.; Stanley, H. E. Relation of water anomalies to the excess entropy Phys. Rev. E 2008, 78, 051201
29. 2O J. Chem. Phys. 2010, 132, 234507
30. Agarwal, M.; Singh, M.; Sharma, R.; Alam, M. P.; Chakravarty, C. Relationship between structure, entropy and diffusivity inwater and water-like liquids J. Phys. Chem. B 2010, 114, 6995
31. Chopra, R.; Truskett, T. M.; Errington, J. R. On the use of excess entropy scaling to describe the dynamic properties of water J. Phys. Chem. B 2010, 114, 10558-10566
32. Rosenfeld, Y. Relation between transport coefficients and the internal entropy of simple systems Phys. Rev. A 1977, 15, 2545
33. Rosenfeld, Y. A quasi-universal scaling law for atomic transport in simple fluids J. Phys.: Condens. Matter 1999, 11, 5415
34. Dzugutov, M. A universal scaling law for atomic diffusion in condensed matter Nature (London) 1996, 381, 137
35. Hoyt, J. J.; Asta, M.; Sadigh, B. Test of the universal scaling law for the diffusion coefficient in liquid metals Phys. Rev. Lett. 2000, 85, 594
36. Green, H. S. The Molecular Theory of Fluids; North-Holland: Amsterdam, 1952.
37. Baranyai, A.; Evans, D. J. Direct entropy calculation from computer simulation of liquids Phys. Rev. A 1989, 40, 3817
38. Laird, B. B.; Haymet, A. D. J. Calculation of entropy from multiparticle correlation functions Phys. Rev. A 1992, 45, 5680
39. Hernando, J. A. Thermodynamic potentials and distribution functions i. a general expression for the entropy Mol. Phys. 1990, 69, 319
40. Krekelberg, W. P.; Mittal, J.; Ganesan, V.; Truskett, T. M. Structural anomalies of fluids: Origins in second and higher coordination shells Phys. Rev. E 2008, 77, 041201
41. Soper, A. K. Probing the structure of water around biological molecules: concepts, constructs and consequences Phys. B 2000, 276, 12
42. Soper, A. K. Tests of the empirical potential structure refinement method and a new method of application to neutron diffraction data on water Mol. Phys. 2001, 99, 1503
43. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269
44. Mahoney, M. W.; Jorgensen, W. L. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions J. Chem. Phys. 2000, 112, 8910
45. Neria, E.; Fischer, S.; Karplus, M. Simulation of activation free energies in molecular systems J. Chem. Phys. 1996, 105, 1902
46. Smith, W.; Yong, C. W.; Rodger, P. M. DL-POLY: Application to molecular simulation Mol. Simul. 2002, 28, 385
47. Scala, A.; Starr, F. W.; Nave, E. L.; Stanley, H. E.; Sciortino, F. Free energy surface of supercooled water Phys. Rev. E 2000, 62, 8016
48. Sastry, S.; Debenedetti, P. G.; Sciortino, F.; Stanley, H. E. Singularity-free interpretation of the thermodynamics of supercooled water Phys. Rev. E 1996, 53, 6144
49. Fine, R. A.; Millero, F. J. The high pressure PVT properties of deuterium oxide J. Chem. Phys. 1975, 63, 89
50. 2) J. Chem. Phys. 2011, 134, 014502
51. Abramson, E. H. Viscosity of water measured to pressures of 6 GPa and temperatures of 300 °C Phys. Rev. E 2007, 76, 051203
52. Chau, P.-L.; Hardwick, A. J. A new order parameter for tetrahedral configurations Mol. Phys. 1998, 93, 511
53. Torquato, S.; Truskett, T.; Debenedetti, P. Is random close packing of spheres well defined? Phys. Rev. Lett. 2000, 84, 2064
54. Truskett, T. M.; Torquato, S.; Debenedetti, P. G. Towards a quantification of disorder in materials: Distinguishing equilibrium and glassy sphere packings Phys. Rev. E 2000, 62, 993
55. de Oliveira, A. B.; Netz, P. A.; Colla, T.; Barbosa, M. C. Structural anomalies for a three dimensional isotropic core-softened potential J. Chem. Phys. 2006, 125, 124503
56. Pizio, O.; Dominguez, H.; Duda, Y.; Sokolowski, S. Microscopic structure and thermodynamics of a core-softened model fluid: Insights from grand canonical monte carlo simulations and integral equations theory J. Chem. Phys. 2009, 130, 174504
57. Esposito, R.; Saija, F.; Marco Saitta, A.; Giaquinta, P. V. Entropy-based measure of structural order in water Phys. Rev. E 2006, 73 (4) 040502(R)
58. Zielkiewicz, J. Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water J. Chem. Phys. 2005, 123, 104501
59. Zielkiewicz, J. Erratum: "Structural properties of water: Comparison of the SPC, SPCE, TIP4P, and TIP5P models of water J. Chem. Phys. 2006, 124 (10) 109901
60. J. Chem. Phys. 2005, 123, 104501.
61. Kumar, P.; Buldyrev, S. V.; Stanley, H. E. A tetrahedral entropy for water Proc. Natl. Acad. Sci. 2009, 106, 22130
62. Roseneld, Y.; Tarazona, P. Density functional theory and the asymptotic high density expansion of the free energy of classical solids and fluids Mol. Phys. 1998, 95, 141
63. Tanaka, H. Thermodynamic anomaly and polyamorphism of water Euro. Phys. Lett. 2000, 50, 340
64. Tanaka, H. Simple view of waterlike anomalies of atomic liquids with directional bonding Phys. Rev. B 2002, 66, 064202
65. Molinero, V.; Sastry, S.; Angell, C. A. Tuning of tetrahedrality in a silicon potential yields a series of monatomic (metal-like) glass formers of very high fragility Phys. Rev. Lett. 2006, 97, 075701
66. Brazhkin, V. V.; Lyapin, A. G. High-pressure phase transformations in liquids and amorphous solids J. Phys.: Condens. Matter 2003, 15, 6059
67. Vega, C.; Conde, M. M.; McBride, C.; Abascal, J. L. F.; Noya, E. G.; Ramirez, R.; Sese, L. M. Heat capacity of water: A signature of nuclear quantum effects J. Chem. Phys. 2010, 132, 046101
68. Noya, E. G.; Vega, C.; Sese, L. M.; Ramirez, R. Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model J. Chem. Phys. 2009, 131, 124518
69. Habershon, S.; Markland, T. E.; Manolopoulos, D. E. Competing quantum effects in the dynamics of a flexible water model J. Chem. Phys. 2009, 131, 024501
70. Chakravarty, C. Hybrid monte carlo implementation of the fourier path integral algorithm J. Chem. Phys. 2005, 123, 024104
71. Louis, A. A. Beware of density dependent pair potentials J. Phys.: Condens. Matter 2002, 14, 9187
72. Johnson, M. E.; Head-Gordon, T.; Louis, A. A. Represntability problems for coarsed-grained water potentials J. Chem. Phys. 2007, 126, 144509
73. Head-Gordon, T.; Stillinger, F. H. An orientational perturbation theory for pure liquid water J. Chem. Phys. 1993, 98, 3313