The smart-darting algorithm is a Monte Carlo based simulation method used to overcome quasiergodicity problems associated with disconnected regions of configurations space separated by high energy barriers. As originally implemented, the smart-darting method works well for clusters at low temperatures with the angular momentum restricted to zero and where there are no transitions to permutation...

Abstract: Auto-ignited gel combustion process has been used for producing a red hematite-zircon based pigment. The combustible mixtures contained the metal nitrates and citric acid as oxidizers and fuel, respectively. Sodium silicate (water glass) was used as silica source for producing zircon phase. X-Ray Diffractometery, Electron Microscopy and Simultaneous Thermal Analysis were used for ...

Multimodal structures in the sampling density (e.g. two competing phases) can be a serious problem for traditional Markov Chain Monte Carlo (MCMC), because correct sampling of the different structures can only be guaranteed for infinite sampling time. Samples may not decouple from the initial configuration for a long time and autocorrelation times may be hard to determine. We analyze a suitable...

Parallel Tempering (PT) is an effective algorithm to overcome the slow convergence in low-temperature protein simulation by initiating multiple systems to run at multiple temperature levels and randomly switch with neighbor temperature levels. We implemented the PT scheme in the Rosetta to explore the rough energy landscape in protein folding and to improve the success rate of Rosetta in topolo...

Let M be a finite or countable set of models (here we only deal with finite M but Bayes factors make sense for countable M). For each model m ∈ M we have the prior probability of the model pri(m). It does not matter if this prior on models is unnormalized. Each model m has a parameter space Θm and a prior g(θ | m), θ ∈ Θm The spaces Θm can and usually do have different dimensions. That’s the po...

Two nondestructive electromagnetic/magnetic techniques including hysteresis loop and eddy current methodologies have been used to characterize microstructural changes of AISI D2 cold work tool steel as a result of quench and tempering treatments. To measure the fraction retained austenite in quenched microstructure, six specimens were austenitized in the range  of 1000-1130 °C. Samples austenit...

The effects of intercritical annealing and subcritical tempering on the mechanical properties and corrosion resistance of mild steel were studied. It was revealed that intercritical annealing followed by quenching resulted in the development of a ferritic-martensitic dual phase (DP) microstructure with high tensile strength, disappearance of the yield-point phenomenon, superior work-hardening b...