Binding energy and momentum distribution of nuclear matter using Green's functions methods

The influence of hole-hole (h-h) propagation in addition to the conventional particle-particle (p-p) propagation, on the energy per particle and the momentum distribution is investigated for the v2 central interaction which is derived from Reid¿s soft-core potential. The results are compared to Brueckner-Hartree-Fock calculations with a continuous choice for the single-particle (SP) spectrum. Calculation of the energy from a self-consistently determined SP spectrum leads to a lower saturation density. This result is not corroborated by calculating the energy from the hole spectral function, which is, however, not self-consistent. A generalization of previous calculations of the momentum distribution, based on a Goldstone diagram expansion, is introduced that allows the inclusion of h-h contributions to all orders. From this result an alternative calculation of the kinetic energy is obtained. In addition, a direct calculation of the potential energy is presented which is obtained from a solution of the ladder equation containing p-p and h-h propagation to all orders. These results can be considered as the contributions of selected Goldstone diagrams (including p-p and h-h terms on the same footing) to the kinetic and potential energy in which the SP energy is given by the quasiparticle energy. The results for the summation of Goldstone diagrams leads to a different momentum distribution than the one obtained from integrating the hole spectral function which in general gives less depletion of the Fermi sea. Various arguments, based partly on the results that are obtained, are put forward that a self-consistent determination of the spectral functions including the p-p and h-h ladder contributions (using a realistic interaction) will shed light on the question of nuclear saturation at a nonrelativistic level that is consistent with the observed depletion of SP orbitals in finite nuclei.

Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.

Molecular docking is a computational approach for predicting the most probable position of ligands in the binding sites of macromolecules and constitutes the cornerstone of structure-based computer-aided drug design. Here, we present a new algorithm called Attracting Cavities that allows molecular docking to be performed by simple energy minimizations only. The approach consists in transiently replacing the rough potential energy hypersurface of the protein by a smooth attracting potential driving the ligands into protein cavities. The actual protein energy landscape is reintroduced in a second step to refine the ligand position. The scoring function of Attracting Cavities is based on the CHARMM force field and the FACTS solvation model. The approach was tested on the 85 experimental ligand-protein structures included in the Astex diverse set and achieved a success rate of 80% in reproducing the experimental binding mode starting from a completely randomized ligand conformer. The algorithm thus compares favorably with current state-of-the-art docking programs. © 2015 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

Electric-drive-based control and electric energy regeneration in a hydraulic system

Over the recent years, development in mobile working machines has concentrated on reducing emissions owing to the tightening rules and needs to improve energy utilization and reduce power losses. This study focuses on energy utilization and regeneration in an electro-hydraulic forklift, which is a lifting equipment application. The study starts from the modelling and simulation of a hydraulic forklift. The energy regeneration from the potential energy of the load was studied. Also a flow-based electric motor speed control was suggested in this thesis instead of the throttle control method or the variable displacement pump control. Topics related to further development in the future are discussed. Finally, a summary and conclusions are presented.

Towards a better energy efficiency through a systems approach in an industrial forklift

The purpose of this study is to improve the potential energy recovery to electric energy in an electrohydraulic forklift system. The initial achieved result for energy saving ratio after structural optimization is 40 %. Component optimization is applied to the tested drive which consists of a DTC controlled electric servo motor directly running a reversible hydraulic pump. According to the study the energy efficiency and the energy recovery from the electro-hydraulic forklift system can be increased by 11 % units. New ideas and directions of further research were obtained during the study.

Energy Efficiency in Electrical Drive Systems: Technical potentials, barriers and policy approaches for small and medium industries in Ghana

Today industries and commerce in Ghana are facing enormous energy challenge. The pressure is on for industries to reduce energy consumption, lower carbon emissions and provide se-cured power supply. Industrial electric motor energy efficiency improvement is one of the most important tools to reduce global warming threat and reduce electricity bills. In order to develop a strategic industrial energy efficiency policy, it is therefore necessary to study the barriers that inhibit the implementation of cost – effective energy efficiency measures and the driving forces that promote the implementation. The aim of this thesis is to analyse the energy consumption pattern of electric motors, study factors that promote or inhibit energy efficiency improvements in EMDS and provide cost – effective solutions that improve energy efficiency to bridge the existing energy efficiency gap in the surveyed industries. The results from this thesis has revealed that, the existence of low energy efficiency in motor-driven systems in the surveyed industries were due to poor maintenance practices, absence of standards, power quality issues, lack of access to capital and limited awareness to the im-portance of energy efficiency improvements in EMDS. However, based on the results pre-sented in this thesis, a policy approach towards industrial SMEs should primarily include dis-counted or free energy audit in providing the industries with the necessary information on potential energy efficiency measures, practice best motor management programmes and estab-lish a minimum energy performance standard (MEPS) for motors imported into the country. The thesis has also shown that education and capacity development programmes, financial incentives and system optimization are effective means to promote energy efficiency in elec-tric motor – driven systems in industrial SMEs in Ghana

Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy

The influence of the basis set size and the correlation energy in the static electrical properties of the CO molecule is assessed. In particular, we have studied both the nuclear relaxation and the vibrational contributions to the static molecular electrical properties, the vibrational Stark effect (VSE) and the vibrational intensity effect (VIE). From a mathematical point of view, when a static and uniform electric field is applied to a molecule, the energy of this system can be expressed in terms of a double power series with respect to the bond length and to the field strength. From the power series expansion of the potential energy, field-dependent expressions for the equilibrium geometry, for the potential energy and for the force constant are obtained. The nuclear relaxation and vibrational contributions to the molecular electrical properties are analyzed in terms of the derivatives of the electronic molecular properties. In general, the results presented show that accurate inclusion of the correlation energy and large basis sets are needed to calculate the molecular electrical properties and their derivatives with respect to either nuclear displacements or/and field strength. With respect to experimental data, the calculated power series coefficients are overestimated by the SCF, CISD, and QCISD methods. On the contrary, perturbation methods (MP2 and MP4) tend to underestimate them. In average and using the 6-311 + G(3df) basis set and for the CO molecule, the nuclear relaxation and the vibrational contributions to the molecular electrical properties amount to 11.7%, 3.3%, and 69.7% of the purely electronic μ, α, and β values, respectively

The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers

The relevance of the fragment relaxation energy term and the effect of the basis set superposition error on the geometry of the BF3⋯NH3 and C2H4⋯SO2 van der Waals dimers have been analyzed. Second-order Møller-Plesset perturbation theory calculations with the d95(d,p) basis set have been used to calculate the counterpoise-corrected barrier height for the internal rotations. These barriers have been obtained by relocating the stationary points on the counterpoise-corrected potential energy surface of the processes involved. The fragment relaxation energy can have a large influence on both the intermolecular parameters and barrier height. The counterpoise correction has proved to be important for these systems

Analytical functions for the ground state potential surfaces of C3 (X 1 Σ g+) and HCN (X 1 Σ +)

Analytic functions have been obtained to represent the potential energy surfaces of C3 and HCN in their ground electronic states. These functions closely reproduce the available data on the energy, geometry, and force constants in all stable conformations, as well as data on the various dissociation products, and ab initio calculations of the energy at other conformations. The form of the resulting surfaces are portrayed in various ways and discussed briefly.

Potential surfaces from vibration-rotation data

The problems of inverting experimental information obtained from vibration-rotation spectroscopy to determine the potential energy surface of a molecule are discussed, both in relation to semi-rigid molecules like HCN, NO2, H2CO, etc., and in relation to non-rigid or floppy molecules with large amplitude vibrations like HCNO, C3O2, and small ring molecules. Although standard methods exist for making the necessary calculations in the former case, they are complex, and they require an abundance of precise data on the spectrum that is rarely available. In the case of floppy molecules there are often data available over many excited states of the large amplitude vibration, but there are difficulties in knowing the precise form of the large amplitude coordinate(s), and in allowing for the vibrational averaging effects of the other modes. In both cases difficulties arise from the curvilinear nature of the vibrational paths which are not adequately handled by our present theories.

An investigation of the germylene addition reaction, GeH2+C2H2: Time-resolved gas-phase kinetic studies and quantum chemical calculations of the reaction energy surface

Time resolved studies of germylene, GeH2, generated by laser flash photolysis of 3,4-dimethylgermacyclopentene-3, have been carried out to obtain rate constants for its bimolecular reaction with acetylene, C2H2. The reaction was studied in the gas-phase over the pressure range 1-100 Tort, with SF6 as bath gas, at 5 temperatures in the range 297-553 K. The reaction showed a very slight pressure dependence at higher temperatures. The high pressure rate constants (obtained by extrapolation at the three higher temperatures) gave the Arrhenius equation: log(k(infinity)/cm(3) molecule(-1) s(-1)) (-10.94 +/- 0.05) + (6.10 +/- 0.36 kJ mol(-1))/RTln10. These Arrhenius parameters are consistent with a fast reaction occurring at approximately 30% of the collision rate at 298 K. Quantum chemical calculations (both DFT and ab initio G2//B3LYP and G2//QCISD) of the GeC2H4 potential energy surface (PES), show that GeH2 + C2H2 react initially to form germirene which can isomerise to vinylgermylene with a relatively low barrier. RRKM modelling, based on a loose association transition state, but assuming vinylgermylene is the end product (used in combination with a weak collisional deactivation model) predicts a strong pressure dependence using the calculated energies, in conflict with the experimental evidence. The detailed GeC2H4 PES shows considerable complexity with ten other accessible stable minima (B3LYP level), the three most stable of which are all germylenes. Routes through this complex surface were examined in detail. The only product combination which appears capable of satisfying the (P-3) + C2H4.C2H4 was confirmed as a product by GC observed lack of a strong pressure dependence is Ge(P-3) + C2H4. C2H4 was confirmed as a product by GC analysis. Although the formation of these products are shown to be possible by singlet-triplet curve crossing during dissociation of 1-germiranylidene (1-germacyclopropylidene), it seems more likely (on thermochernical grounds) that the triplet biradical, (GeCH2CH2.)-Ge-., is the immediate product precursor. Comparisons are made with the reaction of SiH2 with C2H2.

Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule

The vibrational energy levels of diazocarbene (diazomethylene) in its electronic ground state, (X) over tilde (3) Sigma(-) CNN, have been predicted using the variational method. The potential energy surfaces of (X) over tilde (3) A" CNN were determined by employing ab initio single reference coupled cluster with single and double excitations (CCSD), CCSD with perturbative triple excitations [CCSD(T)], multi-reference complete active space self-consistent-field (CASSCF), and internally contracted multi-reference configuration interaction (ICMRCI) methods. The correlation-consistent polarised valence quadruple zeta (cc-pVQZ) basis set was used. Four sets of vibrational energy levels determined from the four distinct analytical potential functions have been compared with the experimental values from the laser-induced fluorescence measurements of Wurfel et al. obtained in 1992. The CCSD, CCSD(T), and CASSCF potentials have not provided satisfactory agreement with the experimental observations. In this light, the importance of both non-dynamic (static) and dynamic correlation effects in describing the ground state of CNN is emphasised. Our best theoretical fundamental frequencies at the cc-pVQZ ICMRCI level of theory, v(1) = 1230, v(2) = 394, and v(3) = 1420 cm(-1) are in excellent agreement with the experimental values of v(1) = 1235, v(2) = 396, and v(3) = 1419cm(-1) and the mean absolute deviation between the 23 calculated and experimental vibrational energy levels is only 7.4 cm(-1). It is shown that the previously suggested observation of the v(3) frequency at about 2847cm(-1) was in fact the first overtone 2v(3).

Rovibrational energy levels for the electronic ground state of A1OH

The vibrational-rotational energy levels of aluminum monohydroxide in its electronic ground state, (A) over tilde (1)A' AlOH, have been predicted using the variational method. The potential energy surface of the (X) over tilde (1)A' ground state of AlOH was determined employing the ab initio coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)] and the correlation-consistent polarized valence quadruple zeta (cc-pVQZ) basis set. Low-lying J= 0 and J= 1 vibrational levels are reported. These are analyzed in terms of the quasilinearity of the molecule. Coriolis effects are shown to be significant. We hope that our predictions will be of value in the future when assigning rovibrational transitions in spectroscopic studies. (c) 2006 Elsevier B.V. All rights reserved.

On the available energy of an axisymmetric vortex

A theory of available energy for axisymmetric circulations is presented. The theory is a generalization of the classical theory of available potential energy, in that it accounts for both thermal and angular momentum constraints on the circulation. The generalization relies on the Hamiltonian structure of the (conservative) dynamics, is exact at finite amplitude, and has a local form. Application of the theory is presented for the case of an axisymmetric vortex on an f -plane in the context of the Boussinesq equations.

Linking urban water balance and energy balance models to analyse urban design options

Using a water balance modelling framework, this paper analyses the effects of urban design on the water balance, with a focus on evapotranspiration and storm water. First, two quite different urban water balance models are compared: Aquacycle which has been calibrated for a suburban catchment in Canberra, Australia, and the single-source urban evapotranspiration-interception scheme (SUES), an energy-based approach with a biophysically advanced representation of interception and evapotranspiration. A fair agreement between the two modelled estimates of evapotranspiration was significantly improved by allowing the vegetation cover (leaf area index, LAI) to vary seasonally, demonstrating the potential of SUES to quantify the links between water sensitive urban design and microclimates and the advantage of comparing the two modelling approaches. The comparison also revealed where improvements to SUES are needed, chiefly through improved estimates of vegetation cover dynamics as input to SUES, and more rigorous parameterization of the surface resistance equations using local-scale suburban flux measurements. Second, Aquacycle is used to identify the impact of an array of water sensitive urban design features on the water balance terms. This analysis confirms the potential to passively control urban microclimate by suburban design features that maximize evapotranspiration, such as vegetated roofs. The subsequent effects on daily maximum air temperatures are estimated using an atmospheric boundary layer budget. Potential energy savings of about 2% in summer cooling are estimated from this analysis. This is a clear ‘return on investment’ of using water to maintain urban greenspace, whether as parks distributed throughout an urban area or individual gardens or vegetated roofs.

On the validity of single-parcel energetics to assess the importance of internal energy and compressibility effects in stratified fluids

It is often assumed on the basis of single-parcel energetics that compressible effects and conversions with internal energy are negligible whenever typical displacements of fluid parcels are small relative to the scale height of the fluid (defined as the ratio of the squared speed of sound over gravitational acceleration). This paper shows that the above approach is flawed, however, and that a correct assessment of compressible effects and internal energy conversions requires considering the energetics of at least two parcels, or more generally, of mass conserving parcel re-arrangements. As a consequence, it is shown that it is the adiabatic lapse rate and its derivative with respect to pressure, rather than the scale height, which controls the relative importance of compressible effects and internal energy conversions when considering the global energy budget of a stratied fluid. Only when mass conservation is properly accounted for is it possible to explain why available internal energy can account for up to 40 percent of the total available potential energy in the oceans. This is considerably larger than the prediction of single-parcel energetics, according to which this number should be no more than about 2 percent.