Thermodynamic and dynamic anomalies for a three-dimensional isotropic core-softened potential

The Journal of Chemical Physics
Alan Barros de OliveiraMarcia C Barbosa

Abstract

Using molecular-dynamics simulations and integral equations (Rogers-Young, Percus-Yevick, and hypernetted chain closures) we investigate the thermodynamics of particles interacting with continuous core-softened intermolecular potential. Dynamic properties are also analyzed by the simulations. We show that, for a chosen shape of the potential, the density, at constant pressure, has a maximum for a certain temperature. The line of temperatures of maximum density (TMD) was determined in the pressure-temperature phase diagram. Similarly the diffusion constant at a constant temperature, D, has a maximum at a density rho(max) and a minimum at a density rho(min) < rho(max). In the pressure-temperature phase diagram the line of extrema in diffusivity is outside of the TMD line. Although this interparticle potential lacks directionality, this is the same behavior observed in simple point charge/extended water.

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Citations

Aug 4, 2007·The Journal of Chemical Physics·William P KrekelbergThomas M Truskett
Jan 5, 2011·The Journal of Chemical Physics·Jonathas Nunes da SilvaMarcia C Barbosa
Sep 18, 2012·The Journal of Chemical Physics·Santi PrestipinoPaolo V Giaquinta
Aug 3, 2011·The Journal of Chemical Physics·Evy SalcedoMarcia C Barbosa
Feb 20, 2008·The Journal of Chemical Physics·Alan Barros de OliveiraMarcia C Barbosa
May 27, 2010·The Journal of Chemical Physics·Shiqi Zhou
May 3, 2013·The Journal of Chemical Physics·Evy SalcedoMarcia C Barbosa
Oct 4, 2006·The Journal of Chemical Physics·Alan Barros de OliveiraMarcia C Barbosa
Sep 1, 2006·The Journal of Chemical Physics·Jeetain MittalThomas M Truskett
Mar 8, 2013·The Journal of Chemical Physics·Leandro B Krott, Marcia C Barbosa
Sep 11, 2009·The Journal of Chemical Physics·Ney M BarrazMarcia C Barbosa
Aug 18, 2012·The Journal of Chemical Physics·Marcia M SzortykaMarcia C Barbosa
Oct 29, 2013·The Journal of Chemical Physics·Leandro B Krott, José Rafael Bordin
Jun 28, 2011·The Journal of Chemical Physics·S A Egorov
Sep 22, 2011·The Journal of Chemical Physics·Ney M BarrazMarcia C Barbosa
Aug 18, 2012·The Journal of Chemical Physics·Lotta Heckmann, Barbara Drossel
Dec 24, 2011·The Journal of Chemical Physics·Yu D FominV N Ryzhov
May 6, 2010·The Journal of Chemical Physics·Alan Barros de OliveiraMarcia C Barbosa
May 10, 2008·The Journal of Chemical Physics·S A Egorov
Sep 4, 2012·The Journal of Chemical Physics·J R BordinMarcia C Barbosa
Jun 25, 2010·The Journal of Chemical Physics·Alan Barros de OliveiraMarcia C Barbosa
Dec 6, 2006·The Journal of Chemical Physics·Ruchi SharmaCharusita Chakravarty
Feb 23, 2007·The Journal of Chemical Physics·Mauricio GirardiMarcia C Barbosa
May 24, 2014·The Journal of Chemical Physics·José Rafael BordinMarcia C Barbosa
Nov 15, 2014·Nature Communications·Andreas K BacherJeppe C Dyre
Nov 29, 2014·The Journal of Chemical Physics·Thomas B Schrøder, Jeppe C Dyre
Oct 17, 2014·The Journal of Chemical Physics·José Rafael BordinMarcia C Barbosa
Jul 21, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·José Rafael BordinMarcia C Barbosa
Apr 10, 2015·The Journal of Chemical Physics·Leandro B KrottMarcia C Barbosa
Oct 7, 2011·The Journal of Chemical Physics·Yu D FominV N Ryzhov
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Jul 23, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Marco Aurélio Alves Barbosa, Vera Bohomoletz Henriques
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