Literature DB >> 21974540

Core-softened system with attraction: trajectory dependence of anomalous behavior.

Yu D Fomin1, E N Tsiok, V N Ryzhov.   

Abstract

In the present article we carry out a molecular dynamics study of the core-softened system and show that the existence of the water-like anomalies in this system depends on the trajectory in P-ρ-T space along which the behavior of the system is studied. For example, diffusion and structural anomalies are visible along isotherms as a function of density, but disappears along the isochores and isobars as a function of temperature. On the other hand, the diffusion anomaly may be seen along adiabats as a function of temperature, density, and pressure. It should be noted that it may be no signature of a particular anomaly along a particular trajectory, but the anomalous region for that particular anomaly can be defined when all possible trajectories in the same space are examined (for example, signature of diffusion anomaly is evident through the crossing of different isochors. However, there is no signature of diffusion anomaly along a particular isochor). We also analyze the applicability of the Rosenfeld entropy scaling relations to this system in the regions with the water-like anomalies. It is shown that the validity of the Rosenfeld scaling relation for the diffusion coefficient also depends on the trajectory in the P-ρ-T space along which the kinetic coefficients and the excess entropy are calculated.
© 2011 American Institute of Physics

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Year:  2011        PMID: 21974540     DOI: 10.1063/1.3643115

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  5 in total

1.  Properties of a soft-core model of methanol: an integral equation theory and computer simulation study.

Authors:  Matej Huš; Gianmarco Munaò; Tomaz Urbic
Journal:  J Chem Phys       Date:  2014-10-28       Impact factor: 3.488

2.  Correctness of certain integral equation theories for core-softened fluids.

Authors:  Matej Huš; Matja Zalar; Tomaz Urbic
Journal:  J Chem Phys       Date:  2013-06-14       Impact factor: 3.488

3.  The hydrophobic effect in a simple isotropic water-like model: Monte Carlo study.

Authors:  Matej Huš; Tomaz Urbic
Journal:  J Chem Phys       Date:  2014-04-14       Impact factor: 3.488

4.  Core-softened fluids as a model for water and the hydrophobic effect.

Authors:  Matej Huš; Tomaz Urbic
Journal:  J Chem Phys       Date:  2013-09-21       Impact factor: 3.488

5.  Relationship between structural order and water-like anomalies in metastable liquid silicon: Ab initio molecular dynamics.

Authors:  G Zhao; J L Yan; Y J Yu; M C Ding; X G Zhao; H Y Wang
Journal:  Sci Rep       Date:  2017-01-05       Impact factor: 4.379

  5 in total

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