Search results for " Computational"
showing 10 items of 661 documents
Modeling epitaxial film growth of C$_{60}$ revisited
2020
Epitaxial films evolve on time and length scales that are inaccessible to atomistic computer simulation methods like molecular dynamics (MD). To numerically predict properties for such systems, a common strategy is to employ kinetic Monte Carlo simulations, for which one needs to know the transition rates of the involved elementary steps. The main challenge is thus to formulate a consistent model for the set of transition rates and to determine its parameters. Here, we revisit a well-studied model system, the epitaxial film growth of the fullerene ${\mathrm{C}}_{60}$ on an ordered ${\mathrm{C}}_{60}$ substrate (111). We implement a systematic multiscale approach in which we determine transi…
Inverse simulated annealing: Improvements and application to amorphous InSb
2014
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The effectiveness of this method is demonstrated by revisiting the structure of amorphous InSb. The resulting network is mostly tetrahedral and in excellent agreement with available experimental data.
The effect of a liquid CTBN rubber modifier on the thermo-kinetic parameters of an epoxy resin during a pultrusion process
2003
Abstract Rheo-kinetic behaviour of an epoxy resin, coupled with an anhydride hardener, with different CTBN liquid rubber concentration (0–15 phr), used in fibre reinforced plastics, was analysed comparing experimental data with theoretical models. The modelling of technological pultrusion process for thermoset matrix composites, developed through a numerical code realised with MATLAB, is reported, too. The model includes conduction and cure heat, degree of cure and viscosity evolution during the curing within the die. Considerable differences in process condition, using different rubber amount, are obtained. The numerical modelling of process conditions shows that the CTBN rubber presence i…
Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites
2018
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles (NPs) in a melt. Specifically, we consider Silica NPs bare or grafted with Polystyrene chains, aiming to shed light on the interactions among free and grafted chains affecting the dispersion of NPs in the nanocomposite. The proposed hybrid models show good performances in catching the local structure of the chains, and in particular their density profiles, documenting the existence of the "wet-brush-to-dry-brush" transition. By using these models, the PMF b…
Mesogens with Aggregation-Induced Emission Formed by Hydrogen Bonding
2019
In this contribution, we report a supramolecular approach toward mesogens showing aggregation-induced emission (AIE). AIE-active aromatic thioethers, acting as hydrogen-bond donors, were combined with alkoxystilbazoles as hydrogen-bond acceptors. Upon self-assembly, hydrogen-bonded complexes with monotropic liquid crystalline behavior were obtained. In addition, it was found that the introduction of a chiral citronellyl side chain leads to drastic bathochromic shift of the emission, which was not observed for linear alkyl chains. The mesomorphic behavior, as well as the photophysical properties as a solid and in the mesophase of the liquid crystalline assemblies, were studied in detail.
On-surface synthesis on a bulk insulator surface
2018
On-surface synthesis has rapidly emerged as a most promising approach to prepare functional molecular structures directly on a support surface. Compared to solution synthesis, performing chemical reactions on a surface offers several exciting new options: due to the absence of a solvent, reactions can be envisioned that are otherwise not feasible due to the insolubility of the reaction product. Perhaps even more important, the confinement to a two-dimensional surface might enable reaction pathways that are not accessible otherwise. Consequently, on-surface synthesis has attracted great attention in the last decade, with an impressive number of classical reactions transferred to a surface as…
A microstructural model for homogenisation and cracking of piezoelectric polycrystals
2019
Abstract An original three-dimensional generalised micro-electro-mechanical model for computational homogenisation and analysis of degradation and micro-cracking of piezoelectric polycrystalline materials is proposed in this study. The model is developed starting from a generalised electro-mechanical boundary integral representation of the micro-structural problem for the individual bulk grains and a generalised cohesive formulation is employed for studying intergranular micro-damage initiation and evolution into intergranular micro-cracks. To capture the electro-mechanical coupling at the evolving damaging intergranular interfaces, standard mechanical cohesive laws are enriched with suitab…
Ultrafast antiferromagnetic switching in NiO induced by spin transfer torques
2020
NiO is a prototypical antiferromagnet with a characteristic resonance frequency in the THz range. From atomistic spin dynamics simulations that take into account the crystallographic structure of NiO, and in particular a magnetic anisotropy respecting its symmetry, we describe antiferromagnetic switching at THz frequency by a spin transfer torque mechanism. Sub-picosecond S-state switching between the six allowed stable spin directions is found for reasonably achievable spin currents, like those generated by laser induced ultrafast demagnetization. A simple procedure for picosecond writing of a six-state memory is described, thus opening the possibility to speed up current logic of electron…
A Composite Phononic Crystal Design for Quasiparticle Lifetime Enhancement in Kinetic Inductance Detectors
2019
A nanoscale phononic crystal filter (reflector) is designed for a kinetic inductance detector where the reflection band is matched to the quasiparticle recombination phonons with the aim to increase quasiparticle lifetime in the superconducting resonator. The inductor is enclosed by a 1 um wide phononic crystal membrane section with two simple hole patterns that each contain a partial spectral gap for various high frequency phonon modes. The phononic crystal is narrow enough for low frequency thermal phonons to propagate unimpeded. With 3D phonon scattering simulations over a 40 dB attenuation in transmitted power is found for the crystal, which was previously estimated to give a lifetime e…
Structure-property relationships in aromatic thioethers featuring aggregation-induced emission : Solid-state structures and theoretical analysis
2019
We describe in this paper a structure–property relationship study of aromatic thioethers with aggregation-induced emission (AIE) properties. We combine a structural analysis based on geometrical consideration with an in-depth analysis of the crystalline packing supported by quantum mechanical calculations. Our results allow us to correlate the enhanced fluorescence quantum yields with the significant increase of C–H⋯π and the decrease of π⋯π interactions in the solid state – a result which supports the well-accepted AIE mechanism quantitatively.