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Original Articles

Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

, , &
Pages 591-605 | Received 20 Jan 2011, Accepted 19 Feb 2011, Published online: 08 Jun 2011

References

  • Rahman , A. 1964 . Correlations in the motion of atoms in liquid argon . Phys. Rev. , 136 ( 2A ) : A405 – A411 .
  • Metropolis , N. , Rosenbluth , A.W. , Rosenbluth , M.N. , Teller , A.H. and Teller , E. 1953 . Equation of state calculations by fast computing machines . J. Chem. Phys. , 21 ( 6 ) : 1087 – 1092 .
  • Freddolino , P.L. and Schulten , K. 2009 . Common structural transitions in explicit-solvent simulations of villin headpiece folding . Biophys. J. , 97 ( 8 ) : 2338 – 2347 .
  • Shaw , D.E. , Maragakis , P. , Lindorff-Larsen , K. , Piana , S. , Dror , R.O. , Eastwood , M.P. , Bank , J.A. , Jumper , J.M. , Salmon , J.K. , Shan , Y.B. and Wriggers , W. 2010 . Atomic-level characterization of the structural dynamics of proteins . Science , 330 ( 6002 ) : 341 – 346 .
  • Knox , C.K. and Voth , G.A. 2010 . Probing selected morphological models of hydrated nation using large-scale molecular dynamics simulations . J. Phys. Chem. B , 114 ( 9 ) : 3205 – 3218 .
  • Pfaendtner , J. , Lyman , E. , Pollard , T.D. and Voth , G.A. 2010 . Structure and dynamics of the actin filament . J. Mol. Biol. , 396 ( 2 ) : 252 – 263 .
  • Stone , J.E. , Hardy , D.J. , Ufimtsev , I.S. and Schulten , K. 2010 . GPU-accelerated molecular modeling coming of age . J. Mol. Graph. Model. , 29 ( 2 ) : 116 – 125 .
  • Owens , J.D. , Luebke , D. , Govindaraju , N. , Harris , M. , Kruger , J. , Lefohn , A.E. and Purcell , T.J. 2007 . A survey of general-purpose computation on graphics hardware . Comput. Graph. Forum , 26 ( 1 ) : 80 – 113 .
  • Shaw , D.E. , Deneroff , M.M. , Dror , R.O. , Kuskin , J.S. , Larson , R.H. , Salmon , J.K. , Young , C. , Batson , B. , Bowers , K.J. , Chao , J.C. , Eastwood , M.P. , Gagliardo , J. , Grossman , J.P. , Ho , C.R. , Ierardi , D.J. , Kolossvary , I. , Klepeis , J.L. , Layman , T. , McLeavey , C. , Moraes , M.A. , Mueller , R. , Priest , E.C. , Shan , Y.B. , Spengler , J. , Theobald , M. , Towles , B. and Wang , S.C. 2007 . A special purpose machine for molecular dynamics simulation . Commun. Acm. , 51 ( 7 ) : 91 – 97 .
  • Kumar , S. , Huang , C. , Zheng , G. , Bohm , E. , Bhatele , A. , Phillips , J.C. , Yu , H. and Kale , V. 2008 . Scalable molecular dynamics with NAMD on the IBM blue gene/l system . IBM J. Res. Dev. , 52 ( 1–2 ) : 177 – 188 .
  • Plimpton , S. and Hendrickson , B. 1996 . A new parallel method for molecular dynamics simulation of macromolecular systems . J. Comput. Chem. , 17 ( 3 ) : 326 – 337 .
  • Kale , L. , Skeel , R. , Bhandarkar , M. , Brunner , R. , Gursoy , A. , Krawetz , N. , Phillips , J. , Shinozaki , A. , Varadarajan , K. and Schulten , K. 1999 . NAMD2: Greater scalability for parallel molecular dynamics . J. Comput. Phys. , 151 ( 1 ) : 283 – 312 .
  • Bond , S.D. , Leimkuhler , B.J. and Laird , B.B. 1999 . The Nosé-Poincaré method for constant temperature molecular dynamics . J. Comput. Phys. , 151 ( 1 ) : 114 – 134 .
  • Hoover , W.G. , Aoki , K. , Hoover , C.G. and De Groot , S.V. 2004 . Time-reversible deterministic thermostats . Physica D , 187 ( 1–4 ) : 253 – 267 .
  • Travis , K.P. and Braga , C. 2008 . Configurational temperature control for atomic and molecular systems . J. Chem. Phys. , 128 ( 1 ) : 014111
  • Morishita , T. 2010 . From Nosé-Hoover chain to Nosé-Hoover network: Design of non-Hamiltonian equations of motion for molecular-dynamics with multiple thermostats . Mol. Phys. , 108 ( 10 ) : 1337 – 1347 .
  • Berne , B.J. and Straub , E. 1997 . Novel methods of sampling phase space in the simulation of biological systems . Curr. Opin. Struct. Biol. , 7 ( 2 ) : 181 – 189 .
  • Hansmann , U.H.E. and Okamoto , Y. 1994 . Comparative-study of multicanonical and simulated annealing algorithms in the protein-folding problem . Physica A , 212 ( 3–4 ) : 415 – 437 .
  • Liu , P. , Kim , B. , Friesner , R.A. and Berne , B.J. 2005 . Replica exchange with solute tempering: A method for sampling biological systems in explicit water . Proc. Natl Acad. Sci. USA , 102 ( 39 ) : 13749 – 13754 .
  • Li , Z. and Scheraga , H.A. 1987 . Monte Carlo-minimization approach to the multiple-minima problem in protein folding . Proc. Natl Acad. Sci. USA , 84 : 6611 – 6615 .
  • Piela , L. , Kostrowicki , J. and Scheraga , H.A. 1989 . The multiple-minima problem in the conformational-analysis of molecules - deformation of the potential-energy hypersurface by the diffusion equation method . J. Phys. Chem. , 93 ( 8 ) : 3339 – 3346 .
  • Hansmann , U.H.E. and Wille , L.T. 2002 . Global optimization by energy landscape paving . Phys. Rev. Lett. , 88 ( 6 ) : 068105
  • Zheng , L.Q. , Chen , M.G. and Yang , W. 2008 . Random walk in orthogonal space to achieve efficient free-energy simulation of complex systems . Proc. Natl Acad. Sci. USA , 105 ( 51 ) : 20227 – 20232 .
  • Swendsen , R.H. and Wang , S. 1986 . Replica Monte Carlo simulation of spin-glasses . Phys. Rev. Lett. , 57 ( 21 ) : 2607 – 2609 .
  • Wei , D. and Wang , F. 2010 . Mimicking coarse-grained simulation without coarse-graining, enhanced sampling through short-range damped potential . J. Chem. Phys. , 133 : 084101
  • Venkatnathan , A. and Voth , G.A. 2005 . Superposition state molecular dynamics . J. Chem. Theory Comput. , 1 ( 1 ) : 36 – 40 .
  • Geiger , P. and Dellago , C. 2010 . Optimum protocol for fast-switching free-energy calculations . Phys. Rev. E , 81 ( 2 ) : 021127
  • Kumar , S. , Bouzida , D. , Swendsen , R.H. , Kollman , P. and Rosenberg , J.M. 1992 . The weighted histogram analysis method for free-energy calculations on biomolecules. I. The method . J. Comp. Chem. , 13 ( 8 ) : 1011 – 1021 .
  • Jarzynski , C. 1997 . Equilibrium free-energy differences from nonequilibrium measurements: A master-equation approach . Phys. Rev. E , 56 ( 5 ) : 5018 – 5035 .
  • Jarzynski , C. 1997 . Nonequilibrium equality for free energy differences . Phys. Rev. Lett. , 78 : 2690 – 2693 .
  • Park , S. , Khalili-Araghi , F. , Tajikhorshid , E. and Schulten , K. 2003 . Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality . J. Chem. Phys. , 119 ( 6 ) : 3559
  • Lindberg , G.E. , Berkelbach , T.C. and Wang , F. 2009 . Optimizing the switching function for nonequilibrium free-energy calculations: an on-the-fly approach . J. Chem. Phys. , 130 ( 17 ) : 174705
  • Valleau , J.P. and Card , D.N. 1972 . Monte Carlo estimation of the free energy by multistage sampling . J. Chem. Phys. , 57 ( 12 ) : 5457 – 5462 .
  • Kirkwood , J.G. 1935 . Statistical mechanics of fluid mixtures . J. Chem. Phys. , 3 ( 5 ) : 300 – 313 .
  • Berendsen , H.J.C. , Postma , J.P.M. , Gunsteren , W.F.V. and Hermans , J. 1981 . Intermolecular Forces , 331 Dordrecht : Reidel .
  • Berendsen , H.J.C. , Grigera , J.R. and Straatsma , T.P. 1987 . The missing term in effective pair potentials . J. Phys. Chem. , 91 : 6269 – 6271 .
  • Jorgensen , W.L. , Chandrasekhar , J. , Madura , J.D. , Impey , R.W. and Klein , M.L. 1983 . Comparison of simple potential functions for simulating liquid water . J. Chem. Phys. , 79 ( 2 ) : 926 – 935 .
  • Wu , Y. , Tepper , H.L. and Voth , G.A. 2006 . Flexible simple point-charge water model with improved liquid-state properties . J. Chem. Phys. , 123 : 024503
  • Dang , L.X. and Chang , T.-M. 1997 . Molecular dynamics study of water clusters, liquid, and liquid-vapor interface of water with many-body potentials . J. Chem. Phys. , 106 ( 19 ) : 8149 – 8159 .
  • Weiner , S.J. , Kollman , P.A. , Case , D.A. , Singh , U.C. , Ghio , C. , Alagona , G. , Profeta , S. and Weiner , P. 1984 . A new force-field for molecular mechanical simulation of nucleic-acids and proteins . J. Am. Chem. Soc. , 106 ( 3 ) : 765 – 784 .
  • Pearlman , D.A. , Case , D.A. , Caldwell , J.W. , Ross , W.R. , Cheatham , I.T.E. , DeBolt , S. , Ferguson , D. , Seibel , G. and Kollman , P. 1995 . Amber, a computer program for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to elucidate the structures and energies of molecules . Comp. Phys. Commun. , 91 : 1 – 41 .
  • Brooks , B.R. , Bruccoleri , R.E. , Olafson , B.D. , States , D.J. , Swaminathan , S. and Karplus , M. 1983 . Charmm: A program for macromolecular energy, minimization, and dynamics calculations . J. Comp. Chem. , 4 : 187 – 217 .
  • Brooks , B.R. , Brooks , C.L. , Mackerell , A.D. , Nilsson , L. , Petrella , R.J. , Roux , B. , Won , Y. , Archontis , G. , Bartels , C. , Boresch , S. , Caflisch , A. , Caves , L. , Cui , Q. , Dinner , A.R. , Feig , M. , Fischer , S. , Gao , J. , Hodoscek , M. , Im , W. , Kuczera , K. , Lazaridis , T. , Ma , J. , Ovchinnikov , V. , Paci , E. , Pastor , R.W. , Post , C.B. , Pu , J.Z. , Schaefer , M. , Tidor , B. , Venable , R.M. , Woodcock , H.L. , Wu , X. , Yang , W. , York , D.M. and Karplus , M. 2009 . Charmm: The biomolecular simulation program . J. Comput. Chem. , 30 ( 10 ) : 1545 – 1614 .
  • Paesani , F. and Voth , A. 2009 . The properties of water: Insights from quantum simulations . J. Phys. Chem. B , 113 ( 17 ) : 5702 – 5719 .
  • Habershon , S. , Markland , T.E. and Manolopoulos , D.E. 2009 . Competing quantum effects in the dynamics of a flexible water model . J. Chem. Phys. , 131 ( 2 ) : 024501 – 024511 .
  • Yeh , I.-C. and Hummer , G. 2004 . System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions . J. Phys. Chem. B , 108 : 15873 – 15879 .
  • Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulation of Liquids , Oxford : Clarendon .
  • Burnham , C.J. and Xantheas , S.S. 2002 . Development of transferable interaction models for water. Iii. Reparametrization of an all-atom polarizable rigid model (ttm2-r) from first principles . J. Chem. Phys. , 116 ( 4 ) : 1500 – 1510 .
  • Burnham , C.J. , Anick , D.J. , Mankoo , P.K. and Reiter , G.F. 2008 . The vibrational proton potential in bulk liquid water and ice . J. Chem. Phys. , 128 ( 15 ) : 154519
  • Kumar , R. , Wang , F.F. , Jenness , G.R. and Jordan , K.D. 2010 . A second generation distributed point polarizable water model (vol 132, 014309, 2010) . J. Chem. Phys. , 132 ( 13 ) : 139902
  • Lie , G.C. , Clementi , E. and Yoshimine , M. 1976 . Study of the structure of molecular complexes. Xiii. Monte carlo simulation of liquid water with a configuration interaction pair potential . J. Chem. Phys. , 64 ( 6 ) : 2314 – 2323 .
  • Niesar , U. , Corongiu , G. , Clementi , E. , Kneller , G.R. and Bhattacharya , D.K. 1990 . Molecular dynamics simulations of liquid water using the ncc ab initio potential . J. Phys. Chem. , 94 ( 20 ) : 7949 – 7956 .
  • Anderson , B.J. , Tester , J.W. and Trout , B.L. 2004 . Accurate potentials for argon-water and methane-water interactions via ab initio methods and their application to clathrate hydrates . J. Phys. Chem. B , 108 : 18705 – 18715 .
  • Jeziorski , B. , Moszynski , R. and Szalewicz , K. 1994 . Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes . Chem. Rev. , 94 ( 7 ) : 1887 – 1930 .
  • Kohn , W. and Sham , J. 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 ( 4A ) : A1133 – A1138 .
  • Parr , R.G. and Yang , W. 1995 . Density functional theory of the electronic structure of molecules . Ann. Rev. Phys. Chem. , 46 : 701 – 728 .
  • Akin-Ojo , O. , Song , Y. and Wang , F. 2008 . Developing ab initio quality force fields from condensed phase qm/mm calculations through the adaptive force matching method . J. Chem. Phys. , 129 : 064108
  • Akin-Ojo , O. and Wang , F. 2009 . Improving the point-charge description of hydrogen bonds by adaptive force matching . J. Phys. Chem. B , 113 ( 5 ) : 1237 – 1240 .
  • Akin-Ojo , O. and Wang , F. 2011 . The quest for the best non-polarizable force field for water from the adaptive force matching method . J. Comput. Chem. , 32 ( 3 ) : 453 – 462 .
  • Ercolessi , F. and Adams , B. 1994 . Interatomic potentials from first-principles calculations: The force-matching method . Europhys. Lett. , 26 : 583 – 588 .
  • Izvekov , S. , Parrinello , M. , Burnham , C.J. and Voth , G.A. 2004 . Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching . J. Chem. Phys. , 120 ( 23 ) : 10896 – 10913 .
  • Perez-Jorda , J.M. and Becke , A.D. 1995 . A density-functional study of van der Waals forces: Rare gas diatomics . Chem. Phys. Lett. , 233 : 134 – 137 .
  • Bally , T. and Sastry , G.N. 1997 . Incorrect dissociation behavior of radical ions in density functional calculations . J. Phys. Chem. A , 101 ( 43 ) : 7923 – 7925 .
  • Engel , E. , Höck , A. and Dreizler , M. 2000 . van der Waals bonds in density-functional theory . Phys. Rev. A , 61 ( 3 ) : 032502
  • Fuchs , M. , Niquet , Y.M. , Gonze , X. and Burke , K. 2005 . Describing static correlation in bond dissociation by KohnSham density functional theory . J. Chem. Phys. , 122 ( 9 ) : 094116
  • Wodrich , M.D. , Corminboeuf , C. and Paul , v.R.S. 2006 . Systematic errors in computed alkane energies using b3lyp and other popular dft functionals . Org. Lett. , 8 ( 17 ) : 3631 – 3634 .
  • Paier , J. , Marsman , M. and Kresse , G. 2007 . Why does the b3lyp hybrid functional fail for metals? . J. Chem. Phys. , 127 : 024103
  • Pieniazek , S.N. , Clemente , F.R. and Houk , K.N. 2008 . Sources of error in dft computations of c-c bond formation thermochemistries: Π->σ transformations and error cancellation by dft methods . Angew. Chem, Int. Ed. , 47 ( 40 ) : 7746 – 7749 .
  • Kitaura , K. , Ikeo , E. , Asada , T. , Nakano , T. and Uebayasi , M. 1999 . Fragment molecular orbital method: An approximate computational method for large molecules . Chem. Phys. Lett. , 313 ( 3–4 ) : 701 – 706 .
  • Fedorov , D.G. and Kitaura , K. 2004 . Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method . J. Chem. Phys. , 121 ( 6 ) : 2483 – 2490 .
  • Dahlke , E.E. and Truhlar , G. 2007 . Electrostatically embedded many-body expansion for large systems, with applications to water clusters . J. Chem. Theory Comput. , 3 ( 1 ) : 46 – 53 .
  • Jiang , N. , Ma , J. and Jiang , Y.S. 2006 . Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules . J. Chem. Phys. , 124 ( 11 ) : 114112
  • Weigend , F. and Haser , M. 1997 . RI-MP2: First derivatives and global consistency . Theor. Chem. Acc. , 97 ( 1–4 ) : 331 – 340 .
  • Weigend , F. , Haser , M. , Patzelt , H. and Ahlrichs , R. 1998 . RI-MP2: Optimized auxiliary basis sets and demonstration of efficiency . Chem. Phys. Lett. , 294 ( 1–3 ) : 143 – 152 .
  • Subotnik , J.E. and Head-Gordon , M. 2005 . A localized basis that allows fast and accurate second-order Møller-Plesset calculations . J. Chem. Phys. , 122 ( 3 ) : 34109
  • Song , Y. , Akin-Ojo , O. and Wang , F. 2010 . Correcting for dispersion interaction and beyond in density functional theory through force matching . J. Chem. Phys , 133 : 174115
  • Press , W.H. , Teukolsky , S.A. , Vetterling , W.T. and Flannery , B.P. 2007 . Numerical Recipes: The Art of Scientific Computing , 3rd ed. Cambridge University Press, New York
  • Neumann , M.A. 2008 . Tailor-made force fields for crystal-structure prediction . J. Phys. Chem. B , 112 ( 32 ) : 9810 – 9829 .
  • Izvekov , S. and Voth , A. 2005 . A multiscale coarse-graining method for biomolecular systems . J. Phys. Chem. B , 109 ( 7 ) : 2469 – 2473 .
  • Noid , W.G. , Liu , P. , Wang , Y. , Chu , J.W. , Ayton , G.S. , Izvekov , S. , Andersen , H.C. and Voth , G.A. 2008 . The multiscale coarse-graining method. Ii. Numerical implementation for coarse-grained molecular models . J. Chem. Phys. , 128 ( 24 ) : 244115
  • Bertho , D. , Boiron , D. , Simon , A. , Jouanin , C. and Priester , C. 1991 . Calculation of hydrostatic and uniaxial deformation potentials with a self-consistent tight-binding model for zn-cation-based ii-vi-compounds . Phys. Rev. B , 44 ( 12 ) : 6118 – 6124 .
  • Goringe , C.M. , Bowler , D.R. and Hernandez , E. 1997 . Tight-binding modelling of materials . Rep. Prog. Phys. , 60 ( 12 ) : 1447 – 1512 .
  • Møller , C. and Plesset , S. 1934 . Note on an approximation treatment for many-electron systems . Phys. Rev. , 46 : 618 – 622 .
  • Soper , A.K. 2007 . Joint structure refinement of x-ray and neutron diffraction data on disordered materials: Application to liquid water . J. Phys. Condens. Matter , 19 ( 33 ) : 335206
  • Dang , L.X. and Pettitt , M. 1987 . Simple intramolecular model potentials for water . J. Phys. Chem. , 91 ( 12 ) : 3349 – 3354 .
  • Dunning , T.H. Jr, . 1989 . Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen . J. Chem. Phys. , 90 : 1007 – 1023 .
  • Becke , A.D. 1988 . Density-functional exchange-energy approximation with correct asymptotic behavior . Phys. Rev. A , 38 ( 6 ) : 3098 – 3100 .
  • Lee , C. , Yang , W. and Parr , R.G. 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B , 37 ( 2 ) : 785 – 789 .
  • Becke , A.D. 1993 . Density-functional thermochemistry. Iii. The role of exact exchange . J. Chem. Phys. , 98 : 5648 – 5652 .
  • Pople , J.A. , Head-Gordon , M. and Raghavachari , K. 1987 . Quadratic configuration interaction. A general technique for determining electron correlation energies . J. Chem. Phys. , 87 : 5968 – 5975 .
  • Perdew , J.P. , Burke , K. and Ernzerhof , M. 1996 . Generalized gradient approximation made simple . Phys. Rev. Lett. , 77 ( 18 ) : 3865 – 3868 .
  • Perdew , J.P. and Wang , Y. 1992 . Accurate and simple analytic representation of the electron-gas correlation energy . Phys. Rev. B , 45 ( 23 ) : 13244 – 13249 .
  • Akin-Ojo , O. and Wang , F. 2011 . The quest for the best non-polarizable force field for water from the adaptive force matching method . J. Comput. Chem. , 32 : 453 – 462 .
  • Lin , I.C. , Seitsonen , A.P. , Coutinho-Neto , M.c.D. , Tavernelli , I. and Rothlisberger , U. 2009 . Importance of van der Waals interactions in liquid water . J. Phys. Chem. B , 113 ( 4 ) : 1127 – 1131 .
  • Schmidt , J. , VandeVondele , J. , Kuo , I.F.W. , Sebastiani , D. , Siepmann , J.I. , Hutter , J. and Mundy , J. 2009 . Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions . J. Phys. Chem. B , 113 ( 35 ) : 11959 – 11964 .
  • Essmann , U. , Perera , L. , Berkowitz , M.L. , Darden , T. , Lee , H. and Pedersen , L.G. 1995 . A smooth particle mesh Ewald method . J. Chem. Phys. , 103 ( 19 ) : 8577 – 8593 .
  • Chandler , D. and Wolynes , P.G. 1981 . Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids . J. Chem. Phys. , 74 ( 7 ) : 4078 – 4095 .
  • Tuckerman , M.E. and Martyna , G.J. 2000 . Understanding modern molecular dynamics: Techniques and applications . J. Phys. Chem. B , 104 ( 2 ) : 159 – 178 .
  • Sears , V.F. 1992 . Neutron scattering lengths and cross sections . Neutron News , 3 ( 3 ) : 26 – 37 .
  • Soper , A.K. 2000 . The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 Mpa . Chem. Phys. , 258 ( 2–3 ) : 121 – 137 .
  • Guillot , B. 2002 . A reappraisal of what we have learnt during three decades of computer simulations on water . J. Mol. Liq. , 101 ( 1–3 ) : 219 – 260 .
  • Cao , J. and Voth , G.A. 1994 . The formulation of quantum statistical mechanics based on the feynman path centroid density. I. Equilibrium properties . J. Chem. Phys. , 100 ( 7 ) : 5093 – 5105 .
  • Cao , J. and Voth , G.A. 1994 . The formulation of quantum statistical mechanics based on the feynman path centroid density. II. Dynamical properties . J. Chem. Phys. , 100 ( 7 ) : 5106 – 5117 .
  • Shepard , A.C. , Beers , Y. , Klein , G.P. and Rothman , L.S. 1973 . Dipole moment of water from stark measurements of H2O, HDO, and D2O . J. Chem. Phys. , 59 : 2254 – 2259 .
  • Haynes , W.M. 2010 . CRC Handbook of Chemistry and Physics , 91th ed. , Boulder, CO : CRC Press .
  • Franks , F. 2000 . Water: A Matrix of Life , 2nd ed. , Cambridge : Royal Society of Chemistry .
  • Nakamura , M. , Tamura , K. and Murakami , S. 1995 . Isotope effects on thermodynamic properties - mixtures of x(D2O or H2O)+(1 − x)CH3CN at 298.15 K . Thermochim. Acta , 253 : 127 – 136 .
  • Barone , G. , Dellagatta , G. and Elia , V. 1984 . Direct determination of enthalpies of vaporization of liquid compounds by a miniaturized effusion cell adapted to a commercial microcalorimeter . J. Therm. Anal. , 29 ( 4 ) : 763 – 772 .

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