Non-polarizable force field of water based on the dielectric constant: TIP4P/ε

Journal of Physical Chemistry B

Volumn 118, Issue 5, 2014, Pages 1263-1272

  Fuentes Azcatl, Raúl ^a   Alejandre, José ^a  

^a DEPARTAMENTO DE QUÍMICA   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ANOMALIES OF WATERS; COMPUTATIONAL COSTS; LENNARD-JONES PARAMETERS; MOLECULAR DIPOLE MOMENT; MOLECULAR DYNAMICS SIMULATIONS; ROOM TEMPERATURE; STATIC DIELECTRIC CONSTANTS; TEMPERATURE OF MAXIMUM DENSITIES;

DIPOLE MOMENT; MOLECULAR DYNAMICS; THERMODYNAMICS;

TEMPERATURE;

WATER;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PRESSURE; SHEAR STRENGTH; TEMPERATURE; THERMODYNAMICS;

MOLECULAR DYNAMICS SIMULATION; PRESSURE; SHEAR STRENGTH; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 84893873498     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp410865y     Document Type: Article

References (42)

1. Guillot, G. A Reappraisal of What We Have Learnt During Three Decades of Computer Simulations on Water J. Mol. Liq. 2002, 101, 219-260
2. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
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, 926-935
4. Abascal, J. L. F.; Vega, C. A. Relation Between the Melting Temperature and the Temperature of Maximum Density for the Most Common Models of Water J. Chem. Phys. 2005, 123, 144504-144512
5. 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, 251-276
6. Abascal, J. L. F.; Vega, C. A General Purpose Model for the Condensed Phases of Water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505-234517
7. 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, 8910-8922
8. Vega, C.; Abascal, J. L. F. Simulating Water with Rigid Non-Polarizable Models: A General Perspective Phys. Chem. Chem. Phys. 2011, 13, 19663-19688
9. Alejandre, J.; Chapela, G. A.; Saint-Martin, H.; Mendoza, N. A Non-Polarizable Model of Water that Yields the Dielectric Constant and the Density Anomalies of the Liquid: TIP4Q Phys. Chem. Chem. Phys. 2011, 13, 19728-19741
10. Abascal, J. L. F.; Vega, C. Dipole-Quadrupole Force Ratios Determine the Ability of Potential Models to Describe the Phase Diagram of Water Phys. Rev. Lett. 2007, 98, 237801-237805
11. Abascal, J. L. F.; Vega, C. Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained From Computer Simulation J. Phys. Chem. C 2007, 111, 15811-15822
12. Wang, L.-P.; Head-Gordon, T.; Ponder, J. W.; Ren, P.; Chodera, J. D.; Eastman, P. K.; Martinez, J. T.; Pande, V. S. Systematic Improvement of a Classical Molecular Model of Water J. Phys. Chem. B 2013, 117, 9956-9972
13. Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. Development of an Improved Four-site Water Model for Biomolecular Simulations: TIP4P-Ew J. Chem. Phys. 2004, 120, 9665-9678
14. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
15. Alejandre, J.; Tildesley, D. J.; Chapela, G. A. Molecular Dynamics Simulation of the Orthobaric Densities and Surface Tension of Water J. Chem. Phys. 1995, 102, 4574-4583
16. Abascal, J. L. F.; Sanz, E.; Fernández, R. G.; Vega, C. A Potential Model for the Study of Ices and Amorphous Water: TIP4P/Ice J. Chem. Phys. 2005, 122, 234511-234520
17. Fernández, R. G.; Abascal, J. L. F.; Vega, C. The Melting Point of Ice I for Common Water Models Calculated from Direct Coexistence of the Solid-Liquid Interface J. Chem. Phys. 2006, 124, 144506-144518
18. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, U.K., 1987.
19. Tuckerman, M. E.; Liu, Y.; Ciccotti, G.; Martyna, G. J. Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian Phase Space Principles to Non-Hamiltonian Systems J. Chem. Phys. 2001, 115, 1678-1702
20. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A Linear Constraint Solver for Molecular Simulations J. Comput. Chem. 1997, 18, 1463-1472
21. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A Smooth Particle Mesh Ewald Method J. Chem. Phys. 1995, 103, 8577-8593
22. Zubillaga, R. A.; Labastida, A.; Cruz, B.; Martínez, J. C.; S'nchez, E.; Alejandre, J. Surface Tension of Organic Liquids Using the OPLS/AA Force Field J. Chem. Theory Comput. 2013, 9, 1611-1615
23. López-Lemus, J.; Alejandre, J. Thermodynamic and Transport Properties of Simple Fluids Using Lattice Sums: Bulk Phases and Liquid-Vapour Interface Mol. Phys. 2002, 100, 2983-2992
24. Orea, P.; López-Lemus, J.; Alejandre, J. Oscillatory Surface Tension Due to Finite-Size Effects J. Chem. Phys. 2005, 123, 114702-114708
25. Alejandre, J.; Chapela, G. A. The Surface Tension of TIP4P/2005 Water Model Using the Ewald Sums for the Dispersion Interactions J. Chem. Phys. 2010, 132, 014701-014707
26. Neumann, M. Dipole Moment Fluctuation Formulas in Computer Simulations of Polar Systems Mol. Phys. 1983, 50, 841-845
27. Pedro Fernández Prini; International Association for the Properties of Water and Steam; http://www.iapws.org/relguide/IF97-Rev.pdf, 2007, (accessed Sept 1, 2013).
28. Pi, H. L.; Aragones, J. L.; Vega, C.; Noya, E. G.; Abascal, J. L. F.; Gonzalez, M. A.; McBride, C. Anomalies in Water as Obtained From Computer Simulations of the TIP4P/2005 Model: Density Maxima, and Density, Isothermal Compressibility and Heat Capacity Minima Mol. Phys. 2009, 107, 365-374
29. Kell, G. S. Density, Thermal Expansivity, and Compressibility of Liquid Water from 0" to 150C: Correlations and Tables for Atmospheric Pressure and Saturation Reviewed and Expressed on 1968 Temperature Scale J. Chem. Eng. Data 1975, 20, 97-105
30. Wagner, W.; Pruss, A. The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use J. Phys. Chem. Ref. Data 2002, 31, 387
31. Gillen, K. T.; Douglas, D. C.; Hoch, M. J. R. Self Diffusion in Liquid Water to 31C J. Chem. Phys. 1972, 57, 5117-5119
32. Gonzalez, M. A.; Abascal, J. L. F. The Shear Viscosity of Rigid Water Models J. Chem. Phys. 2010, 132, 096101-096102
33. Harris, K. R.; Woolf, L. A. Temperature and Volume Dependence of the Viscosity of Water and Heavy Water at Low Temperatures J. Chem. Eng. Data 2004, 49, 1064-1069
34. Soper, A. K. The Radial Distribution Functions of Water and Ice from 220 to 673 K and at Pressures up to 400 MPa Chem. Phys. 2000, 258, 121-137
35. Lemmon, E. W.; McLinden, M. O.; Friend, D. G. Thermophysical Properties of Fluid Systems, NIST Chemistry WebBook, NIST Standard Reference Database; Linstrom, P.J.; Mallard, W.G., Eds.; 2005,; http://webbook.nist.gov (accessed July 1, 2013).
36. Brown, D.; Neyeret, S. A General Pressure Tensor Calculation for Molecular Dynamics Simulations Mol. Phys. 1995, 84, 577-601
37. Vega, C.; de Miguel, E. Surface Tension of the Most Popular Models of Water by Using the Test-Area Simulation Method J. Chem. Phys. 2007, 126, 154707-154719
38. Hayward, J. A.; Reimers, J. R. Unit Cells for the Simulation of Hexagonal Ice J. Chem. Phys. 1997, 106, 1518-1531
39. Feistel, R.; Wagner, W. A New Equation of State for H2O Ice Ih J. Phys. Chem. Ref. Data 2006, 35, 1021-1047
40. Noya, E. G.; Menduiña, C.; Aragonez, J. L.; Vega, C. Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained From Computer Simulation J. Phys. Chem. C 2007, 111, 15877-15888
41. McBride, C.; Vega, C.; Noya, E. G.; Ramirez, R.; Sese, L. M. Quantum Contributions in the Ice Phases: The Path to a New Empirical Model for Water TIP4PQ/2005 J. Chem. Phys. 2009, 131, 024506-024520
42. Aragones, J. L.; MacDowell, L. G.; Vega, C. Dielectric Constant of Ices and Water: A Lesson About Water Interactions J. Phys. Chem. A 2010, 115, 5745-5758