Existence of a density maximum in extended simple point charge water

Báez, Luis A.; Clancy, Paulette
December 1994
Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9837
Academic Journal
Simulations of water using the exnteded simple point charge (SPC/E) model at temperatures between 190 and 330 K were performed using molecular dynamics techniques. A maximum in the density at 1 bar pressure was found to occur at 235 K. The energies and diffusivities are also reported. The SPC/E-modeled water exhibits a glass transition ∼177 K. No crystallization events were observed during the course of the long simulations. © 1994 American Institute of Physics.


Related Articles

  • Conformational transition behavior around glass transition temperature. Liang, Taining; Yang, Yong; Guo, Dawei; Yang, Xiaozhen // Journal of Chemical Physics;1/22/2000, Vol. 112 Issue 4 

    The conformational transition behavior around the glass transition temperature has been studied by means of molecular dynamics through a model system, atactic polypropylene in bulk. Various criteria of the conformational transition were examined. A domain at barrier site is defined as the...

  • Length scale of dynamic heterogeneity in supercooled glycerol near T[sub g]. Reinsberg, S. A.; Qiu, X. H.; Wilhelm, M.; Spiess, H. W.; Ediger, M. D. // Journal of Chemical Physics;5/1/2001, Vol. 114 Issue 17 

    This letter presents the first direct measurement of the length scale of dynamic heterogeneity in a low molecular weight glass former without the perturbing effect of probe molecules or confinement. Using a multidimensional [sup 13]C solid-state exchange NMR experiment, 1 nm heterogeneities were...

  • Glass transition and atomic structures in supercooled Ga[sub 0.15]Zn[sub 0.15]Mg[sub 0.7]... Zhao-Hui jin; Ke Lu; Yan-Dong Gong; Zhuang-Qi Hu // Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8830 

    Simulates glass transition in supercooled gallium, zinc and magnesium metallic liquid by making use of a constant-pressure molecular dynamics technique via the pairwise interatomic potentials. Calculation from a self-consistent nonlocal model pseudopotential theory; Structures of liquids and...

  • Glass formation in simple ionic systems via constant pressure molecular dynamics. Kumta, Prashant N.; Deymier, Pierre A.; Risbud, Subhash H. // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p7384 

    The utility of constant pressure molecular dynamics (MD) in studies of glass formation is demonstrated by choosing NaCl and ZnCl2 as examples of MX and MX2 salts. Rigid ion pair potentials have been used to model the two salts. Results of these simulations are in good agreement with general...

  • A monatomic system with a liquid-liquid critical point and two distinct glassy states. Limei Xu; Buldyrev, Sergey V.; Giovambattista, Nicolas; Angell, C. Austen; Stanley, H. Eugene // Journal of Chemical Physics;2/7/2009, Vol. 130 Issue 5, pN.PAG 

    We study the glass transition (GT) in a model system that exhibits the presence of more than one liquid or glassy state (“polyamorphism”) using molecular dynamics simulations. We study the Jagla model [E. A. Jagla, J. Chem. Phys. 111, 8980 (1999)], a two-scale spherically symmetric...

  • Glass transition and dynamics of poly(vinyl pyrrolidone)-water mixture. Miyara, M.; Sakuramatsu, Y.; Sasaki, K.; Kita, R.; Shinyashiki, N.; Yagihara, S. // AIP Conference Proceedings;Feb2013, Vol. 1518 Issue 1, p300 

    Broadband dielectric measurements of poly(vinyl pyrrolidone) (PVP)-water mixture were performed in a frequency range of 10 mHz - 50 GHz and at temperatures between 118 K and 318 K. The relaxation processes caused by the reorientational motion of water molecules (h-process) and the local chain...

  • Structural dynamics of supercooled water from quasielastic neutron scattering and molecular simulations. Qvist, Johan; Schober, Helmut; Halle, Bertil // Journal of Chemical Physics;4/14/2011, Vol. 134 Issue 14, p144508 

    One of the outstanding challenges presented by liquid water is to understand how molecules can move on a picosecond time scale despite being incorporated in a three-dimensional network of relatively strong H-bonds. This challenge is exacerbated in the supercooled state, where the dramatic...

  • Molecular dynamics simulations of a pressure-induced glass transition. Shumway, Shelly L.; Clarke, Andrew S.; Jónsson, Hannes // Journal of Chemical Physics;1/22/1995, Vol. 102 Issue 4, p1796 

    We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric–isothermal ensemble. The viscosity of the liquid increases with pressure, undergoing a broadened transition into a structurally...

  • On the reproducibility of glasses. Speedy, Robin J. // Journal of Chemical Physics;5/1/1994, Vol. 100 Issue 9, p6684 

    The reproducibility of glasses of 500 hard spheres is examined. Most amorphous packings are shown to tend to the limiting density z=0.870±0.008 (relative to the close packed crystal). When the fluid is compressed through the glass transition, in a molecular dynamics experiment, fast enough to...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics