Thermodynamics of Coarse Grained Models of Super-Cooled Liquids

In recent papers, we have argued that kinetically constrained coarse grained models can be applied to understand dynamic properties of glass forming materials, and we have used this approach in various applications that appear to validate this view. In one such paper [J.P. Garrahan and D. Chandler, Proc. Nat. Acad. Sci. USA 100, 9710 (2003)], among other things we argued that this approach also explains why the heat capacity discontinuity at the glass transition is generally larger for fragile materials than for strong materials. In the preceding article, Biroli, Bouchaud and Tarjus (BB&T) [cond-mat/0412024] have objected to our explanation on this point, arguing that the class of models we apply is inconsistent with both the absolute size and temperature dependence of the experimental specific heat. Their argument, however, neglects parameters associated with the coarse graining. Accounting for these parameters, we show here that our treatment of dynamics is not inconsistent with heat capacity discontinuities.Comment: 5 pages, 2 figures. Revised version to appear in J. Chem. Phy

Pursuit on a Graph Using Partial Information

The optimal control of a "blind" pursuer searching for an evader moving on a road network and heading at a known speed toward a set of goal vertices is considered. To aid the "blind" pursuer, certain roads in the network have been instrumented with Unattended Ground Sensors (UGSs) that detect the evader's passage. When the pursuer arrives at an instrumented node, the UGS therein informs the pursuer if and when the evader visited the node. The pursuer's motion is not restricted to the road network. In addition, the pursuer can choose to wait/loiter for an arbitrary time at any UGS location/node. At time 0, the evader passes by an entry node on his way towards one of the exit nodes. The pursuer also arrives at this entry node after some delay and is thus informed about the presence of the intruder/evader in the network, whereupon the chase is on - the pursuer is tasked with capturing the evader. Because the pursuer is "blind", capture entails the pursuer and evader being collocated at an UGS location. If this happens, the UGS is triggered and this information is instantaneously relayed to the pursuer, thereby enabling capture. On the other hand, if the evader reaches one of the exit nodes without being captured, he is deemed to have escaped. We provide an algorithm that computes the maximum initial delay at the entry node for which capture is guaranteed. The algorithm also returns the corresponding optimal pursuit policy

An integral equation method for a boundary value problem arising in unsteady water wave problems

In this paper we consider the 2D Dirichlet boundary value problem for Laplace’s equation in a non-locally perturbed half-plane, with data in the space of bounded and continuous functions. We show uniqueness of solution, using standard Phragmen-Lindelof arguments. The main result is to propose a boundary integral equation formulation, to prove equivalence with the boundary value problem, and to show that the integral equation is well posed by applying a recent partial generalisation of the Fredholm alternative in Arens et al [J. Int. Equ. Appl. 15 (2003) pp. 1-35]. This then leads to an existence proof for the boundary value problem. Keywords. Boundary integral equation method, Water waves, Laplace’

Computer Assembly of Cluster-Forming Amphiphilic Dendrimers

Recent theoretical studies have predicted a new clustering mechanism for soft matter particles that interact via a certain kind of purely repulsive, bounded potentials. At sufficiently high densities, clusters of overlapping particles are formed in the fluid, which upon further compression crystallize into cubic lattices with density-independent lattice constants. In this work we show that amphiphilic dendrimers are suitable colloids for the experimental realization of this phenomenon. Thereby, we pave the way for the synthesis of such macromolecules, which form the basis for a novel class of materials with unusual properties.Comment: 4 pages, 4 figures, 1 tabl

The Most Detailed Picture Yet of an Embedded High-mass YSO

High-mass star formation is not well understood chiefly because examples are deeply embedded, relatively distant, and crowded with sources of emission. Using VLA and VLBA observations of water and SiO maser emission, we have mapped in detail the structure and proper motion of material 20-500 AU from the closest high-mass YSO, radio source-I in the Orion KL region. We observe streams of material driven in a rotating, wide angle, bipolar wind from the surface of an edge-on accretion disk. The example of source-I provides strong evidence that high-mass star formation proceeds via accretionComment: typo corrected and word added to abstract 6 pages including 4 B&W figures. To appear in the Proceeding of IAU Symposium 221, Star Formation at High Angular Resolution, Editors M. Burton, R. Jayawardhana & T. Bourke, Astronomical Society of the Pacifi

Dynamical Exchanges in Facilitated Models of Supercooled liquids

We investigate statistics of dynamical exchange events in coarse--grained models of supercooled liquids in spatial dimensions $d=1$, 2, and 3. The models, based upon the concept of dynamical facilitation, capture generic features of statistics of exchange times and persistence times. Here, distributions for both times are related, and calculated for cases of strong and fragile glass formers over a range of temperatures. Exchange time distributions are shown to be particularly sensitive to the model parameters and dimensions, and exhibit more structured and richer behavior than persistence time distributions. Mean exchange times are shown to be Arrhenius, regardless of models and spatial dimensions. Specifically, $\sim c^{-2}$, with $c$ being the excitation concentration. Different dynamical exchange processes are identified and characterized from the underlying trajectories. We discuss experimental possibilities to test some of our theoretical findings.Comment: 11 pages, 14 figures, minor corrections made, paper published in Journal of Chemical Physic

The projection of a nonlocal mechanical system onto the irreversible generalized Langevin equation, II: Numerical simulations

The irreversible generalized Langevin equation (iGLE) contains a nonstationary friction kernel that in certain limits reduces to the GLE with space-dependent friction. For more general forms of the friction kernel, the iGLE was previously shown to be the projection of a mechanical system with a time-dependent Hamiltonian. [R. Hernandez, J. Chem. Phys. 110, 7701 (1999)] In the present work, the corresponding open Hamiltonian system is further explored. Numerical simulations of this mechanical system illustrate that the time dependence of the observed total energy and the correlations of the solvent force are in precise agreement with the projected iGLE.Comment: 8 pages, 9 figures, submitted to J. Chem. Phy

A statistical mechanics framework for static granular matter

The physical properties of granular materials have been extensively studied in recent years. So far, however, there exists no theoretical framework which can explain the observations in a unified manner beyond the phenomenological jamming diagram [1]. This work focuses on the case of static granular matter, where we have constructed a statistical ensemble [2] which mirrors equilibrium statistical mechanics. This ensemble, which is based on the conservation properties of the stress tensor, is distinct from the original Edwards ensemble and applies to packings of deformable grains. We combine it with a field theoretical analysis of the packings, where the field is the Airy stress function derived from the force and torque balance conditions. In this framework, Point J characterized by a diverging stiffness of the pressure fluctuations. Separately, we present a phenomenological mean-field theory of the jamming transition, which incorporates the mean contact number as a variable. We link both approaches in the context of the marginal rigidity picture proposed by [3, 4].Comment: 21 pages, 15 figure

Spin-torque switching: Fokker-Planck rate calculation

We describe a new approach to understanding and calculating magnetization switching rates and noise in the recently observed phenomenon of "spin-torque switching". In this phenomenon, which has possible applications to information storage, a large current passing from a pinned ferromagnetic (FM) layer to a free FM layer switches the free layer. Our main result is that the spin-torque effect increases the Arrhenius factor $\exp(-E/kT)$ in the switching rate, not by lowering the barrier $E$, but by raising the effective spin temperature $T$. To calculate this effect quantitatively, we extend Kramers' 1940 treatment of reaction rates, deriving and solving a Fokker-Planck equation for the energy distribution including a current-induced spin torque of the Slonczewski type. This method can be used to calculate slow switching rates without long-time simulations; in this Letter we calculate rates for telegraph noise that are in good qualitative agreement with recent experiments. The method also allows the calculation of current-induced magnetic noise in CPP (current perpendicular to plane) spin valve read heads.Comment: 11 pages, 8 figures, 1 appendix Original version in Nature format, replaced by Phys. Rev. Letters format. No substantive change

Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals

In the free energy of hydration of a solute, the chemical contribution is given by the free energy required to expel water molecules from the coordination sphere and the packing contribution is given by the free energy required to create the solute-free coordination sphere (the observation volume) in bulk water. With the SPC/E water model as a reference, we examine the chemical and packing contributions in the free energy of water simulated using different electron density functionals. The density is fixed at a value corresponding to that for SPC/E water at a pressure of 1 bar. The chemical contribution shows that water simulated at 300 K with BLYP is somewhat more tightly bound than water simulated at 300 K with the revPBE functional or at 350 K with the BLYP and BLYP-D functionals. The packing contribution for various radii of the observation volume is studied. In the size range where the distribution of water molecules in the observation volume is expected to be Gaussian, the packing contribution is expected to scale with the volume of the observation sphere. Water simulated at 300 K with the revPBE and at 350 K with BLYP-D or BLYP conforms to this expectation, but the results suggest an earlier onset of system size effects in the BLYP 350 K and revPBE 300 K systems than that observed for either BLYP-D 350 K or SPC/E. The implication of this observation for constant pressure simulations is indicated. For water simulated at 300 K with BLYP, in the size range where Gaussian distribution of occupation is expected, we instead find non-Gaussian behavior, and the packing contribution scales with surface area of the observation volume, suggesting the presence of heterogeneities in the system