Search results for "AWS"
showing 10 items of 239 documents
Static and dynamic properties of a viscous silica melt
1999
We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from ${O(10}^{\ensuremath{-}2})$ P to ${O(10}^{2})$ P. We show that even at temperatures as high as 4000 K the structure of this system is very similar to the random tetrahedral network found in silica at lower temperatures. The temperature dependence of the concentration of the defects in this network shows an Arrhenius law. From the partial structure factors we calculate the neutron scattering function and find that it agrees very well with experimental neutron scatte…
Effective temperature and scaling laws of polarized quantum vortex bundles
2011
Abstract An effective non-equilibrium temperature is defined for (locally) polarized and dense turbulent superfluid vortex bundles, related to the average energy of the excitations (Kelvin waves) of vortex lines. In the quadratic approximation of the excitation energy in terms of the wave amplitude A, a previously known scaling relation between amplitude and wavelength k of Kelvin waves in polarized bundles, namely A ∝ k − 1 / 2 , follows from the homogeneity of the effective temperature. This result is analogous to that of the well-known equipartition result in equilibrium systems.
Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture II: Intermediate Scattering Function and Dynamic Susceptibility
1995
We have performed a molecular dynamics computer simulation of a supercooled binary Lennard-Jones system in order to compare the dynamical behavior of this system with the predictions of the idealized version of mode-coupling theory (MCT). By scaling the time $t$ by the temperature dependent $\alpha$-relaxation time $\tau(T)$, we find that in the $\alpha$-relaxation regime $F(q,t)$ and $F_s(q,t)$, the coherent and incoherent intermediate scattering functions, for different temperatures each follows a $q$-dependent master curve as a function of scaled time. We show that during the early part of the $\alpha$-relaxation, which is equivalent to the late part of the $\beta$-relaxation, these mast…
Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules
1997
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of interaction-site potentials of the Lennard-Jones type. In agreement with mode-coupling theory (MCT), we find that the relaxation times of the orientational time correlation functions C_1^(s), C_2^(s) and C_1 show at low temperatures a power-law with the same critical temperature T_c, and which is also identical to the critical temperature for the translational degrees of freedom. In contrast to MCT we find, however, that for these correlators the time-tempera…
Microscopic theory for the glass transition in a system without static correlations
2002
We study the orientational dynamics of infinitely thin hard rods of length L, with the centers-of-mass fixed on a simple cubic lattice with lattice constant a.We approximate the influence of the surrounding rods onto dynamics of a pair of rods by introducing an effective rotational diffusion constant D(l),l=L/a. We get D(l) ~ [1-v(l)], where v(l) is given through an integral of a time-dependent torque-torque correlator of an isolated pair of rods. A glass transition occurs at l_c, if v(l_c)=1. We present a variational and a numerically exact evaluation of v(l).Close to l_c the diffusion constant decreases as D(l) ~ (l_c-l)^\gamma, with \gamma=1. Our approach predicts a glass transition in t…
Multiscale Computer Simulations in Physics, Chemistry, and Biology: The Example Of Silica
2002
We show to what extent molecular dynamics simulations (MD) can explore struc-tural and dynamic properties of atomic systems whereby the system under consideration is amorphous silica (SiO2). Two studies are presented: (i) a large scale simulation of the dynam-ics of a SiO2 melt and (ii) the investigation of free silica surfaces where a mixture of a classical MD and a Car-Parrinello molecular dynamics is used.
SCALING THEORY AND THE CLASSIFICATION OF PHASE TRANSITIONS
1992
The recent classification theory for phase transitions (R. Hilfer, Physica Scripta 44, 321 (1991)) and its relation with the foundations of statistical physics is reviewed. First it is outlined how Ehrenfests classification scheme can be generalized into a general thermodynamic classification theory for phase transitions. The classification theory implies scaling and multiscaling thereby eliminating the need to postulate the scaling hypothesis as a fourth law of thermodynamics. The new classification has also led to the discovery and distinction of nonequilibrium transitions within equilibrium statistical physics. Nonequilibrium phase transitions are distinguished from equilibrium transiti…
Dynamics of Polymer Chains Confined in Slit-Like Pores
1996
Monte Carlo simulations of an off-lattice bead spring model of polymer chains are presented, confining the chains between two repulsive parallel planes a distance D apart. Varying the chain length N from N = 16 to N = 128, we show that under good solvent conditions the chains behave like two-dimensional self-avoiding walks, their mean square gyration radius scales as (R g 2 ) N 2v with v = 3/4. The density profile across the slit is independent of N and maximal in the center of the slit. The dynamical properties of the chains are found to be in full agreement with the Rouse model with excluded volume in d = 2 dimensions, the relaxation times vary like τ N Z with z = 2v +1 = 5/2, the diffusi…
Emergent hydrodynamics in a strongly interacting dipolar spin ensemble.
2021
Conventional wisdom holds that macroscopic classical phenomena naturally emerge from microscopic quantum laws. However, despite this mantra, building direct connections between these two descriptions has remained an enduring scientific challenge. In particular, it is difficult to quantitatively predict the emergent "classical" properties of a system (e.g. diffusivity, viscosity, compressibility) from a generic microscopic quantum Hamiltonian. Here, we introduce a hybrid solid-state spin platform, where the underlying disordered, dipolar quantum Hamiltonian gives rise to the emergence of unconventional spin diffusion at nanometer length scales. In particular, the combination of positional di…
A numerical study of postshock oscillations in slowly moving shock waves
2003
Abstract Godunov-type methods and other shock capturing schemes can display pathological behavior in certain flow situations. This paper discusses the numerical anomaly associated to slowly moving shocks. We present a series of numerical experiments that illustrate the formation and propagation of this pathology, and allows us to establish some conclusions and question some previous conjectures for the source of the numerical noise. A simple diagnosis on an explicit Steger-Warming scheme shows that some intermediate states in the first time steps deviate from the true direction and contaminate the flow structure. A remedy is presented in the form of a new flux split method with an entropy i…