The paper discusses the concept, design and final results from the 'Ultra Boost for Economy' collaborative project, which was part-funded by the Technology Strategy Board, the UK's innovation agency. The project comprised industry-and academiawide expertise to demonstrate that it is possible to reduce engine capacity by 60% and still achieve the torque curve of a modern, large-capacity naturally-aspirated engine, while encompassing the attributes necessary to employ such a concept in premium vehicles.In addition to achieving the torque curve of the Jaguar Land Rover naturally-aspirated 5.0 litre V8 engine (which included generating 25 bar BMEP at 1000 rpm), the main project target was to show that such a downsized engine could, in itself, provide a major proportion of a route towards a 35% reduction in vehicle tailpipe CO 2 on the New European Drive Cycle, together with some vehicle-based modifications and the assumption of stop-start technology being used instead of hybridization. In order to do this vehicle modelling was employed to set part-load operating points representative of a target vehicle and to provide weighting factors for those points. The engine was sized by using the fuel consumption improvement targets and a series of specification steps designed to ensure that the required full-load performance and driveability could be achieved.The engine was designed in parallel with 1-D modelling which helped to combine the various technology packages of the project, including the specification of an advanced charging system and the provision of the necessary variability in the valvetrain system. An advanced intake port was designed in order to ensure the necessary flow rate and the charge motion to provide fuel mixing and help suppress knock, and was subjected to a full transient CFD analysis. A new engine management system was provided which necessarily had to be capable of controlling many functions, including a supercharger engagement clutch and full bypass system, direct injection system, port-fuel injection system, separately-switchable cam profiles for the intake and exhaust valves and wide-range fast-acting camshaft phasing devices.
Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O Potential energy surface for the CH 3 + HBr → CH 4 + Br hydrogen abstraction reaction: Thermal and stateselected rate constants, and kinetic isotope effects A method for projecting chemical reaction surface coordinates from a Hessian in curvilinear internal coordinates has recently been developed. Here we introduce a modification to this approach which allows for analytical evaluation of the necessary coordinate derivatives, thus reducing the number of ab initio calculations required. We apply this method to the determination of spectator mode frequencies and zero-point energies for the series of hydrogen abstraction reactions X + CH 4 → XH+ CH 3 , X = muonium ͑͒, H, D, CH 3 . Comparison of these frequencies with those obtained using rectilinear coordinates allows us to examine how the mass of X affects the coordinate sensitivity of the spectator modes. We carry out two-dimensional quantum reactive scattering calculations for these reactions to highlight instances where the choice of coordinates may have a significant impact on the evaluated thermal rate constants.
The symmetric title reaction CH(3) + CH(4) --> CH(4) + CH(3) is studied using quantum scattering theory. Quantum dynamics calculations are performed in hyperspherical coordinates with a two-dimensional effective potential energy surface consisting of an analytical 18-parameter double Morse function fit to ab initio data at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator modes are treated adiabatically by inclusion of projected zero-point energy corrections in the effective potential. The close-coupled equations are solved via R-matrix propagation. Energy and J-shifted thermal rate constants are compared to experimental data and highlight the importance of quantum tunneling. Oscillating reactivity and metastable bound state resonances are observed in the cumulative and state-to-state reaction probabilities. State-to-state differential and initial state-selected integral cross sections are presented and discussed. Primary and secondary kinetic isotope effects for two symmetric deuterated variants of the title reaction are also presented.
N-glycosylation of eukaryotic proteins is widespread and vital to survival. The pentasaccharide unit −Man3GlcNAc2– lies at the protein-junction core of all oligosaccharides attached to asparagine side chains during this process. Although its absolute conservation implies an indispensable role, associated perhaps with its structure, its unbiased conformation and the potential modulating role of solvation are unknown; both have now been explored through a combination of synthesis, laser spectroscopy, and computation. The proximal −GlcNAc-GlcNAc– unit acts as a rigid rod, while the central, and unusual, −Man-β-1,4-GlcNAc– linkage is more flexible and is modulated by the distal Man-α-1,3– and Man-α-1,6– branching units. Solvation stiffens the ‘rod’ but leaves the distal residues flexible, through a β-Man pivot, ensuring anchored projection from the protein shell while allowing flexible interaction of the distal portion of N-glycosylation with bulk water and biomolecular assemblies.
A reduced dimensionality quantum scattering method is extended to the study of spin-orbit nonadiabatic transitions in the CH 3 + HCl − − CH 4 + Cl( 2 P J ) reaction. Three two-dimensional potential energy surfaces are developed by fitting a 29 parameter double-Morse function to CCSD(T)/IB//MP2/cc-pV(T+d)Z-dk ab initio data; interaction between surfaces is described by geometry-dependent spin-orbit coupling functions fit to MCSCF/cc-pV(T+d)Z-dk ab initio data. Spectator modes are treated adiabatically via inclusion of curvilinear projected frequencies. The total scattering wavefunction is expanded in a vibronic basis set and close-coupled equations are solved via R-matrix propagation. Ground state thermal rate constants for forward and reverse reactions agree well with experiment. Multi-surface reaction probabilities, integral cross sections, and initial-state selected branching ratios all highlight the importance of vibrational energy in mediating nonadiabatic transition. Electronically excited state dynamics are seen to play a small but significant role as consistent with experimental conclusions.
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