Managing water resources and their connection to land and energy

Effective management is a key to ensuring the current and future sustainability of land, water and energy resources. Identifying the complexities of such management is not an easy task, especially since past studies have focussed on studying these resources in isolation from one another. However, with rapid population growth and an increase in the awareness of a potential change in climatic conditions that may affect the demand for and supply of food, water and energy, there has been a growing need to integrate the planning decisions relating to these three resources. The paper shows the visualisation of linked resources by drawing a set of interconnected Sankey diagrams for energy, water and land. These track the changes from basic resource (e.g. coal, surface water, groundwater and cropland) through transformations (e.g. fuel refining and desalination) to final services (e.g. sustenance, hygiene and transportation). The focus here is on the water analysis aspects of the tool, which uses California as a detailed case study. The movement of water in California is traced from its source to its services by mapping the different transformations of water from when it becomes available, through its use, to further treatment, to final sinks (including recycling and reuse of that resource). The connections that water has with energy and land resources for the state of California are highlighted. This includes the amount of energy used to pump and treat water, and the amount of water used for energy production and the land resources which create a water demand to produce crops for food. By mapping water in this way, policy-makers and resource managers can more easily understand the competing uses of water (environment, agriculture and urban use) through the identification of the services it delivers (e.g. sanitation, agriculture, landscaping), the potential opportunities for improving the management of the resource (e.g. building new desalination plants, reducing the demand for services), and the connections with other resources which are often overlooked in a traditional sector-based management strategy.

The potential for thermal energy recovery from wastewater treatment works in Southern England

There is potential to extract energy from wastewater in a number of ways, including: kinetic energy using micro-hydro systems, chemical energy through the incineration of sludge, biomass energy from the biogas produced after anaerobic sludge digestion, and thermal energy as heat. This paper considers the last option and asks how much heat could be recovered under UK climatic conditions and can this heat be used effectively by wastewater treatment plants to reduce their carbon footprint? Four wastewater treatment sites in southern England are investigated and the available heat that can be recovered at those sites is quantified. Issues relating to the environmental, economic and practical constraints on how energy can be realistically recovered and utilised are discussed .The results show there is a definite possibility for thermal energy recovery with potential savings at some sites of up to 35,000 tonnes of total long-cycle carbon equivalent (fossil fuel) emissions per year being achievable. The paper also shows that the financial feasibility of three options for using the heat (either for district heating, sludge drying or thermophilic heating in sludge digestion processes) is highly dependant upon the current shadow price of carbon. Without the inclusion of the cost of carbon, the financial feasibility is significantly limited. An environmental constraint for the allowable discharge temperature of effluent after heat-extraction was found to be the major limitation to the amount of energy available for recovery. The paper establishes the true potential of thermal energy recovery from wastewater in English conditions and the economic feasibility of reducing the carbon footprint of wastewater treatment operations using this approach.

Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.

Conceptual design of Americium nuclear battery for space power applications

This work presents simplified 242mAm-fueled nuclear battery concept design featuring direct fission products energy conversion and passive heat rejection. Optimization of the battery operating characteristics and dimensions was performed. The calculations of power conversion efficiency under thermal and nuclear design constraints showed that 5.6 W e/kg power density can be achieved, which corresponds to conversion efficiency of about 4%. A system with about 190 cm outer radius translates into 17.8 MT mass per 100 kW e. Total power scales linearly with the outer surface area of the battery through which the residual heat is rejected. Tradeoffs between the battery lifetime, mass, dimensions, power rating, and conversion efficiency are presented and discussed. The battery can be used in a wide variety of interplanetary missions with power requirements in the kW to MW range. Copyright © 2007 by the American Institute of Aeronautics and Astronautics, Inc. All rights reserved.

Americium nuclear battery for space power applications

The work presents simplified242mAm fueled nuclear battery concept design featuring direct fission products energy conversion and passive heat rejection. The performed calculations of power conversion efficiency under thermal and nuclear design constraints showed that 14 W/kg power density can be achieved, which corresponds to conversion efficiency of about 6%. Total power of the battery scales linearly with its surface area. 144 kW of electric power can be produced by a nuclear battery with an external radius of about 174 cm and total mass of less than 10300 kg. The mass of242m Am fuel for such a system is 3200 gram.

Engineering Fundamentals of Energy Efficiency

Using energy more efficiently is essential if carbon emissions are to be reduced. According to the International Energy Agency (IEA), energy efficiency improvements represent the largest and least costly savings in carbon emissions, even when compared with renewables, nuclear power and carbon capture and storage. Yet, how should future priorities be directed? Should efforts be focused on light bulbs or diesel engines, insulating houses or improving coal-fired power stations? Previous attempts to assess energy efficiency options provide a useful snapshot for directing short-term responses, but are limited to only known technologies developed under current economic conditions. Tomorrow's economic drivers are not easy to forecast, and new technical solutions often present in a disruptive manner. Fortunately, the theoretical and practical efficiency limits do not vary with time, allowing the uncertainty of economic forecasts to be avoided and the potential of yet to be discovered efficient designs to be captured. This research aims to provide a rational basis for assessing all future developments in energy efficiency. The global fow of energy through technical devices is traced from fuels to final services, and presented as an energy map to convey visually the scale of energy use. An important distinction is made between conversion devices, which upgrade energy into more useable forms, and passive systems, from which energy is lost as low temperature heat, in exchange for final services. Theoretical efficiency limits are calculated for conversion devices using exergy analysis, and show a 89% potential reduction in energy use. Efforts should be focused on improving the efficiency of, in relative order: biomass burners, refrigeration systems, gas burners and petrol engines. For passive systems, practical utilisation limits are calculated based on engineering models, and demonstrate energy savings of 73% are achievable. Significant gains are found in technical solutions that increase the thermal insulation of building fabrics and reduce the mass of vehicles. The result of this work is a consistent basis for comparing efficiency options, that can enable future technical research and energy policy to be directed towards the actions that will make the most difference.

Optimizing the energy offset between dye and hole-transporting material in solid-state dye-sensitized solar cells

The power-conversion efficiency of solid-state dye-sensitized solar cells can be optimized by reducing the energy offset between the highest occupied molecular orbital (HOMO) levels of dye and hole-transporting material (HTM) to minimize the loss-in-potential. Here, we report a study of three novel HTMs with HOMO levels slightly above and below the one of the commonly used HTM 2,2′,7,7′- tetrakis(N,N-di-p-methoxyphenylamino)-9,9′- spirobifluorene (spiro-OMeTAD) to systematically explore this possibility. Using transient absorption spectroscopy and employing the ruthenium based dye Z907 as sensitizer, it is shown that, despite one new HTM showing a 100% hole-transfer yield, all devices based on the new HTMs performed worse than those incorporating spiro-OMeTAD. We further demonstrate that the design of the HTM has an additional impact on the electronic density of states present at the TiO2 electrode surface and hence influences not only hole- but also electron-transfer from the sensitizer. These results provide insight into the complex influence of the HTM on charge transfer and provide guidance for the molecular design of new materials. © 2013 American Chemical Society.

A global assessment of manufacturing: Economic development, energy use, carbon emissions, and the potential for energy efficiency and materials recycling

We present in two parts an assessment of global manufacturing. In the first part, we review economic development, pollution, and carbon emissions from a country perspective, tracking the rise of China and other developing countries. The results show not only a rise in the economic fortunes of the newly industrializing nations, but also a significant rise in global pollution, particularly air pollution and CO2 emissions largely from coal use, which alter and even reverse previous global trends. In the second part, we change perspective and quantitatively evaluate two important technical strategies to reduce pollution and carbon emissions: energy efficiency and materials recycling. We subdivide the manufacturing sector on the basis of the five major subsectors that dominate energy use and carbon emissions: (a) iron and steel, (b) cement, (c) plastics, (d) paper, and (e) aluminum. The analysis identifies technical constraints on these strategies, but by combined and aggressive action, industry should be able to balance increases in demand with these technical improvements. The result would be high but relatively flat energy use and carbon emissions. The review closes by demonstrating the consequences of extrapolating trends in production and carbon emissions and suggesting two options for further environmental improvements, materials efficiency, and demand reduction. © 2013 by Annual Reviews. All rights reserved.

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.

The production of radionuclides for nuclear medicine from a compact, low-energy accelerator system.

The field of nuclear medicine is reliant on radionuclides for medical imaging procedures and radioimmunotherapy (RIT). The recent shut-downs of key radionuclide producers have highlighted the fragility of the current radionuclide supply network, however. To ensure that nuclear medicine can continue to grow, adding new diagnostic and therapy options to healthcare, novel and reliable production methods are required. Siemens are developing a low-energy, high-current - up to 10MeV and 1mA respectively - accelerator. The capability of this low-cost, compact system for radionuclide production, for use in nuclear medicine procedures, has been considered.

Reactive Many-Body Expansion for a Protonated Water Cluster.

We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

First principles interatomic potential for tungsten based on Gaussian process regression

An accurate description of atomic interactions, such as that provided by first principles quantum mechanics, is fundamental to realistic prediction of the properties that govern plasticity, fracture or crack propagation in metals. However, the computational complexity associated with modern schemes explicitly based on quantum mechanics limits their applications to systems of a few hundreds of atoms at most. This thesis investigates the application of the Gaussian Approximation Potential (GAP) scheme to atomistic modelling of tungsten - a bcc transition metal which exhibits a brittle-to-ductile transition and whose plasticity behaviour is controlled by the properties of $\frac{1}{2} \langle 111 \rangle$ screw dislocations. We apply Gaussian process regression to interpolate the quantum-mechanical (QM) potential energy surface from a set of points in atomic configuration space. Our training data is based on QM information that is computed directly using density functional theory (DFT). To perform the fitting, we represent atomic environments using a set of rotationally, permutationally and reflection invariant parameters which act as the independent variables in our equations of non-parametric, non-linear regression. We develop a protocol for generating GAP models capable of describing lattice defects in metals by building a series of interatomic potentials for tungsten. We then demonstrate that a GAP potential based on a Smooth Overlap of Atomic Positions (SOAP) covariance function provides a description of the $\frac{1}{2} \langle 111 \rangle$ screw dislocation that is in agreement with the DFT model. We use this potential to simulate the mobility of $\frac{1}{2} \langle 111 \rangle$ screw dislocations by computing the Peierls barrier and model dislocation-vacancy interactions to QM accuracy in a system containing more than 100,000 atoms.