Solvation dynamics in supercritical fluids: Equilibrium versus nonequilibrium solvent response functions
作者： S. A. Egorov
DOI: 10.1063/1.1789932
关键词:
摘要: We present a theoretical study of solvation dynamics in supercritical fluids. Molecular simulations show significant difference between equilibrium and nonequilibrium solvent response functions, especially pronounced at medium low densities. propose an analytical theory for the function based on generalized nonlinear Smoluchowski-Vlasov equation. The is shown to be good agreement with simulation, providing accurate description time-dependent density profile around solute over wide range reflect gradual clustering excited solute.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(55)
S. A. Egorov, Local density augmentation in attractive supercritical solutions: Inhomogeneous fluid approach Journal of Chemical Physics. ,vol. 112, pp. 7138- 7146 ,(2000) , 10.1063/1.481308
Michael J. Bedard-Hearn, Ross E. Larsen, Benjamin J. Schwartz, Hidden Breakdown of Linear Response: Projections of Molecular Motions in Nonequilibrium Simulations of Solvation Dynamics Journal of Physical Chemistry A. ,vol. 107, pp. 4773- 4777 ,(2003) , 10.1021/JP034383+
Peter Graf, Abraham Nitzan, Numerical simulations of solvation in simple polar fluids: dependence on the thermodynamic state below and above the critical point principles and practice of constraint programming. ,vol. 235, pp. 297- 312 ,(1998) , 10.1016/S0301-0104(98)00058-5
Arthur M. Halpern, Iterative Fourier reconvolution spectroscopy: van der Waals broadening of Rydberg transitions; the ~B .rarw. ~X (5p, 6s) transition of methyl iodide The Journal of Physical Chemistry. ,vol. 96, pp. 2448- 2455 ,(1992) , 10.1021/J100185A012
T. Kalbfleisch, R. Fan, J. Roebber, P. Moore, E. Jacobsen, L. D. Ziegler, A molecular dynamics study of electronic absorption line broadening in high‐pressure nonpolar gases Journal of Chemical Physics. ,vol. 103, pp. 7673- 7684 ,(1995) , 10.1063/1.470290
Ralph Jimenez, Graham R. Fleming, P. V. Kumar, M. Maroncelli, Femtosecond solvation dynamics of water Nature. ,vol. 369, pp. 471- 473 ,(1994) , 10.1038/369471A0
Itzhak Messing, Baruch Raz, Joshua Jortner, Medium effects on the vibrational structure of some molecular rydberg excitations Chemical Physics. ,vol. 23, pp. 351- 355 ,(1977) , 10.1016/0301-0104(77)85061-1
Akira Yoshimori, Tyler J. F. Day, G. N. Patey, Theory of ion solvation dynamics in mixed dipolar solvents Journal of Chemical Physics. ,vol. 109, pp. 3222- 3231 ,(1998) , 10.1063/1.476912
S. A. Egorov, A mode-coupling theory of diffusion in supercritical fluids The Journal of Chemical Physics. ,vol. 119, pp. 4798- 4810 ,(2003) , 10.1063/1.1596871
Tyler J. F. Day, G. N. Patey, Ion solvation dynamics in water–methanol and water– dimethylsulfoxide mixtures Journal of Chemical Physics. ,vol. 110, pp. 10937- 10944 ,(1999) , 10.1063/1.479030