Structural studies of an organic liquid through the glass transition

Leheny, Robert L.; Menon, Narayanan; Nagel, Sidney R.; Long Price, David; Suzuya, Kentaro; Thiyagarajan, P.
November 1996
Journal of Chemical Physics;11/1/1996, Vol. 105 Issue 17, p7783
Academic Journal
We have performed neutron diffraction experiments on deuterated propylene glycol, an organic glass former, at temperatures ranging from where its dynamical response approaches that of normal liquids to below the point where relaxation times appear to diverge. Our studies extend over a very broad range of scattering wave vector (0.01


Related Articles

  • Molecular dynamics of glass-forming liquids: Structure and dynamics of liquid metatoluidine. Chelli, Riccardo; Cardini, Gianni; Procacci, Piero; Righini, Roberto; Califano, Salvatore // Journal of Chemical Physics;4/8/2002, Vol. 116 Issue 14, p6205 

    A molecular dynamics simulation has been performed to investigate the structure and the dynamics of liquid and supercooled metatoluidine. H-bonding and clustering has been shown to dominate the structure of the liquid. An extensive analysis of the cluster formation and of its relation with the...

  • A computational multiscale strategy to the study of amorphous materials. Malavasi, G.; Menziani, M. C.; Pedone, A.; Civalleri, B.; Corno, M.; Ugliengo, P. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Jun2007, Vol. 117 Issue 5/6, p933 

    A first step towards a computational multiscale approach has been adopted here to deal with the computational simulation of the Hench bioglass® 45S5, an amorphous material of 48.1% SiO2, 25.9% CaO, 22.2% Na2O and 3.7% P2O5 composition. Molecular dynamics simulations based on classical force...

  • 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 combined experimental and computational study on the material properties of shape memory polyurethane. Zhang, Cuili; Hu, Jinlian; Ji, Fenglong; Fan, Ying; Liu, Yan // Journal of Molecular Modeling;Apr2012, Vol. 18 Issue 4, p1263 

    A type of shape memory polyurethane with 60 wt% hard segments (SMPU60) was prepared. Its material properties were tested by dynamic mechanical analysis (DMA) and Instron, and simulated using fully atomistic molecular dynamics (MD). The glass transition temperature ( T) of SMPU60 determined by...

  • Role of hydrogen bonds in the fast dynamics of binary glasses of trehalose and glycerol: A molecular dynamics simulation study. Dirama, Taner E.; Carri, Gustavo A.; Sokolov, Alexei P. // Journal of Chemical Physics;3/15/2005, Vol. 122 Issue 11, p114505 

    Trehalose-glycerol mixtures are known to be effective in the long time preservation of proteins. However, the microscopic mechanism of their effective preservation abilities remains unclear. In this article we present a molecular dynamics simulation study of the short time, less than 1 ns,...

  • 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...


Read the Article


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

Try another library?
Sign out of this library

Other Topics