Search results for "21"
showing 10 items of 34876 documents
Isophorone on Au/MgO/Ag(001) : Physisorption with Electrostatic Site Selection
2017
We report a computational study of isophorone C9H14O adsorption on a Ag(001)-supported ultrathin MgO film with Au adatoms and clusters employing density functional theory calculations. The calculations show that the keto form of isophorone is more stable than the enol tautomers both in gas phase and on the MgO/Ag(001) surface. The interaction between the keto isophorone and step and terrace sites of MgO/Ag(001) displays long interaction distances, relatively weakly exothermic adsorption energies, lack of charge transfer, and minor changes in the density of states, all of which indicate that the molecule merely physisorbs on the surface. The step sites are energetically preferred adsorption …
Jahn–Teller effects in Au25(SR)18
2016
The relationship between oxidation state, structure, and magnetism in many molecules is well described by first-order Jahn–Teller distortions. This relationship is not yet well defined for ligated nanoclusters and nanoparticles, especially the nano-technologically relevant gold-thiolate protected metal clusters. Here we interrogate the relationships between structure, magnetism, and oxidation state for the three stable oxidation states, −1, 0 and +1 of the thiolate protected nanocluster Au25(SR)18. We present the single crystal X-ray structures of the previously undetermined charge state Au25(SR)18+1, as well as a higher quality single crystal structure of the neutral compound Au25(SR)180. …
Vibrational Perturbations and Ligand–Layer Coupling in a Single Crystal of Au144(SC2H4Ph)60 Nanocluster
2015
We have determined vibrational signatures and optical gap of the Au144(PET)60 (PET: phenylethylthiol, SC2H4Ph) nanocluster solvated in deuterated dichloromethane (DCM-D2, CD2Cl2) and in a single crystal. For crystals, solid-state (13)C NMR and X-ray diffraction were also measured. A revised value of 2200 cm(-1) (0.27 eV) was obtained for the optical gap in both phases. The vibrational spectra of solvated AU144(PET)60 closely resembles that of neat PET, while the crystalline-state spectrum exhibits significant inhomogeneous spectral broadening, frequency shifts, intensity transfer between vibrational modes, and an increase in the overtone and combination transition intensities. Spectral broa…
A Unified AMBER-Compatible Molecular Mechanics Force Field for Thiolate-Protected Gold Nanoclusters.
2016
We present transferable AMBER-compatible force field parameters for thiolate-protected gold nanoclusters. Five different sized clusters containing both organo-soluble and water-soluble thiolate ligands served as test systems in MD simulations, and parameters were validated against DFT and experimental results. The cluster geometries remain intact during the MD simulations in various solvents, and structural fluctuations and energetics showed agreement with DFT calculations. Experimental diffusion coefficients and crystal structures were also reproduced with sufficient accuracy. The presented parameter set contains the minimum number of cluster-specific parameters enabling the use of these p…
Symmetry breaking in ligand-protected gold clusters probed by nonlinear optics
2016
The first hyperpolarizabilities of [Au25(SR)18](-1/0) and Au38(SR)24 clusters were determined by Hyper-Rayleigh Scattering. A strong dependence on the molecular symmetry was observed, and we explore two strategies to destroy the center of inversion in [Au25(SR)18](-1/0), protection by chiral ligands and alloying of the cluster with silver. This may open new avenues to applications of Au : SR clusters in second-order nonlinear optics.
Curvelet-based method for orientation estimation of particles
2013
A method based on the curvelet transform is introduced for estimating from two-dimensional images the orientation distribution of small anisotropic particles. Orientation of fibers in paper is considered as a particular application of the method. Theoretical aspects of the suitability of this method are discussed and its efficiency is demonstrated with simulated and real images of fibrous systems. Comparison is made with two traditionally used methods of orientation analysis, and the new curvelet-based method is shown to perform clearly better than these traditional methods.
Multicriteria evaluation of alternatives for remote monitoring systems of municipal buildings
2014
Abstract Conservation of natural resources drives municipalities to monitor their heat, power and water consumption more accurately. The objective of this study was to evaluate different implementation possibilities for remote monitoring systems for the municipal buildings of two medium-sized municipalities, Hollola and Nastola in Southern Finland. Four different alternatives were considered: (1) a system by an external service provider, (2) a system provided by the local energy distribution company, (3) a system built by the municipalities themselves, and (4) using the current manual system but with more frequent data collection. The alternatives were evaluated in terms of multiple functio…
Bilevel heat exchanger network synthesis with an interactive multi-objective optimization method
2012
Abstract Heat exchanger network synthesis (HENS) has been an active research area for more than 40 years because well-designed heat exchanger networks enable heat recovery in process industries in an energy- and cost-efficient manner. Due to ever increasing global competition and need to decrease the harmful effects done on the environment, there still is a continuous need to improve the heat exchanger networks and their synthesizing methods. In this work we present a HENS method that combines an interactive multi-objective optimization method with a simultaneous bilevel HENS method, where the bilevel part of the method is based on grouping of process streams and building aggregate streams …
Hydro-mechanical modelling of MX-80 bentonite: one dimensional study
2016
As a first step towards modelling the coupled Thermo-Hydro-Mechanical-Chemical (THMC) behaviour of bentonite, the Barcelona Basic Model (BBM) has been implemented into Numerrin finite element code. This model has been fully coupled with the single phase flow equation for unsaturated soils which models liquid water transport. Suction obtained from solving the flow equation is used as an input for the BBM model and the volumetric deformations from the mechanical analysis are used to update the pore water pressure field. As an alternative, BBM is used alongside the Kröhn’s model which assumes that bentonite re-saturation is mainly driven by water vapour diffusion. The paper simulates one dimen…
Towards proactive context-aware self-healing for 5G networks
2017
In this paper, we suggest a new research direction and a future vision for Self-Healing (SH) in Self-Organizing Networks (SONs). The problem we wish to solve is that traditional SH solutions may not be sufficient for the future needs of cellular network management because of their reactive nature, i.e., they start recovering after detecting already occurred faults instead of preparing for possible future faults in a pre-emptive manner. The detection delays are especially problematic with regard to the zero latency requirements of 5G networks. To address this problem, existing SONs need to be upgraded from reactive to proactive response. One of the dimensions in SH research is to employ more…