Modelling of Diesel fuel properties through its surrogates using Perturbed-Chain, Statistical Associating Fluid Theory

The Perturbed-Chain, Statistical Associating Fluid Theory equation of state is utilised to model the effect of pressure and temperature on the density, volatility and viscosity of four Diesel surrogates; these calculated properties are then compared to the properties of several Diesel fuels. Perturbed-Chain, Statistical Associating Fluid Theory calculations are performed using different sources for the pure component parameters. One source utilises literature values obtained from fitting vapour pressure and saturated liquid density data or from correlations based on these parameters. The second source utilises a group contribution method based on the chemical structure of each compound. Both modelling methods deliver similar estimations for surrogate density and volatility that are in close agreement with experimental results obtained at ambient pressure. Surrogate viscosity is calculated using the entropy scaling model with a new mixing rule for calculating mixture model parameters. The closest match of the surrogates to Diesel fuel properties provides mean deviations of 1.7% in density, 2.9% in volatility and 8.3% in viscosity. The Perturbed-Chain, Statistical Associating Fluid Theory results are compared to calculations using the Peng–Robinson equation of state; the greater performance of the Perturbed-Chain, Statistical Associating Fluid Theory approach for calculating fluid properties is demonstrated. Finally, an eight-component surrogate, with properties at high pressure and temperature predicted with the group contribution Perturbed-Chain, Statistical Associating Fluid Theory method, yields the best match for Diesel properties with a combined mean absolute deviation of 7.1% from experimental data found in the literature for conditions up to 373°K and 500 MPa. These results demonstrate the predictive capability of a state-of-the-art equation of state for Diesel fuels at extreme engine operating conditions

The ReaxFF reactive force-field : development, applications and future directions

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for exploring, developing and optimizing material properties. Methods based on the principles of quantum mechanics (QM), while offering valuable theoretical guidance at the electronic level, are often too computationally intense for simulations that consider the full dynamic evolution of a system. Alternatively, empirical interatomic potentials that are based on classical principles require significantly fewer computational resources, which enables simulations to better describe dynamic processes over longer timeframes and on larger scales. Such methods, however, typically require a predefined connectivity between atoms, precluding simulations that involve reactive events. The ReaxFF method was developed to help bridge this gap. Approaching the gap from the classical side, ReaxFF casts the empirical interatomic potential within a bond-order formalism, thus implicitly describing chemical bonding without expensive QM calculations. This article provides an overview of the development, application, and future directions of the ReaxFF method

Automated Measurement of Heavy Equipment Greenhouse Gas Emission: The case of Road/Bridge Construction and Maintenance

Road/bridge construction and maintenance projects are major contributors to greenhouse gas (GHG) emissions such as carbon dioxide (CO2), mainly due to extensive use of heavy-duty diesel construction equipment and large-scale earthworks and earthmoving operations. Heavy equipment is a costly resource and its underutilization could result in significant budget overruns. A practical way to cut emissions is to reduce the time equipment spends doing non-value-added activities and/or idling. Recent research into the monitoring of automated equipment using sensors and Internet-of-Things (IoT) frameworks have leveraged machine learning algorithms to predict the behavior of tracked entities. In this project, end-to-end deep learning models were developed that can learn to accurately classify the activities of construction equipment based on vibration patterns picked up by accelerometers attached to the equipment. Data was collected from two types of real-world construction equipment, both used extensively in road/bridge construction and maintenance projects: excavators and vibratory rollers. The validation accuracies of the developed models were tested of three different deep learning models: a baseline convolutional neural network (CNN); a hybrid convolutional and recurrent long shortterm memory neural network (LSTM); and a temporal convolutional network (TCN). Results indicated that the TCN model had the best performance, the LSTM model had the second-best performance, and the CNN model had the worst performance. The TCN model had over 83% validation accuracy in recognizing activities. Using deep learning methodologies can significantly increase emission estimation accuracy for heavy equipment and help decision-makers to reliably evaluate the environmental impact of heavy civil and infrastructure projects. Reducing the carbon footprint and fuel use of heavy equipment in road/bridge projects have direct and indirect impacts on health and the economy. Public infrastructure projects can leverage the proposed system to reduce the environmental cost of infrastructure project

Reservoir management optimization: case study of an oil rim located in the Gulf of Guinea comparing dynamic simulation of low cost smart wells with conventional wells

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Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft