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Non-Gaussian energy landscape of a simple model for strong network-forming liquids: Accurate evaluation of the configurational entropy
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10.1063/1.2196879
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    Affiliations:
    1 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; CNR-INFM-SMC, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; and Donostia International Physics Center, Paseo Manuel de Lardizabal 4, E-20018 San Sebastián, Spain
    2 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy and Deparment of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, Saskatchewan S7N 5C9, Canada
    3 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; CNR-INFM-SOFT, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; and ISC-CNR, Via dei Taurini 19, I-00185 Roma, Italy
    4 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; CNR-INFM-SOFT, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy; and ISC-CNR, Via dei Taurini 19, I-00185 Roma, Italy
    5 Department of Physics, Yeshiva University, New York, New York 10033
    6 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy and CNR-INFM-SMC, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy
    7 Dipartimento di Fisica, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy and CNR-INFM-SOFT, Università degli Studi di Roma ‘La Sapienza,’ Piazzale Aldo Moro 2, I-00185 Roma, Italy
    a) Electronic mail: wabmosea@sq.ehu.es
    J. Chem. Phys. 124, 204509 (2006); http://dx.doi.org/10.1063/1.2196879
/content/aip/journal/jcp/124/20/10.1063/1.2196879
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2196879

Figures

Image of FIG. 1.
FIG. 1.

dependence of the diffusivity , the viscosity , and the product for the cases , (a), and , (b). Dotted lines correspond to the expected value from the Stokes-Einstein relation. Dashed lines are fits to Arrhenius laws. An error bar is included for the viscosity at high .

Image of FIG. 2.
FIG. 2.

Symbols: Coherent intermediate scattering function for , , and for different values of the wave vector . Dashed lines are KWW fits. The stretching exponents are indicated for the corresponding ’s.

Image of FIG. 3.
FIG. 3.

dependence of the potential energy per particle for the cases , (a), , (b), and , (c). Full lines at low are fits to Arrhenius behavior with the activation energy (see text and Table I). Dashed lines at high correspond to linear behavior in (see text).

Image of FIG. 4.
FIG. 4.

Full lines: dependence of the isochoric configurational specific heat for several values of . Dashed lines are an extrapolation to high of the low behavior (see text).

Image of FIG. 5.
FIG. 5.

dependence of the diffusivity (a) and the isochoric configurational specific heat (b) for at several values of . Dashed lines in the panel (a) are Arrhenius fits.

Image of FIG. 6.
FIG. 6.

and dependences of the total excess entropy over the ideal gas value, , for the cases , (a), , (b), and , (c). Continuous lines for are obtained as the sum of the fit functions for [ Eq. (16)] and [ Eq. (19)]. Continuous lines for are parametrically obtained from the dependence of .

Image of FIG. 7.
FIG. 7.

dependence of for and at different temperatures. The horizontal line indicates the expected value for the harmonic behavior.

Image of FIG. 8.
FIG. 8.

Similar to Fig. 6 for the excess vibrational entropy . Dashed lines for are linear fits [Eq. (16)]. Continuous lines for are parametrically obtained from the dependence of (see text).

Image of FIG. 9.
FIG. 9.

Similar to Figs. 6 and 8 for the configurational entropy . Dashed lines for are fits to Eq. (19). Continuous lines for are parametrically obtained from the dependence of (see text). A typical error bar is shown in the (c) panel.

Image of FIG. 10.
FIG. 10.

dependence of at different regions of the energy landscape. Top panel: Full lines correspond to linear behavior in . The horizontal dashed line indicates the departure of such behavior. Bottom panel: Full lines correspond to Arrhenius behavior. The horizontal dashed lines indicate the limits of Arrhenius and behaviors.

Image of FIG. 11.
FIG. 11.

dependence of and for and different values of . Dashed lines in panels (a) and (b) are, respectively, fits to Eqs. (16) and (19).

Image of FIG. 12.
FIG. 12.

dependence of , , , and for along isothermal curves. In all figures, from top to bottom, the isothermals are , 0.20, 0.17, 0.15, 0.12, and 0.10. Dashed lines are guides for the eyes.

Tables

Generic image for table
Table I.

Fit parameters for the low Arrhenius dependence of the potential energy (see text).

Generic image for table
Table II.

Parameters defining the configurational [Eq. (19)] and excess vibrational [Eq. (16)] entropies for the studied values of and .

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2006-05-26
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Non-Gaussian energy landscape of a simple model for strong network-forming liquids: Accurate evaluation of the configurational entropy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/20/10.1063/1.2196879
10.1063/1.2196879
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