QM/MM simulation of liquid water with an adaptive quantum region.

The simulation of complex chemical systems often requires a multi-level description, in which a region of special interest is treated using a computationally expensive quantum mechanical (QM) model while its environment is described by a faster, simpler molecular mechanical (MM) model. Furthermore, studying dynamic effects in solvated systems or bio-molecules requires a variable definition of the two regions, so that atoms or molecules can be dynamically re-assigned between the QM and MM descriptions during the course of the simulation. Such reassignments pose a problem for traditional QM/MM schemes by exacerbating the errors that stem from switching the model at the boundary. Here we show that stable, long adaptive simulations can be carried out using density functional theory with the BLYP exchange-correlation functional for the QM model and a flexible TIP3P force field for the MM model without requiring adjustments of either. Using a primary benchmark system of pure water, we investigate the convergence of the liquid structure with the size of the QM region, and demonstrate that by using a sufficiently large QM region (with radius 6 Å) it is possible to obtain radial and angular distributions that, in the QM region, match the results of fully quantum mechanical calculations with periodic boundary conditions, and, after a smooth transition, also agree with fully MM calculations in the MM region. The key ingredient is the accurate evaluation of forces in the QM subsystem which we achieve by including an extended buffer region in the QM calculations. We also show that our buffered-force QM/MM scheme is transferable by simulating the solvated Cl(-) ion.

Metastability mechanisms in thin film transistors quantitatively resolved using post-stress relaxation of threshold voltage

A new approach is presented to resolve bias-induced metastability mechanisms in hydrogenated amorphous silicon (a-Si:H) thin film transistors (TFTs). The post stress relaxation of threshold voltage (V(T)) was employed to quantitatively distinguish between the charge trapping process in gate dielectric and defect state creation in active layer of transistor. The kinetics of the charge de-trapping from the SiN traps is analytically modeled and a Gaussian distribution of gap states is extracted for the SiN. Indeed, the relaxation in V(T) is in good agreement with the theory underlying the kinetics of charge de-trapping from gate dielectric. For the TFTs used in this work, the charge trapping in the SiN gate dielectric is shown to be the dominant metastability mechanism even at bias stress levels as low as 10 V.

Compressive failure of finite size unidirectional composite laminates with a region of fibre waviness

The compressive behaviour of finite unidirectional composites with a region of misaligned reinforcement is investigated via finite element analyses. Models with and without fibre bending stiffness are compared, confirming that compressive strength is accurately predicted without modelling fibre bending stiffness for real composite components which typically have waviness defects of several millimetres wavelength. Various defect parameters are investigated. Results confirm the well-known sensitivity of compressive strength to misalignment angle, and also show that compressive strength falls rapidly with the proportion of laminate width covered by the wavy region. A simple empirical equation is proposed to model the effect of a single patch of waviness in finite specimens. Other parameters such as length and position of the wavy region are found to have a smaller effect on compressive strength. The modelling approach is finally adapted to model distributed waviness and thus determine the compressive strength of composites with realistic waviness defects. © 2011 Elsevier Ltd. All rights reserved.

Spatio-temporal clustering of probabilistic region trajectories

We propose a novel model for the spatio-temporal clustering of trajectories based on motion, which applies to challenging street-view video sequences of pedestrians captured by a mobile camera. A key contribution of our work is the introduction of novel probabilistic region trajectories, motivated by the non-repeatability of segmentation of frames in a video sequence. Hierarchical image segments are obtained by using a state-of-the-art hierarchical segmentation algorithm, and connected from adjacent frames in a directed acyclic graph. The region trajectories and measures of confidence are extracted from this graph using a dynamic programming-based optimisation. Our second main contribution is a Bayesian framework with a twofold goal: to learn the optimal, in a maximum likelihood sense, Random Forests classifier of motion patterns based on video features, and construct a unique graph from region trajectories of different frames, lengths and hierarchical levels. Finally, we demonstrate the use of Isomap for effective spatio-temporal clustering of the region trajectories of pedestrians. We support our claims with experimental results on new and existing challenging video sequences. © 2011 IEEE.

Shape vs. volume: Invariant shape descriptors for 3D region of interest characterization in MRI

We propose a new approach for quantifying regions of interest (ROIs) in medical image data. Rotationally invariant shape descriptors (ISDs) were applied to 3D brain regions extracted from MRI scans of 5 Parkinson's patients and 10 control subjects. We concentrated on the thalamus and the caudate nucleus since prior studies have suggested they are affected in Parkinson's disease (PD). In the caudate, both the ISD and volumetric analyses found significant differences between control and PD subjects. The ISD analysis however revealed additional differences between the left and right caudate nuclei in both control and PD subjects. In the thalamus, the volumetric analysis showed significant differences between PD and control subjects, while ISD analysis found significant differences between the left and right thalami in control subjects but not in PD patients, implying disease-induced shape changes. These results suggest that employing ISDs for ROI characterization both complements and extends traditional volumetric analyses. © 2006 IEEE.