Simulations of nuclear spin relaxation in liquid acetonitrile

References

• Gerig , J.T. 2008 . NOE studies of solvent–solute interactions . Annu. Rep. NMR Spectrosc. , 64 : 21 – 75 .
   Web of Science ®Google Scholar
• Neuman , R.C. Jr and Gerig , J.T. 2011 . Interactions of nonprotic organic solvents with [val5] angiotensin in water . J. Phys. Chem. B , 115 : 1712 – 1719 .
   Web of Science ®Google Scholar
• Bohm , H.J. , Lynden-Bell , R.M. , Madden , P.A. and McDonald , I.R. 1984 . Molecular motion in a model of liquid acetonitrile . Mol. Phys. , 51 : 761 – 777 .
   Web of Science ®Google Scholar
• Jorgensen , W.L. , Maxwell , D.S. and Tirado-Rives , J. 1996 . Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids . J. Am. Chem. Soc. , 118 : 11225 – 11236 .
   Web of Science ®Google Scholar
• Cabaleiro-Lago , E.M. and Rios , M.A. 1999 . Intermolecular potential for acetonitrile base on ab initio calculations . Mol. Phys. , 96 : 309 – 321 .
   Web of Science ®Google Scholar
• Grabuleda , X. , Jaime , C. and Kollman , P.A. 2000 . Molecular dynamics simulation studies of liquid acetonitrile: New six-site model . J. Computat. Chem. , 21 : 901 – 908 .
   Web of Science ®Google Scholar
• Guardia , E. , Pinzon , R. , Casulleras , J. , Orozco , M. and Luque , F.J. 2001 . Comparison of different three-site interaction potentials for liquid acetonitrile . Mol. Simul. , 26 : 287 – 306 .
   Web of Science ®Google Scholar
• Nikitin , A.M. and Lyubartsev , A.P. 2007 . New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures . J. Computat. Chem. , 28 : 2020 – 2026 .
   PubMed Web of Science ®Google Scholar
• Price , M.L.P. , Ostrovsky , D. and Jorgensen , W.L. 2001 . Gas-phase and liquid state properties of esters, nitriles and nitro compounds with the OPLS-AA force field . J. Computat. Chem. , 22 : 1340 – 1352 .
   Web of Science ®Google Scholar
• Paul , S. and Chandra , A. 2005 . Liquid–vapor interfaces of water–acetonitrile mixtures of varying composition . J. Chem. Phys. , 123 : 184706
   Web of Science ®Google Scholar
• Gee , P.J. and van Gunsteren , W.F. 2006 . Acetonitrile revisited: A molecular dynamics study of the liquid phase . Mol. Phys. , 104 : 477 – 483 .
   Web of Science ®Google Scholar
• Kovacs , H. and Laaksonen , A. 1991 . Molecular dynamics simulation and NMR study of water–acetonitrile mixtures . J. Am. Chem. Soc. , 113 : 5596 – 5605 .
   Web of Science ®Google Scholar
• Mountain , R.D. 2001 . Molecular dynamics of thin water–acetonitrile films . J. Phys. Chem. B , 105 : 6556 – 6561 .
   Web of Science ®Google Scholar
• Oldiges , C. , Wittler , K. , Tonsing , T. and Alijah , A. 2002 . MD calculated structural properties of clusters in liquid acetonitrile/water mixtures with various contents of acetonitrile . J. Phys. Chem. A , 106 : 7147 – 7154 .
   Web of Science ®Google Scholar
• Mountain , R.D. 1997 . Shear viscosity and dielectric constant of liquid acetonitrile . J. Chem. Phys. , 107 : 3921 – 3923 .
   Web of Science ®Google Scholar
• Ingrosso , F. , Ladanyi , B.M. , Mennucci , B. , Elola , M.D. and Tomasi , J. 2005 . Solvation dynamics in acetonitrile: A study incorporating solute electric response and nuclear relaxation . J. Phys. Chem. B. , 109 : 3553 – 3564 .
   Web of Science ®Google Scholar
• Partay , L.B. , Jedlovszky , P. and Horvai , G. 2009 . Structure of the liquid–vapor interface of water–acetonitrile mixtures as seem from molecular dynamics simulation and identification of truly interfacial molecules analysis . J. Phys. Chem. C , 113 : 18173 – 18183 .
   Web of Science ®Google Scholar
• Mountain , R.D. and Lippa , K.A. 2008 . Solvation of perfluorooctane and octane in water, methanol, acetonitrile, and aqueous mixtures of methanol and acetonitrile . J. Phys. Chem. B , 112 : 7785 – 7793 .
   PubMed Web of Science ®Google Scholar
• Saielli , G. , Scorrano , G. , Bagno , A. and Wakisaka , A. 2005 . Solvation of tetralkylammonium chlorides in acetonitrile–water mixtures: Mass spectrometry and molecular dynamics simulatioins . ChemPhysChem. , 6 : 1307 – 1315 .
   Web of Science ®Google Scholar
• Odelius , M. , Holz , M. and Laaksonen , A. 1997 . Quadrupolar relaxation of Ne-21, Kr-83 and Xe131 dissolved in acetonitrile: A molecular dynamics study . J. Phys. Chem. A , 101 : 9537 – 9544 .
   Web of Science ®Google Scholar
• Westlund , P.-O. and Lynden-Bell , R.M. 1987 . A molecular dynamics study of the intermolecular spin–spin dipole–dipole correlation function of liquid acetonitrile . J. Magn. Reson. , 72 : 522 – 531 .
   Web of Science ®Google Scholar
• Luhmer , M. , VanBelle , D. , Reisse , J. , Odellius , M. , Kowalewski , J. and Laaksonen , A. 1993 . Magnetic relaxation of Xe-131 dissolved in benzene: A study by molecular dynamics and Monte Carlo simulations . J. Chem. Phys. , 98 : 1566 – 1578 .
   Web of Science ®Google Scholar
• Nordstierna , L. , Yushmanov , P.V. and Furo , I. 2006 . Solute–solvent contact by intermolecular cross-relaxation. 2. The water–micelle interface and the micellar interior . J. Phys. Chem. B , 110 : 25775 – 25781 .
   Web of Science ®Google Scholar
• Dahlberg , M. and Laaksonen , A. 2006 . Preferential solvation of phenol in binary solvent mixtures: A molecular dynamics study . J. Phys. Chem. A , 110 : 2253 – 2258 .
   Web of Science ®Google Scholar
• Nordstierna , L. , Yushmanov , P.V. and Furo , I. 2006 . Solute–solvent contact by intermolecular cross relaxation. I. The nature of the water–hydrophobic interface . J. Chem. Phys. , 125 : 074704
   Web of Science ®Google Scholar
• Gerig , J.T. 2011 . Cross relaxation in liquid methanol . J. Magn. Reson. , 210 : 171 – 178 .
   Web of Science ®Google Scholar
• Odelius , M. , Laaksonen , A. , Levitt , M.H. and Kowalewski , J. 1993 . Intermolecular dipole–dipole relaxation: A molecular dynamics simulation . J. Magn. Reson. A , 105 : 289 – 294 .
   Google Scholar
• Grivet , J.-P. 2005 . NMR relaxation parameters of a Lennard–Jones fluid from molecular dynamics simulations . J. Chem. Phys. , 123 : 034503
   Web of Science ®Google Scholar
• van der Spoel , D. , Lindahl , E. , Hess , B. , Groenhof , G. , Mark , A.E. and Berendsen , H.J.C. 2005 . GROMACS: Fast, flexible and free . J. Computat. Chem. , 26 : 1701 – 1718 .
   PubMed Web of Science ®Google Scholar
• Hess , B. , Kutzner , C. , van der Spoel , D. and Lindahl , E. 2008 . GROMACS 4: Algorithms for highly efficient, load-balances and scalable molecular simulation . J. Chem. Theory Comput. , 4 : 435 – 447 .
   PubMed Web of Science ®Google Scholar
• Ryckaert , J.P. , Ciccotti , G. and Berendsen , H.J.C. 1977 . Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes . J. Computat. Phys , 23 : 327 – 341 .
   Web of Science ®Google Scholar
• Allen , M.P. and Tildesley , D.J. 1987 . Computer Simulations of Liquids , Oxford : Clarendon Press .
   Google Scholar
• Palmer , B.J. 1994 . Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids . Phys. Rev. E , 49 : 359 – 366 .
   PubMed Web of Science ®Google Scholar
• Hess , B. 2002 . Determining the shear viscosity of model liquids from molecular dynamics simulations . J. Chem. Phys. , 116 : 209 – 217 .
   Web of Science ®Google Scholar
• Lippens , G. , Van Belle , D. , Wodak , S.J. and Jeener , J. 1993 . T1 relaxation time of water from a molecular dynamics simulation of water . Mol. Phys. , 80 : 1469 – 1484 .
   Web of Science ®Google Scholar
• Abragam , A. 1961 . The Principles of Nuclear Magnetism Oxford : Clarendon Press .
   Google Scholar
• Yuan , P. and Schwartz , M. 1990 . Molecular reorientation in acetonitrile . J. Chem. Soc. Faraday Trans. , 86 : 593 – 596 .
   Google Scholar
• Huntress , W.T. Jr . 1970 . The study of anisotropic rotation of molecules in liquids by NMR quadrupolar relaxation . Adv. Magn. Reson. , 4 : 1 – 37 .
   Web of Science ®Google Scholar
• Ayant , Y. , Belorizky , E. , Fries , P. and Rosset , J. 1977 . Effet de interactions dipolaires magnetiques intermoleculaires sur la relaxation nucleaire de molecules polyatomiques dans les liquids . J. Phys. , 38 : 325 – 337 .
   Web of Science ®Google Scholar
• Feller , S.E. , Huster , D. and Gawrisch , K. 1999 . Interpretation of NOESY cross-relaxation rates from molecular dynamics simulation of a lipid bilayer . J. Am. Chem. Soc. , 121 : 8963 – 8964 .
   Web of Science ®Google Scholar
• Provencher , S.W. 1976 . An eigenfunction expansion method for the analysis of exponential decay curves . J. Chem. Phys. , 64 : 2772 – 2777 .
   Web of Science ®Google Scholar
• Leach , A.R. 2001 . Molecular Modeling – Principles and Applications , Harlow : Pearson Prentice Hall .
   Google Scholar
• Hirata , Y. 2002 . Molecular dynamics simulation study of rotational and translational motions of liquid acetonitrile . J. Phys. Chem. A , 106 : 2187 – 2191 .
   Web of Science ®Google Scholar
• Bohm , H.J. , McDonald , I.R. and Madden , P.A. 1983 . An effective pair potential for liquid acetonitrile . Mol. Phys. , 49 : 347 – 360 .
   Web of Science ®Google Scholar
• Woessner , D.E. , Snowden , B.S. Jr and Strom , E.T. 1968 . A study of molecular reorientation in liquid acetonitrile by nuclear spin–lattice relaxation . Mol. Phys. , 14 : 265 – 273 .
   Web of Science ®Google Scholar
• Woessner , D.E. , Snowden , B.S. Jr and Meyer , G.H. 1969 . Nuclear spin–lattice relaxation in axially symmetric ellipsoids with internal motion . J. Chem. Phys. , 50 : 719 – 721 .
   Web of Science ®Google Scholar
• Hubbard , P.S. 1970 . Non-exponential relaxation of rotating three-spin systems in molecules of a liquid . J. Chem. Phys. , 52 : 563 – 568 .
   Web of Science ®Google Scholar
• Werbelow , L.G. and Marshall , A.G. 1973 . Internal rotation and nonexponential methyl nuclear relaxation for macromolecules . J. Magn. Reson. , 11 : 299 – 313 .
   Web of Science ®Google Scholar
• Werbelow , L.G. and Grant , D.M. 1977 . Advances in Magnetic Resonance , Edited by: Waugh , J.S. Vol. 9 , 189 – 299 . New York : Academic Press .
   Google Scholar
• Woessner , D.E. 1962 . Nuclear spin relaxation in ellipsoids undergoing rotational Brownian motion . J. Chem. Phys. , 647 : 647 – 654 .
   Web of Science ®Google Scholar
• Wakai , C. , Saito , H. , Matubayasi , N. and Nakahara , M. 2000 . Tumbling and spinning diffusions of acetonitrile in water and organic solvents . J. Chem. Phys. , 112 : 1462 – 1473 .
   Web of Science ®Google Scholar
• Bopp , T.T. 1967 . Magnetic resonance studies of anisotropic molecular rotation in liquid acetonitrile-d3 . J. Chem. Phys. , 47 : 3621 – 3626 .
   Web of Science ®Google Scholar
• Sholl , C.A. 1981 . Nuclear spin relaxation by translational diffusion in liquids and solids: High- and low-frequency limits . J. Phys. C , 14 : 447 – 464 .
   Web of Science ®Google Scholar
• Yan , T. , Burnham , C.J. , Del Popolo , M.G. and Voth , G.A. 2004 . Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability . J. Phys. Chem. B , 108 : 11877 – 11881 .
   Web of Science ®Google Scholar
• Rey-Castro , C. and Vega , L.F. 2006 . Transport properties of the ionic liquid 1-ethyl-3-methylimidazolium chloride from equilibrium molecular dynamics simulations: The effect of temperature . J. Phys. Chem. B , 110 : 14426 – 14435 .
   PubMed Web of Science ®Google Scholar
• Geerke , D.P. and van Gunsteren , W.F. 2007 . The performance of non-polarizable and polarizable parameter sets for ethylene glycol in molecular dynamics simulations of the pure liquid and its aqueous mixtures . Mol. Phys. , 105 : 1861 – 1881 .
   Web of Science ®Google Scholar
• Borodin , O. 2009 . Polarizable force field development and molecular dynamics simulations of ionic liquids . J. Phys. Chem. B , 113 : 11463 – 11478 .
   PubMed Web of Science ®Google Scholar
• Noggle , J.H. and Schirmer , R.E. 1971 . The Nuclear Overhauser Effect , New York : Academic Press .
   Google Scholar
• Sherman , S.R. , Suleiman , D. , Hait , M.J. , Schiller , M. , Liotta , C.L. , Eckert , C.A. , Li , J. , Carr , P.W. , Poe , R.B. and Rutan , S.C. 1995 . Correlation of partial molar heats of transfer at infinite dilution by a linear solvation energy relationship . J. Phys. Chem. , 99 : 11239 – 11247 .
   Web of Science ®Google Scholar
• Howard , P.B. and Wadso , I. 1970 . Enthalpies of vaporization of organic compounds . Acta Chem. Scand. , 24 : 145 – 149 .
   Google Scholar
• Putnam , W.E. , McEachern , D.M. and Kilpatrick , J.E. 1965 . Entropy and related thermodynamic properties of acetonitrile (Methyl cyanide) . J. Chem. Phys. , 42 : 749 – 755 .
   Web of Science ®Google Scholar
• Dymond , J.H. , Awan , M.A. , Glen , N.F. and Isdale , J.D. 1991 . Transport properties of nonelectrolyte mixtures. IX. Viscosity coefficients for acetonitrile and for three mixtures of toluene+acetonitrile from 25 to 100°C at pressures up to 500 MPa . Int. J. Thermophys. , 12 : 433 – 447 .
   Web of Science ®Google Scholar
• van Meurs , N. and Somsen , G. 1993 . Excess and apparent molar volumes of mixtures of water and acetonitrile between 0 and 25°C . J. Solution Chem. , 22 : 427 – 436 .
   Web of Science ®Google Scholar
• Kunz , W. , Calmettes , P. and Bellissent-Funel , M.-C. 1993 . Dynamics of liquid acetonitrile at high frequencies . J. Chem. Phys. , 99 : 2079 – 2082 .
   Web of Science ®Google Scholar
• Hurle , R.L. and Woolf , L.A. 1982 . Self-diffusion in liquid acetonitrile under pressure . J. Chem. Soc. Faraday Trans. 1 , 78 : 2233 – 2238 .
   Google Scholar
• Sassi , P. , Morresi , A. , Paliani , G. and Cataliotti , R.S. 1999 . Differences in the dynamics properties of liquid CH3CN and CD3CN above 40 C revealed by Rayleigh–Brillouin scattering spectroscopy . J. Raman Spectrosc. , 30 : 501 – 506 .
   Web of Science ®Google Scholar
• Ritzoulis , G. , Papadopoulos , N. and Jannakoudakis , D. 1986 . Densities, viscosities and dielectric constants of acetonitrile+toluene at 15, 25 and 25°C . J. Chem. Eng. Data , 31 : 146 – 148 .
   Web of Science ®Google Scholar
• Moumouzias , G. , Panopoulos , D.K. and Ritzoulis , G. 1991 . Excess properties of the binary liquid system propylene carbonate+acetonitrile . J. Chem. Eng. Data , 36 : 20 – 23 .
   Web of Science ®Google Scholar
• Kovacs , H. , Kowalewski , J. , Maliniak , A. and Stilbs , P. 1989 . Multinuclear relaxation and NMR self-diffusion study of the molecular dynamics in acetonitrile–chloroform liquid mixtures . J. Phys. Chem. , 93 : 962 – 969 .
   Web of Science ®Google Scholar
• Saleh , M.A. , Akhtar , S. and Ahmed , M.S. 2006 . Density, viscosity and thermodynamic activation of viscous flow of water+acetonitrile . Phys. Chem. Liquids , 44 : 551 – 562 .
   Web of Science ®Google Scholar