Title page for 88222008


[Back to Results | New Search]

Student Number 88222008
Author Zhen-yang Kao(°ª¬F´­)
Author's Email Address kau@cliq.phy.ncu.edu.tw
Statistics This thesis had been viewed 1848 times. Download 1177 times.
Department Physics
Year 2001
Semester 2
Degree Master
Type of Document Master's Thesis
Language zh-TW.Big5 Chinese
Title Anomalous diffusivity and electric conductivity for low concentration electrolytes in nanopores
Date of Defense 2002-06-13
Page Count 61
Keyword
  • conductivity
  • diffusivity
  • nanopores
  • Abstract Abstract
    We apply the equilibrium and the non-equilibrium molecular dynamics sim-ulationsto study the dynamic properties of electrolytes in nanopores. The primitive model and the restrictive primitive model widely used in the sta-tistical mechanics of liquid-state theory were used to model the electrolytes. The electrolytic ions were immersed in water, treated in this work as either a
    dielectric continuum ignoring the size of solvent molecules or a macroscopic dielectric continuum (polar property) plus neutral soft spheres, and the whole system is put in a con¡Âned space. To simulate a condition closer to processes of practical interest and yet maintain the imulation computationally manage-able,
    we consider an in¡Ânitely long and uncharged cylindrical tube. The equi-librium property of self-di®usion coe¡Ó cent and the non-equilibrium property of electric conductivity are computed in terms of electrolytic concentration, particle size and cylindrical radius. Results of simulations for the continuum solvent restrictive primitive model and continuum solvent primitive modelshow normal behavior for the di®usion
    coeefcient D vs pore radius R, i.e.,
    D decreases with decreasing R, at ionic concentration c¸ =0.1 M, display R-independence
    of D at certain threshold c¸ , and an anomalous increase in D
    with reducing R at a lower c¸ =0.025 M. The mechanism of the anomaly is
    interpreted to arise from the energetic and entropic factors. For the discrete
    solvent primitive model, the simulated D is about two order of magnitude less
    than the continuum solvent primitive model. This di®erence in D is attributed
    to the solvation e®ect. Similar disparities between these latter results were
    obtained by others for the discrete restrictive primitive model.
    Table of Content Contents
    ABSTRACT                                2
    I. INTROCUCTION                            3
    II. MOLECULAR DYNAMICS SIMULATION                   5
    A. Interparticle potential                       5
    B. Equilibrium MD simulation                      7 
    C. Nonequilibrium MD simulation                    8
    III. NUMERICAL RESULTS                         9
    A. Self-diffusion coefficient: continuum solvent RPM vs continuum solvent
    PM                                  10
    B. Self-diffusion coefficient: discrete solvent primitive model    13
    C. Conductivity: continuum solvent primitive model           14
    IV. SUMMARY AND CONCLUSION                       15
    References
    Figure captions
    Figure1.~12.
    Appendix A
    Appendix B
    Appendix C
    Reference [1] D.A. Doyle, J.M. Cabral, R.A. Pfuetzner, A. Kuo, J.M. Gulbis, S.L. Cohen, B.T. Chait,
    and R. MacKinnon, Science 280, 69 (1998).
    [2] B. Roux and M. Karplus, Annu. Rev. Biophys. Biomol. Struct. 23, 731 (1994).
    [3] L.R. Forrest and M.S. Sansom 10, 174 (2000).
    [4] S. Rivera and T.S. Sorenson, Mol. Simul. 13, 115 (1994).
    [5] M. Lee and K.Y. Chan, Chem. Phys. Lett. 275, 56 (1997).
    [6] D. Boda, D.D. Henderson and S. Sokolowski, J. Phys. Chem. B 104, 8903 (2000).
    [7] B. Hribar, V. Vlachy, L.B. Bhuiyan, C.W. Outhwaite, J. Phys. Chem. B 104, 11522
    (2000).
    [8] M. Lee, K.Y. Chan, D. Nicholson and S. Zara, Chem. Phys. Lett. 307, 89 (2000).
    [9] Y.W. Tang, I. Szalai and K.Y. Chan, J. Phys. Chem. A 105, 9616 (2001).
    [10] V. Vlachy and A.D.J. Haymet, J. Electroanal. Chem. 283, 77 (1990).
    [11] A. Steck and H.L. Yeager, J. Electrochem. Soc. 130, 1297 (1983).
    [12] C. Gavach, G. Pamboutzoglou, M. Nedyalkov, G. Poucelly, J. Membr. Sci. 45, 37 (1989).
    [13] G.B. Westermann-Clark and J.L. Anderson, J. Electrochem. Soc. 130, 839 (1983).
    [14] P.K. Hansma, B. Drake, O. Marti, S.A. Gould and C.B. Prater, Science 243, 641 (1989).
    [15] B. Sackmann and E. Neher, Single Channel Recording, (Plenum, New York, 1995).
    [16] R.M. Lynden-Bell and J.C. Rasaiah, J. Chem. Phys. 105, 9266 (1996).
    [17] G.R. Smith and M.S.P. Sansom, Biophys. J. 73, 1364 (1997).
    [18] R.S. Eisenberg, Acc. Chem. Res. 3, 117 (1998).
    Advisor
  • San-Kiong Lai(¿à¤s±j)
  • Files
  • 88222008.pdf
  • approve immediately
    Date of Submission 2002-06-24

    [Back to Results | New Search]


    Browse | Search All Available ETDs

    If you have dissertation-related questions, please contact with the NCU library extension service section.
    Our service phone is (03)422-7151 Ext. 57407,E-mail is also welcomed.