Search results for "Materials"
showing 10 items of 29608 documents
A DFT Study of Linear Gold–Thiolate Superclusters Absorbing in the Therapeutic NIR Window
2015
A series of linear clusters up to an aspect ratio of 1:6, formed as multimers of smaller clusters with an icosahedral Au13(5+) core having an eight-electron superatom configuration, are computationally predicted to have a greatly enhanced size-dependent absorption in the near-infrared (NIR) region extending to the biologically important NIR window. A novel structural model is presented for the previously isolated thiol-stabilized Au54(SR)30 cluster, where the metal core is formed as a heterodimer of the cores of the known Au25(SR)18(-/0) and Au38(SR)24 clusters.
One-pot synthesis and characterization of subnanometre-size benzotriazolate protected copper clusters
2012
A simple one-pot method for the preparation of subnanometre-size benzotriazolate (BTA) protected copper clusters, Cu(n)BTA(m), is reported. The clusters were analyzed by optical and infrared spectroscopy, mass spectrometry and transmission electron microscopy together with computational methods. We suggest a structural motif where the copper core of the Cu(n)BTA(m) clusters is protected by BTA-Cu(i)-BTA units.
The Role of the Anchor Atom in the Ligand of the Monolayer-Protected Au25(XR)18– Nanocluster
2015
We present a density functional theory (DFT) investigation on the role of the anchor atom and ligand on the structural, electronic, and optical properties of the anionic Au25(XR)18– nanocluster (X = S, Se, Te; R = H, CH3, and (CH2)2Ph). Substituting the anchor atom with other group 16 elements induces subtle changes in the Au–Au and Au–X bond lengths and polarization of the covalent bond. The changes in the electronic structure based on substituting both the anchor and R groups are presented through careful analysis of the density of states and theoretical determined optical spectra. We give a detailed side-by-side comparison into the structural, electronic, and optical properties of Au25(X…
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…
Design of a Cleaning Program for a PV Plant Based on Analysis of Energy Losses
2015
Solar photovoltaic (PV) energy has grown significantly over the past few years. However, despite the increase in installed capacity, this energy source still raises important concerns related to the variability of power production. The short-term effects such as cloud shadowing and supply interruptions, as well as long-term effects such as dust accumulation, seasonal variation, and ageing of PV modules, can cause variability of power production. Therefore, the analysis of all the variability sources in order to provide statistically consistent power production data is an important challenge. This study presents a methodology to analyze data from a PV plant in order to have an independent ev…
Crystal Structures and Density Functional Theory Calculations of o-and p-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and aromatic i…
2013
The interplay of strong and weak hydrogen bonds, dipole–dipole interactions, and aromatic interactions of o- and p-nitroaniline derivatives was studied by combining crystal structure analysis and density functional theory (DFT) calculations. Crystal structures of four 2-nitroaniline derivatives, 2-((2-nitrophenyl)amino)ethyl methanesulfonate (1A), 2-((2-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (2A), N,N′-((1,3-phenylenebis(oxy))bis(ethane-2,1-diyl))bis(2-nitroaniline) (3A), and N-(2-chloroethyl)-2-nitroaniline (4A), and crystal structures of three 4-nitroaniline derivatives, 2-((4-nitrophenyl)amino)ethyl methanesulfonate (1B), 2-((4-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate (…
Evidence of Weak Halogen Bonding: New Insights on Itraconazole and its Succinic Acid Cocrystal
2012
Exact knowledge of the crystal structure of drugs and lead compounds plays a significant role in the fields of crystal engineering, docking, computational modeling (drug–receptor interactions), and rational design of potent drugs in pharmaceutical chemistry. The succinic acid cocrystal of the systemic antifungal drug, itraconazole, reported by Remenar et al. (J. Am. Chem. Soc.2003, 125, 8456–8457) (CSD: IKEQEU), represents one of the classical examples displaying a molecular fitting mechanism in the solid state. In this work, we disclose the X-ray single-crystal structure of the cis-itraconazole–succinic acid (2:1) cocrystal and found that it differs slightly from the previously reported st…
Swelling of cellulose fibres in composite materials: Constraint effects of the surrounding matrix
2013
Swelling of cellulose fibres in composite materials : Constraint effects of the surrounding matrix
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Taboo or not taboo: a study of taboo content in Finnish EFL learning materials
2011
Tabu on monimuotoinen käsite, jota on vaikea määritellä yksiselitteisesti johtuen sekä tabujen valtavasta määrästä että niiden osittaisesta kulttuurisidonnaisuudesta. Tabuja ja tabukielen esiintymistä oppimateriaaleissa on tutkittu erittäin vähän ja tutkimus onkin keskittynyt lähinnä määrittelemään, mitkä aiheet ovat tabuja maailmanlaajuisissa englannin kielen oppimateriaaleissa. Tutkimuksen kohteena ovat olleet myös mahdolliset riskit, jotka liittyvät tabujen ja tabukielen oppimateriaaleihin sisällyttämiseen. Näitä edellä mainittuja tutkimuksia on tehty pääasiassa Yhdysvalloissa ja Iso-Britanniassa. Aiempien tutkimuksien keskittyessä siihen, mitkä aiheet ovat teoriassa tabuja maailmanlaaju…