Crossover to Potential Energy Landscape Dominated Dynamics in a Model Glass-forming Liquid

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent dynamics'' approach we find direct numerical evidence for the long held view that below a crossover temperature, $T_x$, the liquid's dynamics can be separated into (i) vibrations around inherent structures and (ii) transitions between inherent structures (M. Goldstein, J. Chem. Phys. {\bf 51}, 3728 (1969)), i.e., the dynamics become ``dominated'' by the potential energy landscape. In agreement with previous proposals, we find that $T_x$ is within the vicinity of the mode-coupling critical temperature $T_c$. We further find that at the lowest temperature simulated (close to $T_x$), transitions between inherent structures involve cooperative, string like rearrangements of groups of particles moving distances substantially smaller than the average interparticle distance.Comment: Expanded from 4 to 7 page

Arachnoid web: a mystery unravelled

A 47-year-old lady came with complaints of dull aching low backache and numbness over both the lower limbs since six months, aggravated since one week. She had tenderness over dorsal (D8-D10) and lumbar (L4-L5) spinal and paraspinal regions. Radiographs were inconclusive. Plain and contrast Magnetic resonance imaging (MRI) of the dorso-lumbar (D-L) spine with whole spine screening were also inconclusive initially. But close observation and serial viewing of all the sections revealed features of an arachnoid web at D7-D8 vertebral level. Patient underwent D7, D8 laminectomy with durotomy and arachnoid web excision. She had considerable improvement in her symptoms after the surgery. Hence, prompt recognition and early surgery ensure good outcomes in this uncommon yet relevant clinical entity

Anisotropic Local Stress and Particle Hopping in a Deeply Supercooled Liquid

The origin of the microscopic motions that lead to stress relaxation in deeply supercooled liquid remains unclear. We show that in such a liquid the stress relaxation is locally anisotropic which can serve as the driving force for the hopping of the system on its free energy surface. However, not all hopping are equally effective in relaxing the local stress, suggesting that diffusion can decouple from viscosity even at local level. On the other hand, orientational relaxation is found to be always coupled to stress relaxation.Comment: 4 pages, 3 figure

Energy landscape of a Lennard-Jones liquid: Statistics of stationary points

Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation k(u) is revealed. The degree of instability of typical stationary points vanishes at a threshold potential energy, which lies above the energy of the lowest glassy minima of the system. The energies of the inherent states, as obtained by the Stillinger-Weber method, approach the threshold energy at a temperature close to the mode-coupling transition temperature Tc.Comment: 4 RevTeX pages, 6 eps figures. Revised versio

Liquid Limits: The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids

The liquid-gas spinodal and the glass transition define ultimate boundaries beyond which substances cannot exist as (stable or metastable) liquids. The relation between these limits is analyzed {\it via} computer simulations of a model liquid. The results obtained indicate that the liquid - gas spinodal and the glass transition lines intersect at a finite temperature, implying a glass - gas mechanical instability locus at low temperatures. The glass transition lines obtained by thermodynamic and dynamic criteria agree very well with each other.Comment: 5 pages, 4 figures, to appear in Phys. Rev. Let

Mechanical properties of nanotube sheets: Alterations in joint morphology and achievable moduli in manufacturable materials

Nanotube sheets, or “bucky papers,” have been proposed for use in actuating, structural and electrochemical systems, based in part on their potential mechanical properties. Here, we present results of detailed simulations of networks of nanotubes/ropes, with special emphasis on the effect of joint morphology. We perform detailed simulations of three-dimensional joint deformation, and use the results to inform simulations of two-dimensional (2D) networks with intertube connections represented by torsion springs. Upper bounds are established on moduli of nanotube sheets, using the 2D Euler beam-network simulations. Comparisons of experimental and simulated response for HiPco-nanotube and laser-ablated nanotube sheets, indicate that ∼2–30-fold increases in moduli may be achievable in these materials. Increasing the numbers of interrope connections appears to be the best target for improving nanotube sheet stiffnesses in materials containing straight segments. © 2004 American Institute of Physics.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70283/2/JAPIAU-95-8-4335-1.pd

Potential Energy Landscape Equation of State

Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based only on the volume dependence of these landscape properties is derived. Vibrational and configurational contributions to pressure are sorted out in a transparent way. Predictions are successfully compared with data from extensive molecular dynamics simulations of a simple model for the fragile liquid orthoterphenyl.Comment: RevTeX4, 4 pages, 5 figure

Finite-Size Effects in a Supercooled Liquid

We study the influence of the system size on various static and dynamic properties of a supercooled binary Lennard-Jones liquid via computer simulations. In this way, we demonstrate that the treatment of systems as small as N=65 particles yields relevant results for the understanding of bulk properties. Especially, we find that a system of N=130 particles behaves basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis

Blue luminescence of Au nanoclusters embedded in silica matrix

Photoluminescence study using the 325 nm He-Cd excitation is reported for the Au nanoclusters embedded in SiO2 matrix. Au clusters are grown by ion beam mixing with 100 KeV Ar+ irradiation on Au [40 nm]/SiO2 at various fluences and subsequent annealing at high temperature. The blue bands above ~3 eV match closely with reported values for colloidal Au nanoclusters and supported Au nanoislands. Radiative recombination of sp electrons above Fermi level to occupied d-band holes are assigned for observed luminescence peaks. Peaks at 3.1 eV and 3.4 eV are correlated to energy gaps at the X- and L-symmetry points, respectively, with possible involvement of relaxation mechanism. The blue shift of peak positions at 3.4 eV with decreasing cluster size is reported to be due to the compressive strain in small clusters. A first principle calculation based on density functional theory using the full potential linear augmented plane wave plus local orbitals (FP-LAPW+LO) formalism with generalized gradient approximation (GGA) for the exchange correlation energy is used to estimate the band gaps at the X- and L-symmetry points by calculating the band structures and joint density of states (JDOS) for different strain values in order to explain the blueshift of ~0.1 eV with decreasing cluster size around L-symmetry point.Comment: 13 pages, 7 Figures Only in PDF format; To be published in J. of Chem. Phys. (Tentative issue of publication 8th December 2004