Adsorption of organic molecules at the TiO2(110) surface: the effect of van der Waals interactions

Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions, traditional DFT approaches with local exchange-correlation functionals suffer from a poor description of non-bonding van der Waals (vdW) interactions. We examine here the contribution of vdW forces to the interaction of small organic molecules (methane, methanol, formic acid and glycine) with the TiO2 (110) surface, based on DFT calculations with the optB88-vdW functional. The adsorption geometries and energies at different configurations were also obtained in the standard generalized gradient approximation (GGA-PBE) for comparison. We find that the optB88-vdW consistently gives shorter surface adsorbate-to-surface distances and slightly stronger interactions than PBE for the weak (physisorbed) modes of adsorption. In the case of strongly adsorbed (chemisorbed) molecules both functionals give similar results for the adsorption geometries, and also similar values of the relative energies between different chemisorption modes for each molecule. In particular both functionals predict that dissociative adsorption is more favourable than molecular adsorption for methanol, formic acid and glycine, in general agreement with experiment. The dissociation energies obtained from both functionals are also very similar, indicating that vdW interactions do not affect the thermodynamics of surface deprotonation. However, the optB88-vdW always predicts stronger adsorption than PBE. The comparison of the methanol adsorption energies with values obtained from a Redhead analysis of temperature programmed desorption data suggests that optB88-vdW significantly overestimates the adsorption strength, although we warn about the uncertainties involved in such comparisons.

Instantaneous threat detection based on a semantic representation of activities, zones and trajectories

Threat detection is a challenging problem, because threats appear in many variations and differences to normal behaviour can be very subtle. In this paper, we consider threats on a parking lot, where theft of a truck’s cargo occurs. The threats range from explicit, e.g. a person attacking the truck driver, to implicit, e.g. somebody loitering and then fiddling with the exterior of the truck in order to open it. Our goal is a system that is able to recognize a threat instantaneously as they develop. Typical observables of the threats are a person’s activity, presence in a particular zone and the trajectory. The novelty of this paper is an encoding of these threat observables in a semantic, intermediate-level representation, based on low-level visual features that have no intrinsic semantic meaning themselves. The aim of this representation was to bridge the semantic gap between the low-level tracks and motion and the higher-level notion of threats. In our experiments, we demonstrate that our semantic representation is more descriptive for threat detection than directly using low-level features. We find that a person’s activities are the most important elements of this semantic representation, followed by the person’s trajectory. The proposed threat detection system is very accurate: 96.6 % of the tracks are correctly interpreted, when considering the temporal context.

A proof of van Aubel's theorem using orthogonal vectors

We show how two linearly independent vectors can be used to construct two orthogonal vectors of equal magnitude in a simple way. The proof that the constructed vectors are orthogonal and of equal magnitude is a good exercise for students studying properties of scalar and vector triple products. We then show how this result can be used to prove van Aubel's theorem that relates the two line segments joining the centres of squares on opposite sides of a plane quadrilateral.