The cleaner, the greener? Product sustainability assessment of the biomimetic façade paint Lotusan^® in comparison to the conventional façade paint Jumbosil^®

• Florian Antony,
• Rainer Grießhammer,
• Thomas Speck and
• Olga Speck

Beilstein J. Nanotechnol. 2016, 7, 2100–2115, doi:10.3762/bjnano.7.200

• fractions, has been used for the modelling of the façade paint production. Where necessary, simplifications were employed and components reassigned. A first modelling setup has been checked in cooperation with chemical experts from Sto SE & Co. KGaA. In parallel, the case study by Kougoulis et al. [30] has

• been analysed to provide further evidence that the assumptions on the modelling of the formulation of the two paints are justified. Related to their mass, the most relevant formulation components of both paints are water, pigment, fillers and polymer dispersion. The mass of TiO2 is about 2 times higher

• concrete terms, this means a comparison between the possible environmental impacts associated with painting a façade with Lotusan® and Jumbosil®. The LCA was prepared “from cradle to grave” (Figure 2). Goal- and scope definition and modelling of the two alternative façade paintings: The goal- and scope

Nanostructured SnO₂–ZnO composite gas sensors for selective detection of carbon monoxide

• Paul Chesler,
• Cristian Hornoiu,
• Susana Mihaiu,
• Cristina Vladut,
• Jose Maria Calderon Moreno,
• Mihai Anastasescu,
• Carmen Moldovan,
• Bogdan Firtat,
• Costin Brasoveanu,
• George Muscalu,
• Ion Stan and
• Mariuca Gartner

Beilstein J. Nanotechnol. 2016, 7, 2045–2056, doi:10.3762/bjnano.7.195

• . Simulation The Pt heater was simulated in order to optimize the design for uniform heating of the sensor active area and minimizing the power consumption. The COMSOL Multiphysics® finite element analysis (FEA) tool was used for effective modelling/simulation of the heater components for the transducer. The

The difference in the thermal conductivity of nanofluids measured by different methods and its rationalization

• Aparna Zagabathuni,
• Sudipto Ghosh and
• Shyamal Kumar Pabi

Beilstein J. Nanotechnol. 2016, 7, 2037–2044, doi:10.3762/bjnano.7.194

• . The continuum modelling to estimate the heat exchange between nanoparticles and heat-source wall will be hereafter referred to as meso-continuum modelling. In the next section a stochastic model for estimating the heat transfer from the heat-source wall to the nanoparticles via the collision-mediated

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• ferromagnetism of undoped ZnO. A certain texture and structure of amorphous intercrystalline layers is necessary. Nevertheless, the key role of GBs in the ferromagnetic behaviour of ZnO is proven by LE-µSR. Modelling with molecular dynamics combined with density functional theory calculations permitted to find

Noise in NC-AFM measurements with significant tip–sample interaction

• Jannis Lübbe,
• Matthias Temmen,
• Philipp Rahe and
• Michael Reichling

Beilstein J. Nanotechnol. 2016, 7, 1885–1904, doi:10.3762/bjnano.7.181

• measurement and network modelling. This analysis especially provides experimental evidence for strong noise amplification by coupling of control loops due to the tip–sample interaction. In regular NC-AFM operation with state-of-the-art hardware, signal generation and noise amplification is governed by the tip

Biomechanics of selected arborescent and shrubby monocotyledons

• Tom Masselter,
• Tobias Haushahn,
• Samuel Fink and
• Thomas Speck

Beilstein J. Nanotechnol. 2016, 7, 1602–1619, doi:10.3762/bjnano.7.154

• consisting of stiff fibres embedded in a more flexible matrix. Finally, the technical implementation of the functional principles of such plants can be aided by finite element modelling [7]. Further studies using in vivo magnetic resonance imaging allow for revealing the internal stress–strain relationships

Three-gradient regular solution model for simple liquids wetting complex surface topologies

• Sabine Akerboom,
• Marleen Kamperman and
• Frans A. M. Leermakers

Beilstein J. Nanotechnol. 2016, 7, 1377–1396, doi:10.3762/bjnano.7.129

• recently reported an increase of θ from ca. 80° to ca. 110° for an inverse opal of polypyrrole [10]. Our study is targeted to obtain (close to) molecular level insight in the wetting features of such surfaces using a simplistic modelling toolbox based on regular solution theory. To understand the increase

• materials that show hydrophobic contact angles and to differentiate between air entrapment and contact line pinning using a modelling approach. Macroscopic approaches such as solving the Young–Laplace equation [26][27], minimizing the availability [28], or using geometry and energy [12] to find the droplet

Experimental and simulation-based investigation of He, Ne and Ar irradiation of polymers for ion microscopy

• Lukasz Rzeznik,
• Yves Fleming,
• Tom Wirtz and
• Patrick Philipp

Beilstein J. Nanotechnol. 2016, 7, 1113–1128, doi:10.3762/bjnano.7.104

• + bombardment influences roughness formation and preferential sputtering for polymer samples and how they compare to Ar+ primary ions used in classical SIMS by combining experimental techniques with Molecular Dynamics (MD) simulations and SD_TRIM_SP modelling. The results show that diffusion coefficients for He

Modelling of ‘sub-atomic’ contrast resulting from back-bonding on Si(111)-7×7

• Adam Sweetman,
• Samuel P. Jarvis and
• Mohammad A. Rashid

Beilstein J. Nanotechnol. 2016, 7, 937–945, doi:10.3762/bjnano.7.85

• structure of the atoms, and it was suggested by simple symmetry arguments that the contrast could only arise from the backbonding symmetry of the surface adatoms. However, no modelling of the system has been performed in order to understand the precise origin of the contrast. In this paper we provide a

• ], but also unwanted distortions and potential artefacts [5][7][8][9][10]. Modelling using computationally inexpensive empirical potentials has produced a surprisingly good agreement with experimental data, and also allows for simulated images to be computed with a comparable size and resolution to

• common vacuum contaminant, our tip termination could also easily be a number of other common contaminants (for example H, OH or O), which would also suppress the chemical reactivity of the tip apex. Therefore our modelling, using CO parameters, is only intended to represent a ‘generic’ passivated tip. In

Facile synthesis of water-soluble carbon nano-onions under alkaline conditions

• Gaber Hashem Gaber Ahmed,
• Rosana Badía Laíño,
• Josefa Angela García Calzón and
• Marta Elena Díaz García

Beilstein J. Nanotechnol. 2016, 7, 758–766, doi:10.3762/bjnano.7.67

• into spherical particles composed of concentric graphitic layers (Figure 7), in order to minimize the surface energy of the newly formed edge planes of graphite [9]. Although similar open/closed geodesic structures have been used as models for quantum chemical modelling the growth and the molecular and

Magnetic switching of nanoscale antidot lattices

• Ulf Wiedwald,
• Joachim Gräfe,
• Kristof M. Lebecki,
• Maxim Skripnik,
• Felix Haering,
• Gisela Schütz,
• Paul Ziemann,
• Eberhard Goering and
• Ulrich Nowak

Beilstein J. Nanotechnol. 2016, 7, 733–750, doi:10.3762/bjnano.7.65

• have a common junction, a residual magnetic charge can be defined, which is the source of the magnetic stray field resulting in the contrast in the MFM investigations [16]. This interpretation is supported by the micromagnetic modelling of the system. Figure 6c shows the simulated magnetisation pattern

Contact-free experimental determination of the static flexural spring constant of cantilever sensors using a microfluidic force tool

• John D. Parkin and
• Georg Hähner

Beilstein J. Nanotechnol. 2016, 7, 492–500, doi:10.3762/bjnano.7.43

• increase, which could be due to a small deviation from the modelled setup because of a slight misalignment of the cantilever or an angle between fluid flow and cantilever in the experiment that is slightly different from the one in the modelling. Another parameter where a small error would lead to this

• a misalignment of the cantilever relative to the flow could lead to such a deviation. A misalignment would result in a difference between the force experienced by the cantilever during the experiment in comparison to the force obtained from modelling, although it appears unlikely that such a

Antibacterial activity of silver nanoparticles obtained by pulsed laser ablation in pure water and in chloride solution

• Brunella Perito,
• Emilia Giorgetti,
• Paolo Marsili and
• Maurizio Muniz-Miranda

Beilstein J. Nanotechnol. 2016, 7, 465–473, doi:10.3762/bjnano.7.40

• reasonable to expect more silver oxide in ps-ablated material. Moreover, the presence of a larger content of silver oxide on the surface of ps-ablated nanoparticles with respect to those ns-ablated was previously ascertained by means of UV–vis absorption experiments and theoretical modelling for Ag colloids

Rigid multipodal platforms for metal surfaces

• Michal Valášek,
• Marcin Lindner and
• Marcel Mayor

Beilstein J. Nanotechnol. 2016, 7, 374–405, doi:10.3762/bjnano.7.34

• surface, probably due to heavy steric interactions as suggested by molecular mechanics modelling. Afterwards, Lee et al. introduced and synthetized a series of new tridentate chelating adsorbates 2 (Figure 2) having different alkyl chain lengths ranging from C12 to C18 and used them to prepare loosely

• chemisorption of adsorbed molecules. Ellipsometric measurements and analysis by XPS indicates that the thickness of SAMs formed from 22-C1 is about 5 Å, which is consistent with its molecular dimensions calculated by molecular modelling assuming a planar conformation. In contrast, 22-C0, which formed

Self-organization of gold nanoparticles on silanated surfaces

• Htet H. Kyaw,
• Salim H. Al-Harthi,
• Azzouz Sellai and
• Joydeep Dutta

Beilstein J. Nanotechnol. 2015, 6, 2345–2353, doi:10.3762/bjnano.6.242

• are fundamentally important and also can be applied for designing and modelling of surface plasmon resonance based sensor applications. Keywords: 3-aminopropyletriethoxysilane; electrostatic interaction; functionalization; gold nanoparticles; self-assembled monolayer; self-organization; Introduction

Nanoscale rippling on polymer surfaces induced by AFM manipulation

• Mario D’Acunto,
• Franco Dinelli and
• Pasqualantonio Pingue

Beilstein J. Nanotechnol. 2015, 6, 2278–2289, doi:10.3762/bjnano.6.234

• wear patterns reveal the different proportions of PS and PVP within the single molecules. Finally, Aoike et al. [51] have also reported studies on random copolymers. Part 2: Theoretical modelling Once observed and described, like any other physical phenomenon, the formation of nanoripples should be

A single-source precursor route to anisotropic halogen-doped zinc oxide particles as a promising candidate for new transparent conducting oxide materials

• Daniela Lehr,
• Markus R. Wagner,
• Johanna Flock,
• Julian S. Reparaz,
• Clivia M. Sotomayor Torres,
• Alexander Klaiber,
• Thomas Dekorsy and
• Sebastian Polarz

Beilstein J. Nanotechnol. 2015, 6, 2161–2172, doi:10.3762/bjnano.6.222

• material [82][83]. Free-carrier absorption at low carrier concentrations and IR-active lattice vibrations determine the complex response function in the THz frequency range [84]. A theoretical approach for modelling the complex dielectric response is the Drude model, see Figure 7a. The Drude model only

Light-powered, artificial molecular pumps: a minimalistic approach

• Giulio Ragazzon,
• Massimo Baroncini,
• Serena Silvi,
• Margherita Venturi and
• Alberto Credi

Beilstein J. Nanotechnol. 2015, 6, 2096–2104, doi:10.3762/bjnano.6.214

• trans form, which is clean and efficient, completes the cycle, regenerating the starting pseudorotaxane. A literature search [31] and molecular modelling experiments suggested that a good candidate for the critical role of the photoinactive pseudo-stopper S is the cyclopentyl moiety. The nonsymmetric

Mapping bound plasmon propagation on a nanoscale stripe waveguide using quantum dots: influence of spacer layer thickness

• Chamanei S. Perera,
• Alison M. Funston,
• Han-Hao Cheng and
• Kristy C. Vernon

Beilstein J. Nanotechnol. 2015, 6, 2046–2051, doi:10.3762/bjnano.6.208

• polarisation (DoP) measurements to prove that QD PL in the vicinity of the metal waveguide is arising from the local excitation of QDs by the propagating plasmon. Our experimental findings are supported by finite element modelling using COMSOL Multiphysics. Authors believe that findings of this work will prove

• waveguide was chosen to be 750 nm to visualise easily under an optical microscope. Silver stripe waveguides were designed to be excited using a 633 nm laser. Permittivities of the materials used in modelling were, Silver as −16.4 + 1.13i [12], ITO as 3.42 + 0.22i from Sopra database, glass 2.3, and SiO2 as

An ISA-TAB-Nano based data collection framework to support data-driven modelling of nanotoxicology

• Richard L. Marchese Robinson,
• Mark T. D. Cronin,
• Andrea-Nicole Richarz and
• Robert Rallo

Beilstein J. Nanotechnol. 2015, 6, 1978–1999, doi:10.3762/bjnano.6.202

• standardised, electronic format that facilitates meaningful exchange of information between different researchers, submission to (web-based) searchable databases, integration with other electronic data resources and analysis via appropriate (modelling) software [9][16][17][18]. This could entail directly

• and/or configuration files do not need to be developed for each new dataset) for the purposes of computational modelling. They also facilitate integration between datasets, partly due to the ease of programmatic analysis and in part because standardisation makes it clearer when two items of (meta)data

• in distinct datasets are related. Data integration within searchable databases supports computational modelling via enabling data from multiple sources to be combined, in principle, for more robust, generalisable analysis and via facilitating the identification of data which are relevant to the needs

Two-phase equilibrium states in individual Cu–Ni nanoparticles: size, depletion and hysteresis effects

• Aram S. Shirinyan

Beilstein J. Nanotechnol. 2015, 6, 1811–1820, doi:10.3762/bjnano.6.185

• , Ukraine) for the help in modelling.

NanoE-Tox: New and in-depth database concerning ecotoxicity of nanomaterials

• Katre Juganson,
• Angela Ivask,
• Irina Blinova,
• Monika Mortimer and
• Anne Kahru

Beilstein J. Nanotechnol. 2015, 6, 1788–1804, doi:10.3762/bjnano.6.183

• regulatory decision making while minimising time-consuming and costly in vivo studies [9]. In addition to high-throughput screening tests, modelling can provide information for rapid assessment of the toxicity mechanisms of ENMs [10]. For instance, models based on dynamic energy budget (DEB) theory have been

• tests for evaluation of ENM related hazards [13]. Currently, there are a few QNAR modelling studies available for NPs [51]. However, these studies are based on relatively limited set of experimental data and therefore, applicable only for a small range of ENMs and organisms. Thus, in order to create a

• model with reasonable predictive power, several physico-chemical properties as well as data on a variety of NPs have to be included into the modelling to correlate the properties with toxic effects [25]. To evaluate whether the data in NanoE-Tox database might be suitable for (QNAR-)modelling, we

Atomic scale interface design and characterisation

• Carla Bittencourt,
• Chris Ewels and
• Arkady V. Krasheninnikov

Beilstein J. Nanotechnol. 2015, 6, 1708–1711, doi:10.3762/bjnano.6.174

• metal-nanostructures contacts, development of new tools for characterization and manipulation nanostructures, atomic-scale quantum chemical modelling, and integration in potential devices. All of these are reflected in the 26 reviews presented here. They appropriately demonstrate the richness and

The eNanoMapper database for nanomaterial safety information

• Nina Jeliazkova,
• Charalampos Chomenidis,
• Philip Doganis,
• Bengt Fadeel,
• Roland Grafström,
• Barry Hardy,
• Janna Hastings,
• Markus Hegi,
• Vedrin Jeliazkov,
• Nikolay Kochev,
• Pekka Kohonen,
• Cristian R. Munteanu,
• Haralambos Sarimveis,
• Bart Smeets,
• Pantelis Sopasakis,
• Georgia Tsiliki,
• David Vorgrimmler and
• Egon Willighagen

Beilstein J. Nanotechnol. 2015, 6, 1609–1634, doi:10.3762/bjnano.6.165

• visualisation and modelling. Considering the preferred community practice of using spreadsheet templates, we developed a configurable spreadsheet parser facilitating user friendly data preparation and data upload. We further present a web application able to retrieve the experimental data via the API and

• interfaces and graphical summaries of the data, and how these resources facilitate the modelling of reproducible quantitative structure–activity relationships for nanomaterials (NanoQSAR). Keywords: database; EU NanoSafety Cluster; nanoinformatics; nanomaterials; nanomaterials ontology; NanoQSAR; safety

• corresponding protocols and data sources should be added, where available. Clear visualisation of nanomaterials that goes beyond just structural formulae should be available, in order to make the data less abstract biologists with less knowledge about nanomaterials. Support for data analysis The modelling

Influence of surface chemical properties on the toxicity of engineered zinc oxide nanoparticles to embryonic zebrafish

• Zitao Zhou,
• Jino Son,
• Bryan Harper,
• Zheng Zhou and
• Stacey Harper

Beilstein J. Nanotechnol. 2015, 6, 1568–1579, doi:10.3762/bjnano.6.160

• estimation; modelling; nanomaterials; nanotechnology; toxicology; Introduction Accelerated advancements in nanotechnology and nanoscience have found applications in a variety of scientific fields, leading to a rapid increase in the types of engineered nanoparticles on the market. In particular, zinc oxide