Hybrid deterministic/stochastic algorithm for large sets of rate equations

We propose a hybrid algorithm for the time integration of large sets of rate equations coupled by a relatively small number of degrees of freedom. A subset containing fast degrees of freedom evolves deterministically, while the rest of the variables evolves stochastically. The emphasis is put on the coupling between the two subsets, in order to achieve both accuracy and efficiency. The algorithm is tested on the problem of nucleation, growth and coarsening of clusters of defects in iron, treated by the formalism of cluster dynamics. We show that it is possible to obtain results indistinguishable from fully deterministic and fully stochastic calculations, while speeding up significantly the computations with respect to these two cases.Comment: 9 pages, 7 figure

Experimental validation of a mathematical model for the evolution of the particle morphology of waterborne polymer-polymer hybrids: paving the way to the design and implementation of optimal polymerization strategies

Polymer-polymer composite nanoparticles allow both the improvement of the performance in stablished applications of waterborne polymer dispersions and targeting new applications that are out of reach of currently available products. The performance of these materials is determined by the particle morphology. To open the way to process optimization and on-line control of the particle morphology, the capability of the recently developed model to predict the evolution of the particle morphology during seeded semibatch emulsion polymerization process was evaluated. Structured polymer particles were synthesized by copolymerization of styrene and butyl acrylate (St-BA) on methyl methacrylate and butyl acrylate (MMA–BA) copolymer seeds of different Tgs. The model captured well the effect of process variables on the evolution of the particle morphology, opening the way to the design and implementation of optimal strategies.The financial support of the RECOBA project (funding from European Framework Horizon 2020, No. 636820) is gratefully acknowledged

A review of advances in pixel detectors for experiments with high rate and radiation

The Large Hadron Collider (LHC) experiments ATLAS and CMS have established hybrid pixel detectors as the instrument of choice for particle tracking and vertexing in high rate and radiation environments, as they operate close to the LHC interaction points. With the High Luminosity-LHC upgrade now in sight, for which the tracking detectors will be completely replaced, new generations of pixel detectors are being devised. They have to address enormous challenges in terms of data throughput and radiation levels, ionizing and non-ionizing, that harm the sensing and readout parts of pixel detectors alike. Advances in microelectronics and microprocessing technologies now enable large scale detector designs with unprecedented performance in measurement precision (space and time), radiation hard sensors and readout chips, hybridization techniques, lightweight supports, and fully monolithic approaches to meet these challenges. This paper reviews the world-wide effort on these developments.Comment: 84 pages with 46 figures. Review article.For submission to Rep. Prog. Phy

Exploring N-rich phases in LixNy clusters for hydrogen storage at nano-scale

We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid xc-functional is essential to address this problem as a local/semi-local functional simply fails even to predict a qualitative prediction. Most importantly, we find that though in bulk Lithium Nitride, Li rich phase, i.e. Li3N, is the stable stoichiometry, in small LixNy clusters N-rich phases are more stable at thermodynamic equilibrium. We further show a that these N-rich clusters are promising hydrogen storage material because of their easy adsorption and desorption ability at respectively low (< 300K) and moderately high temperature (> 600K).Comment: 5 pages, 4 figure

Optimization and evaluation of variability in the programming window of a flash cell with molecular metal-oxide storage

We report a modeling study of a conceptual nonvolatile memory cell based on inorganic molecular metal-oxide clusters as a storage media embedded in the gate dielectric of a MOSFET. For the purpose of this paper, we developed a multiscale simulation framework that enables the evaluation of variability in the programming window of a flash cell with sub-20-nm gate length. Furthermore, we studied the threshold voltage variability due to random dopant fluctuations and fluctuations in the distribution of the molecular clusters in the cell. The simulation framework and the general conclusions of our work are transferrable to flash cells based on alternative molecules used for a storage media

Thermal transport across grain boundaries in polycrystalline silicene: a multiscale modeling

During the fabrication process of large scale silicene through common chemical vapor deposition (CVD) technique, polycrystalline films are quite likely to be produced, and the existence of Kapitza thermal resistance along grain boundaries could result in substantial changes of their thermal properties. In the present study, the thermal transport along polycrystalline silicene was evaluated by performing a multiscale method. Non-equilibrium molecular dynamics simulations (NEMD) was carried out to assess the interfacial thermal resistance of various constructed grain boundaries in silicene as well as to examine the effects of tensile strain and the mean temperature on the interfacial thermal resistance. In the following stage, the effective thermal conductivity of polycrystalline silicene was investigated considering the effects of grain size and tensile strain. Our results indicate that the average values of Kapitza conductance at grain boundaries at room temperature were estimated nearly 2.56*10^9 W/m2K and 2.46*10^9 W/m2K through utilizing Tersoff and Stillinger-Weber interatomic potentials, respectively. Also, in spite of the mean temperature whose increment does not change Kapitza resistance, the interfacial thermal resistance can be controlled by applying strain. Furthermore, it was found that, by tuning the grain size of polycrystalline silicene, its thermal conductivity can be modulated up to one order of magnitude.Comment: 24 pages, 11 figure

Improved Battery Models of an Aggregation of Thermostatically Controlled Loads for Frequency Regulation

Recently it has been shown that an aggregation of Thermostatically Controlled Loads (TCLs) can be utilized to provide fast regulating reserve service for power grids and the behavior of the aggregation can be captured by a stochastic battery with dissipation. In this paper, we address two practical issues associated with the proposed battery model. First, we address clustering of a heterogeneous collection and show that by finding the optimal dissipation parameter for a given collection, one can divide these units into few clusters and improve the overall battery model. Second, we analytically characterize the impact of imposing a no-short-cycling requirement on TCLs as constraints on the ramping rate of the regulation signal. We support our theorems by providing simulation results.Comment: to appear in the 2014 American Control Conference - AC

Preparation and characterization of self assembled polymer nanocomposites

Polymerní nanokompozity na bázi polyhedrálních oligomerních silsesquioxanů (POSS) představují slibnou oblast výzkumu, která potenciálně může využít samouspořádávní při navrhování nových materiálů. Tato diplomová práce popisuje postup přípravy oktafenyl-POSS/PS, oktafenyl-POSS/PMMA a oktamethyl-POSS/PS systémů a charakterizaci jejich termomechanických vlastností v pevné fázi a reologických vlastností v roztoku. Získané výsledky jsou diskutovány s přihlédnutím k teoriím zabývajících se stavem disperze nanočástic.Polymer nanocomposites based on polyhedral oligomeric silsesquioxanes (POSS) are promising field which could potentially utilize self-assembly approach in designing new materials. In this thesis, a preparation protocol of octaphenyl-POSS/PS, octamethyl-POSS/PMMA and octamethyl-POSS/PS systems was described and thermomechanic properties in solid state and rheological properties in solution were investigated. The obtained results are discussed with focus on nanoparticles dispersion state theories.