Free energy surface reconstruction from umbrella samples using Gaussian process regression

We demonstrate how the Gaussian process regression approach can be used to efficiently reconstruct free energy surfaces from umbrella sampling simulations. By making a prior assumption of smoothness and taking account of the sampling noise in a consistent fashion, we achieve a significant improvement in accuracy over the state of the art in two or more dimensions or, equivalently, a significant cost reduction to obtain the free energy surface within a prescribed tolerance in both regimes of spatially sparse data and short sampling trajectories. Stemming from its Bayesian interpretation the method provides meaningful error bars without significant additional computation. A software implementation is made available on www.libatoms.org.

Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables

We demonstrate how a prior assumption of smoothness can be used to enhance the reconstruction of free energy profiles from multiple umbrella sampling simulations using the Bayesian Gaussian process regression approach. The method we derive allows the concurrent use of histograms and free energy gradients and can easily be extended to include further data. In Part I we review the necessary theory and test the method for one collective variable. We demonstrate improved performance with respect to the weighted histogram analysis method and obtain meaningful error bars without any significant additional computation. In Part II we consider the case of multiple collective variables and compare to a reconstruction using least squares fitting of radial basis functions. We find substantial improvements in the regimes of spatially sparse data or short sampling trajectories. A software implementation is made available on www.libatoms.org.

Efficient parametric uncertainty analysis within the hybrid Finite Element/Statistical Energy Analysis method

This paper is concerned with the development of efficient algorithms for propagating parametric uncertainty within the context of the hybrid Finite Element/Statistical Energy Analysis (FE/SEA) approach to the analysis of complex vibro-acoustic systems. This approach models the system as a combination of SEA subsystems and FE components; it is assumed that the FE components have fully deterministic properties, while the SEA subsystems have a high degree of randomness. The method has been recently generalised by allowing the FE components to possess parametric uncertainty, leading to two ensembles of uncertainty: a non-parametric one (SEA subsystems) and a parametric one (FE components). The SEA subsystems ensemble is dealt with analytically, while the effect of the additional FE components ensemble can be dealt with by Monte Carlo Simulations. However, this approach can be computationally intensive when applied to complex engineering systems having many uncertain parameters. Two different strategies are proposed: (i) the combination of the hybrid FE/SEA method with the First Order Reliability Method which allows the probability of the non-parametric ensemble average of a response variable exceeding a barrier to be calculated and (ii) the combination of the hybrid FE/SEA method with Laplace's method which allows the evaluation of the probability of a response variable exceeding a limit value. The proposed approaches are illustrated using two built-up plate systems with uncertain properties and the results are validated against direct integration, Monte Carlo simulations of the FE and of the hybrid FE/SEA models. © 2013 Elsevier Ltd.

Is UK Planning a Barrier to Energy Efficient Heritage Retrofit: A Comparative Analysis of a Selection of London Boroughs

This paper is part of a larger PhD research project examining the apparent conflict in UK planning between energy efficiency and conservation for the retrofit of the thermal envelope of the existing building stock. Review of the literature shows that the UK will not meet its 2050 emission reduction target without substantial improvement to the energy performance of the thermal envelope of the existing building stock and that significantly, 40% of the existing stock has heritage status and may be exempted from Building Regulations. A review of UK policy and legislation shows that there are clear national priorities towards reducing emissions and addressing climate change, yet also shows a movement towards local decision making and control. This paper compares the current status of thirteen London Boroughs in respect to their position on thermal envelope retrofit for heritage and traditionally constructed buildings. Data collection is through ongoing surveys and interviews that compare statistical data, planning policies, sustainability and environmental priorities, and Officer decision-making. This paper finds that there is a lack of consistency in application of planning policy across Boroughs and suggests that this is a barrier to the up-take of energy efficient retrofit. Various recommendations are suggested at both national and local level which could help UK planning and planning officers deliver more energy efficient heritage retrofits.

Modelling of settlement induced building damage

This thesis focuses on the modelling of settlement induced damage to masonry buildings. In densely populated areas, the need for new space is nowadays producing a rapid increment of underground excavations. Due to the construction of new metro lines, tunnelling activity in urban areas is growing. One of the consequences is a greater attention to the risk of damage on existing structures. Thus, the assessment of potential damage of surface buildings has become an essential stage in the excavation projects in urban areas (Chapter 1). The current damage risk assessment procedure is based on strong simplifications, which not always lead to conservative results. Object of this thesis is the development of an improved damage classification system, which takes into account the parameters influencing the structural response to settlement, like the non-linear behaviour of masonry and the soil-structure interaction. The methodology used in this research is based on experimental and numerical modelling. The design and execution of an experimental benchmark test representative of the problem allows to identify the principal factors and mechanisms involved. The numerical simulations enable to generalize the results to a broader range of physical scenarios. The methodological choice is based on a critical review of the currently available procedures for the assessment of settlement-induced building damage (Chapter 2). A new experimental test on a 1/10th masonry façade with a rubber base interface is specifically designed to investigate the effect of soil-structure interaction on the tunnelling-induced damage (Chapter 3). The experimental results are used to validate a 2D semi-coupled finite element model for the simulation of the structural response (Chapter 4). The numerical approach, which includes a continuum cracking model for the masonry and a non-linear interface to simulate the soil-structure interaction, is then used to perform a sensitivity study on the effect of openings, material properties, initial damage, initial conditions, normal and shear behaviour of the base interface and applied settlement profile (Chapter 5). The results assess quantitatively the major role played by the normal stiffness of the soil-structure interaction and by the material parameters defining the quasi-brittle masonry behaviour. The limitation of the 2D modelling approach in simulating the progressive 3D displacement field induced by the excavation and the consequent torsional response of the building are overcome by the development of a 3D coupled model of building, foundation, soil and tunnel (Chapter 6). Following the same method applied to the 2D semi-coupled approach, the 3D model is validated through comparison with the monitoring data of a literature case study. The model is then used to carry out a series of parametric analyses on geometrical factors: the aspect ratio of horizontal building dimensions with respect to the tunnel axis direction, the presence of adjacent structures and the position and alignment of the building with respect to the excavation (Chapter 7). The results show the governing effect of the 3D building response, proving the relevance of 3D modelling. Finally, the results from the 2D and 3D parametric analyses are used to set the framework of an overall damage model which correlates the analysed structural features with the risk for the building of being damaged by a certain settlement (Chapter 8). This research therefore provides an increased experimental and numerical understanding of the building response to excavation-induced settlements, and sets the basis for an operational tool for the risk assessment of structural damage (Chapter 9).

Monitoring and preventing numerical oscillations in 3D simulations with coupled Monte Carlo codes

Previous studies have reported that different schemes for coupling Monte Carlo (MC) neutron transport with burnup and thermal hydraulic feedbacks may potentially be numerically unstable. This issue can be resolved by application of implicit methods, such as the stochastic implicit mid-point (SIMP) methods. In order to assure numerical stability, the new methods do require additional computational effort. The instability issue however, is problem-dependent and does not necessarily occur in all cases. Therefore, blind application of the unconditionally stable coupling schemes, and thus incurring extra computational costs, may not always be necessary. In this paper, we attempt to develop an intelligent diagnostic mechanism, which will monitor numerical stability of the calculations and, if necessary, switch from simple and fast coupling scheme to more computationally expensive but unconditionally stable one. To illustrate this diagnostic mechanism, we performed a coupled burnup and TH analysis of a single BWR fuel assembly. The results indicate that the developed algorithm can be easily implemented in any MC based code for monitoring of numerical instabilities. The proposed monitoring method has negligible impact on the calculation time even for realistic 3D multi-region full core calculations. © 2014 Elsevier Ltd. All rights reserved.