Properties of heavy water in the temperature range T = 223 K to 373 K from molecular dynamics simulation using the simple point charge/heavy water (SPC/HW) model

Journal of Chemical and Engineering Data

Volumn 57, Issue 6, 2012, Pages 1751-1758

  Bandyopadhyay, Dibyendu ^a   Mohan, Sadhana ^a   Ghosh, Swapan K ^a   Choudhury, Niharendu ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

HEAT OF VAPORIZATION; HYDROGEN BOND DISTRIBUTION; ISOTHERMAL COMPRESSIBILITY; MOLECULAR DYNAMICS SIMULATIONS; RADIAL DISTRIBUTION FUNCTIONS; SIMPLE POINT CHARGE; TEMPERATURE RANGE; THERMODYNAMIC AND STRUCTURAL PROPERTIES;

EXPERIMENTS; HYDROGEN BONDS; ISOTHERMS; MOLECULAR DYNAMICS;

COMPUTER SIMULATION;

EID: 84862273967     PISSN: 00219568     EISSN: 15205134     Source Type: Journal    
DOI: 10.1021/je300064f     Document Type: Article

References (57)

1. Grigera, J. R. An effective pair potential for heavy water J. Chem. Phys. 2001, 114, 8064-8065
2. Gerasimov, A. S.; Kiselev, G. V.; Myrtsymova, L. A.; Zaritskaya, T. S. From Research to solutions Abstr. Int. Conf. Back-End Fuel Cycle: Paris 2001, 1, 171-172
3. 1H HR-MAS NMR spectroscopy for the study of structures and associations of organic components at the solid-aqueous interface of a whole soil Environ. Sci. Technol. 2001, 35, 3321-3325
4. Finney, J. L.; Hallbrucker, A.; Kohl, I.; Soper, A. K.; Bowron, D. T. Structures of high and low density amorphous ice by neutron diffraction Phys. Rev. Lett. 2002, 88, 225503
5. Zeidler, A.; Salmon, P. S.; Fischer, H. E.; Neuefeind, J. C.; Simonson, J. M.; Lemmel, H.; Rauch, H.; Markland, T. E. Oxygen as a site specific probe of the structure of water and oxide materials Phys. Rev. Lett. 2011, 107, 145501
6. Gardner, J. L.; Turner, S. M.; Bautista, A.; Lindwall, G.; Awada, M.; Hellerstein, M. K. Measurement of liver collagen synthesis by heavy water labeling: effects of profibrotic toxicants and antifibrotic interventions Am. J. Physiol. Gastrointest. Liver Physiol. 2007, 292, 1695-1704
7. Guzzi, R.; Arcangeli, C.; Bizzarri, A. R. A molecular dynamics simulation study of the solvent isotope effect on copper plastocyanin Biophys. Chem. 1999, 82, 9-12
8. Mills, R. Self diffusion in normal and heavy water in the range 1-45° J. Phys. Chem. 1973, 77, 685-688
9. Vidulich, G. A.; Evans, D. F.; Kay, R. L. The dielectric constant of water and heavy water between 0 to 40° J. Phys. Chem. 1967, 71, 656-662
10. Kumar, P.; Buldyrev, S. V.; Stanley, H. E. A tetrahedral entropy for water Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 22130-22134
11. Wu, Y.; Tepper, H. L.; Voth, G. A. Flexible simple point-charge water model with improved liquid-state properties J. Chem. Phys. 2006, 124, 024503
12. Jorgenson, W. L.; Jenson, C. Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte carlo simulations: Seeking Temperatures of maximum density J. Comput. Chem. 1998, 19, 1179-1186
13. Jorgenson, W. L.; Madura, J. D. Temperature and size dependence for Monte Carlo simulation of TIP4P water Mol. Phys. 1985, 56, 1381-1392
14. 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
15. Hansen, J. P.; McDonald, I. R. Theory of Simple Liquids, 2 nd ed.; Academic Press: London, 1986.
16. 2O: A Comparative simulation study J. Chem. Phys. 1993, 99, 3049-3058
17. Soper, A. K.; Ricci, M. A. Structures of high-density and low-density water Phys. Rev. Lett. 2000, 84, 2881-2884
18. Poole, P. H.; Sciortino, F.; Grade, T.; Stanley, H. E.; Angell, C. A. Effect of hydrogen bonds on the thermodynamic behavior of liquid water Phys. Rev. Lett. 1994, 73, 1632-1635
19. Tomberli, B.; Benmore, C. J.; Egelstaff, P. A.; Neuefeind, J.; Honkimaki, V. Isotopic quantum effect in water structure measured with high energy photon diffraction J. Phys.: Condens. Matter 2000, 12, 2597-2612
20. Guillot, B.; Guissani, Y. Hydrogen-bonding in light and heavy water under normal and extreme condition Fluid Phase Equilib. 1998, 150-151, 19-32
21. Miller, T. F.; Manolopoulos, D. E. Quantum diffusion in liquid water from ring polymer molecular dynamics J. Chem. Phys. 2005, 123, 154504
22. Paesani, F.; Voth, G. A. Quantum effects strongly influence the surface premelting of ice J. Phys. Chem. 2008, 112C, 324-327
23. Pena, L. H.; Kusalik, P. G. Quantum effects in liquid water and ice: Model dependence J. Chem. Phys. 2006, 125, 054512
24. 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
25. Steinbach, P. J.; Brooks, B. R. Protein hydration elucidated by molecular dynamics simulation Proc. Natl. Acad. Sci. U.S.A. 1993, 90, 9135-9139
26. Matubayasi, N. Matching-mismatching of water geometry and hydrophobic hydration J. Am. Chem. Soc. 1994, 116, 1450-1456
27. Shiga, M.; Shinoda, W. Calculation of heat capacities of light and heavy water by path integral molecular dynamics J. Chem. Phys. 2005, 123, 134502
28. Herrero, C. P.; Ramirez, R. Isotope effects in ice Ih: A path-integral simulation J. Chem. Phys. 2011, 134, 094510
29. Noya, E. G.; Vega, C.; Sese, L. M.; Ramirez, R. J. Quantum effects on the maximum in density of water as described by the TIP4Q/2005 model Chem. Phys. 2009, 131, 124518
30. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials J. Phys. Chem. 1987, 91, 6269-6271
31. Habershon, S.; Markland, T. E.; Manolopoulo, D. E. Competing quantum effects in the dynamics of a flexible water model J. Chem. Phys. 2009, 131, 24501
32. Pena, L. H.; Kusalik, P. G. Quantum effects in light and heavy liquid water: A rigid-body centroid molecular dynamics study J. Chem. Phys. 2004, 121, 5992-6002
33. Temperature dependence of quantum effects in liquid water. J. Am. Chem. Soc. 2005, 127, 5246.
34. 2O J. Chem. Phys. 1985, 82, 5164
35. Wallqvist, A.; Berne, B. J. Path integral simulation for pure water Chem. Phys. Lett. 1985, 117, 214-219
36. Paesani, F.; Zhang, W.; Case, D. A.; Cheatham, T. E.; Voth, G. A. An accurate and simple quantum model for liquid water J. Chem. Phys. 2006, 125, 184507
37. Paesani, F.; Iuchi, S.; Voth, G. A. Quantum effects in liquid water and ab-intio based polarizable force field J. Chem. Phys. 2007, 127, 074506
38. Guillot, B; Guissani, Y. Quantum effects in simulated water by Feynman-Hibbs approach J. Chem. Phys. 1998, 108, 10162
39. Lobaugh, J.; Voth, G. A. A quantum model for water: Equilibrium and dynamical properties J. Chem. Phys. 1997, 106, 2400
40. Smirnova, N. N.; Bykova, T. A.; Van Durme, K.; Van Mele, B. Thermodynamic properties of deuterium oxide in the temperature range from 6 to 350 K J. Chem. Thermodyn. 2006, 38, 879-883
41. Allen, M. P.; Tildesly, D. J. Computer Simulation of Liquids; Oxford Science: Oxford, 1987.
42. Andersen, H. C. RATTLE: A "velocity" version of the SHAKE algorithm for molecular dynamics calculations J. Comput. Phys. 1983, 52, 24-34
43. 2O: A comparative simulation study Phys. Rev. Lett. 1994, 73, 975-979
44. Liu, D.; Zhang, Y.; Chen, C.-C.; Mou, C.-Y.; Poole, P. H.; Chen, S.-H. Observation of the density minimum in deeply supercooled confined water Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9570-9574
45. Baez, L. A.; Clancy, P. Existence of a density maximum in extended simple point charge water J. Chem. Phys. 1994, 101, 9837-9840
46. Chandra, A. Effect of ion atmosphere on hydrogen bond dynamics in aqueous electrolyte solutions Phys. Rev. Lett. 2000, 85, 768-771
47. Dave, S. M.; Sadhukhan, H. K.; Novaro, O. A. Heavy water: properties, production and analysis; Quest: Mumbai, 1997.
48. 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
49. Crabtree, A.; Sman-Tov, M. Thermophysical properties of saturated light and heavy water for advance neutron source application, Report ORNL/TM-12322; Oak Ridge National Laboratory: Oak Ridge, TN, May 1993.
50. Angell, C. A.; Ogunl, M.; Slchlna, W. J. Heat capacity of water at extremes of supercooling and super heating J. Phys. Chem. 1982, 86, 998-1002
51. Braibanti, A.; Fiscicaro, E.; Ghiozzi, A.; Compari, C. Isobaric heat capacity and structure of water in the liquid state Thermochim. Acta 1996, 286, 51-56
52. 3CN at 298.15K Thermochim. Acta 1995, 253, 127-136
53. Walser, R.; Mark, A. E.; van Gunsteren, W. F. On the temperature and pressure dependence of a range of properties of a type of water model commonly used in high-temperature protein unfolding simulations Biophys. J. 2000, 78, 2752-2760
54. Motakabbir, K. A.; Berkowitz, M. Isothermal compressibility of SPC/E water J. Phys. Chem. 1990, 94, 8359-8362
55. Millero, F. J.; Lepple, F. K. Isothermal compressibility of deuterium oxide at various temperatures J. Phys. Chem. 1971, 54, 946
56. Aragones, J. L.; MacDowell, L. G.; Vega, C. Dielectric constant of ices and water: A lesson about water interactions J. Phys. Chem. 2011, A115, 5745-5758
57. Smith, P. E.; van Gunstern, W. F. Consistent dielectric properties of the simple point charge and extended simple point charge water model at 277 and 300 K J. Chem. Phys. 1994, 100, 3169-3174