Journal ArticleDOI
Molecular dynamics studies of the vitreous state: Simple ionic systems and silica
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In this paper, the authors examined the second order thermodynamic properties of a simple ionic MX and MX2 type glasses and showed that the vitreous state in this case is insensitive to the thermodynamic stress history up to a maximum computationally permissible relaxation time of around 10−10 sec.Abstract:
Some applications of molecular dynamics calculations to the vitreous state have been examined for simple ionic MX and MX2 type glasses. The MX system which corresponds to a hypothetical vitreous and supercooled amorphous KCl is found to undergo an isobaric transition in the region of 0.3 Tf and an isothermal transition at around 35 kbar (T=Tf). The transition is evidenced by a discontinuity in second order thermodynamic properties and may be associated with a virtual disappearance of translational diffusion. By employing a variety of irreversible stress histories, the vitreous state in this case is shown to be insensitive to the thermodynamic stress history up to a maximum computationally permissible relaxation time of around 10−10 sec. Simulations are also reported for some ionic liquids of MX2 stoichiometry which, in contrast with KCl, have glass‐forming ability (BeF2, ZnCl2, and SiO2). Although the relaxation times involved in laboratory glass formation far exceed the long‐time limit of computer ’’expe...read more
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Formation of glasses from liquids and biopolymers.
TL;DR: The onset of a sharp change in ddT( is the Debye-Waller factor and T is temperature) in proteins, which is controversially indentified with the glass transition in liquids, is shown to be general for glass formers and observable in computer simulations of strong and fragile ionic liquids, where it proves to be close to the experimental glass transition temperature.
Journal ArticleDOI
Water: A Tale of Two Liquids
Paola Gallo,Katrin Amann-Winkel,Charles Angell,Mikhail A. Anisimov,Frédéric Caupin,Charusita Chakravarty,Erik Lascaris,Thomas Loerting,Athanassios Z. Panagiotopoulos,John Russo,Jonas A. Sellberg,Harry Eugene Stanley,Hajime Tanaka,Carlos Vega,Limei Xu,Lars G. M. Pettersson +15 more
TL;DR: The behavior of water in the regime from ambient conditions to the deeply supercooled region is described and some of the possible experimental lines of research that are essential to complete a global picture that still needs to be completed.
Journal ArticleDOI
Viscosity of liquid silica, silicates and alumino-silicates
TL;DR: Viscosity measurements for amorphous silica and liquids belonging to the systems SiO2-M, SiO 2-Al2O3-M as mentioned in this paper, where M is an alkali-earth metal oxide, MnO, or alumina, and where N = Na2O or K2O.
Journal ArticleDOI
Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments
TL;DR: Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments / Albert Rimola;Dominique Costa;Mariona Sodupe;Jean-François Lambert; Piero Ugliengo.
References
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Journal ArticleDOI
Correlations in the Motion of Atoms in Liquid Argon
TL;DR: In this article, a system of 864 particles interacting with a Lennard-Jones potential and obeying classical equations of motion has been studied on a digital computer (CDC 3600) to simulate molecular dynamics in liquid argon at 94.4 degrees K and a density of 1.374 g.
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Random packings and the structure of simple liquids. I. The geometry of random close packing
TL;DR: In this article, a set of polyhedral subunits essentially inverse to the packing in real space is derived, and several possible descriptive parameters are proposed to characterize an irregular array in formal mathematical terms.
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Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
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The structure of vitreous silica
R. L. Mozzi,B. E. Warren +1 more
TL;DR: In this paper, a new study of the structure of vitreous silica has been made under greatly improved conditions, using Rh Kα radiation with the method of fluorescence excitation, reliable intensity values were measured to 4π sinθ/λ = 20.
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Studies in Molecular Dynamics. II. Behavior of a Small Number of Elastic Spheres
B. J. Alder,T. E. Wainwright +1 more
TL;DR: In this article, the equation of state and the collision rate for systems ranging in size from four to 500 particles are described, and the dependence of the results on the number of particles is qualitatively discussed and insight is gained as to what is required of more accurate analytical theories.