We perform molecular dynamics simulations of a one-component glass-forming liquid and use the inherent structure formalism to test the predictions of the Adam-Gibbs (AG) theory and to explore the possible connection between these predictions and spatially heterogeneous dynamics. We calculate the temperature dependence of the average potential energy of the equilibrium liquid and show that it obeys the RosenfeldTarazona T 3/5 law for low temperature T, while the average inherent structure energy is found to be inversely proportional to temperature at low T, consistent with a Gaussian distribution of potential energy minima. We investigate the shape of the basins around the local minima in configuration space via the average basin vibrational frequency and show that the basins become slightly broader upon cooling. We evaluate the configurational entropy S conf , a measure of the multiplicity of potential energy minima sampled by the system, and test the validity of the AG relation between S conf and the bulk dynamics. We quantify the dynamically heterogeneous motion by analyzing the motion of particles that are mobile on short and intermediate time scales relative to the characteristic bulk relaxation time. These mobile particles move in one-dimensional "strings", and these strings form clusters with a well-defined average cluster size. The AG approach predicts that the minimum size of cooperatively rearranging regions (CRR) of molecules is inversely proportional to S conf , and recently (Phys. Rev. Lett. 2003, 90, 085506) it has been shown that the mobile-particle clusters are consistent with the CRR envisaged by Adam and Gibbs. We test the possibility that the mobile-particle strings, rather than clusters, may describe the CRR of the Adam-Gibbs approach. We find that the strings also follow a nearly inverse relation with S conf . We further show that the logarithm of the time when the strings and clusters are maximum, which occurs in the late--relaxation regime of the intermediate scattering function, follows a linear relationship with 1/TS conf , in agreement with the AG prediction for the relationship between the configurational entropy and the characteristic time for the liquid to undergo a transition to a new configuration. Since strings are the basic elements of the clusters, we propose that strings are a more appropriate measure of the minimum size of a CRR that leads to configurational transitions. That the cluster size also has an inverse relationship with S conf may be a consequence of the fact that the clusters are composed of strings.

Using data from molecular dynamics computer simulations of the one-component Dzugutov liquid and of BKS silica in metastable equilibrium supercooled states, we examine ideas introduced by Garrahan and Chandler (GC) in their dynamic facilitation (DF) model of the glass transition. Utilizing a recently introduced measure of DF, we find that DF is important for particle motion in both the supercooled Dzugutov liquid and in the BKS silica melt, that mobility propagates continuously, and that this effect becomes increasingly pronounced with decreasing T. We show that, in both systems, dynamic facilitation is strongest on the time scale of the late-beta relaxation, where clusters of highly mobile neighboring particles escaping from their cages are largest and, except for the silicon atoms in BKS silica, stringlike motion is most prominent. By comparing the two systems, we show that the temperature dependence of one measure of DF as the mode-coupling temperature is approached from high temperature is similar, once the temperature dependence of the structural relaxation time in each system is scaled out.

No abstract

This paper explores the methods and results confirming the baseline assumption that LHCONE[1] (Large Hadron Collider Open Network Environment) traffic is science traffic. The LHCONE is a network conceived to support globally distributed collaborative science. LHCONE connects thousands of researchers to Large Hadron Collider (LHC) datasets at hundreds of universities and labs performing analysis within the global collaboration on high-energy physics. It is “Open” to all levels of the LHC as well as a short list of approved non-LHC science collaborations. LHCONE satisfies the need for a high performance global data transfer network of supporting scientific analysis. Even though LHCONE is a closed virtual private network, packets from non-LHCONE sites were found within the network on multiple occasions. This paper describes the findings, discusses the reasons and proposes some ideas on how to prevent “unroutable LHCONE packets” in order to maintain trust and integrity within the network.