Hydraulic Performances of Minimum Energy Loss Culverts in Australia

Culverts are among the most common hydraulic structures. Modern designs do not differ from ancient structures and are often characterised by significant afflux at design flows. A significant advance was the development of the Minimum Energy Loss (MEL) culverts in the late 1950s. The design technique allows a drastic reduction in upstream flooding associated with lower costs. The development and operational performances of this type of structure is presented. The successful operation of MEL culverts for more than 40 years is documented with first-hand records during and after floods. The experiences demonstrate the design soundness while highlighting the importance of the hydraulic expertise of the design engineers.

Global Search for Minimum Energy (H2O)n Clusters, n = 3−5

The Gaussian-3 (G3) model chemistry method has been used to calculate the relative ΔG° values for all possible conformers of neutral clusters of water, (H2O)n, where n = 3−5. A complete 12-fold conformational search around each hydrogen bond produced 144, 1728, and 20 736 initial starting structures of the water trimer, tetramer, and pentamer. These structures were optimized with PM3, followed by HF/6-31G* optimization, and then with the G3 model chemistry. Only two trimers are present on the G3 potential energy hypersurface. We identified 5 tetramers and 10 pentamers on the potential energy and free-energy hypersurfaces at 298 K. None of these 17 structures were linear; all linear starting models folded into cyclic or three-dimensional structures. The cyclic pentamer is the most stable isomer at 298 K. On the basis of this and previous studies, we expect the cyclic tetramers and pentamers to be the most significant cyclic water clusters in the atmosphere.

Selection of optimal operating conditions based on minimum energy consumption for an acrylonitrile recovery unit

The selection of the optimal operating conditions for an industrial acrylonitrile recovery unit was conducted by the systematic application of the response surface methodology, based on the minimum energy consumption and products specifications as process constraints. Unit models and plant simulation were validated against operating data and information. A sensitivity analysis was carried out in order to identify the set of parameters that strongly affect the trajectories of the system while keeping products specifications. The results suggest that energy savings of up to 10% are possible by systematically adjusting operating conditions.

AD-HOC principles of minimum energy expenditure as corollaries of the constructal law the cases of river basins and human vascular systems

In a recent paper [1] Reis showed that both the principles of extremum of entropy production rate, which are often used in the study of complex systems, are corollaries of the Constructal Law. In fact, both follow from the maximization of overall system conductivities, under appropriate constraints. In this way, the maximum rate of entropy production (MEP) occurs when all the forces in the system are kept constant. On the other hand, the minimum rate of entropy production (mEP) occurs when all the currents that cross the system are kept constant. In this paper it is shown how the so-called principle of "minimum energy expenditure" which is often used as the basis for explaining many morphologic features in biologic systems, and also in inanimate systems, is also a corollary of Bejan's Constructal Law [2]. Following the general proof some cases namely, the scaling laws of human vascular systems and river basins are discussed as illustrations from the side of life, and inanimate systems, respectively.

Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces

The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics at finite temperature. We found that at low coverage, the adsorption geometry is determined by electronic interactions, depending sensitively on the adsorption sites and coverages, and the effect of temperature on geometries is significant. At coverage of 0.25 monolayer (ML), adsorbed NO at hollow sites prefer an upright configuration, while NO adsorbed at top sites prefer a tilting configuration. With increase in the coverage up to 0.50 ML, the enhanced steric repulsion lead to the tilting of hollow NO. We found that the tilting was enhanced by the thermal effects. At coverage of 0.75 ML with p(2 x 2)-3NO(fcc+hcp+top) structure, we found that there was no preferential orientation for tilted top NO. The interplay of the orbital hybridization, thermal effects, steric repulsion, and their effects on the adsorption geometries were highlighted at the end.

On the Relaxation Mechanisms of 6-Azauracil

The nonadiabatic photochemistry of 6-azauracil has been studied by means of the CASPT2//CASSCF protocol and double-zeta plus polarization ANO basis sets. Minimum energy states, transition states, minimum energy paths, and surface intersections have been computed in order to obtain an accurate description of several potential energy hypersurfaces. It is concluded that, after absorption of ultraviolet radiation (248 nm), two main relaxation mechanisms may occur, via which the lowest (3)(pi pi*) state can be populated. The first one takes place via a conical intersection involving the bright (1)(pi pi*) and the lowest (1)(n pi*) states, ((1)pi pi*/(1)n pi*)(CI), from which a low energy singlet-triplet crossing, ((1)n pi*/(3)pi pi*)(STC), connecting the (1)(n pi*) state to the lowest (3)(pi pi*) triplet state is accessible. The second mechanism arises via a singlet-triplet crossing, ((1)pi pi*/(3)n pi*)(STC), leading to a conical intersection in the triplet manifold, ((3)n pi*/(3)pi pi*)(CI), evolving to the lowest (3)(pi pi*) state. Further radiationless decay to the ground state is possible through a (gs/(3)pi pi*)(STC).

On the Mechanisms of Triplet Excited State Population in 8-Azaadenine

The photophysics of 8-azaadenine (8-AA) has been studied with the CASPT2//CASSCF protocol and ANO-L double-zeta basis sets. Stationary equilibrium structures, surface crossings, minimum energy paths, and linear interpolations have been used to study possible mechanisms to populate the lowest triplet state, T-1 (3)(pi pi*), capable of sensitizing molecular oxygen. Our results show that two main mechanisms can occur after photoexcitation to the S-2 (1)(pi pi*) state. The first one is through the S-2/S-1 conical intersection (((1)pi pi*/(1)n pi*)(Cl)), leading to the S-1 ((1)n pi*) state minimum, (S-1 ((1)n pi*))(min), where a singlet-triplet crossing, ((1)n pi*/(3)pi pi*)(STC), is accessible. The second one starts with the ((1)pi pi*/(3)n pi*)(STC) at the (S-2((1)pi pi*))(min), from which the system can evolve to the (T-2 ((3)n pi*))(min), with subsequent population of the T-1 excited electronic state, due to the ((3)n pi*/(3)pi pi*)(Cl) conical intersection.

Kinetics and coverage dependent reaction mechanisms of the copper atomic layer deposition from copper dimethylamino-2-propoxide and diethylzinc

Atomic layer deposition (ALD) has been recognized as a promising method to deposit conformal and uniform thin film of copper for future electronic devices. However, many aspects of the reaction mechanism and the surface chemistry of copper ALD remain unclear. In this paper, we employ plane wave density functional theory (DFT) to study the transmetalation ALD reaction of copper dimethylamino-2-propoxide [Cu(dmap)2] and diethylzinc [Et2Zn] that was realized experimentally by Lee et al. [ Angew. Chem., Int. Ed. 2009, 48, 4536−4539]. We find that the Cu(dmap)2 molecule adsorbs and dissociates through the scission of one or two Cu–O bonds into surface-bound dmap and Cu(dmap) fragments during the copper pulse. As Et2Zn adsorbs on the surface covered with Cu(dmap) and dmap fragments, butane formation and desorption was found to be facilitated by the surrounding ligands, which leads to one reaction mechanism, while the migration of ethyl groups to the surface leads to another reaction mechanism. During both reaction mechanisms, ligand diffusion and reordering are generally endothermic processes, which may result in residual ligands blocking the surface sites at the end of the Et2Zn pulse, and in residual Zn being reduced and incorporated as an impurity. We also find that the nearby ligands play a cooperative role in lowering the activation energy for formation and desorption of byproducts, which explains the advantage of using organometallic precursors and reducing agents in Cu ALD. The ALD growth rate estimated for the mechanism is consistent with the experimental value of 0.2 Å/cycle. The proposed reaction mechanisms provide insight into ALD processes for copper and other transition metals.

Estudio teórico de la isomerización del ácido maleico en ácido fumárico: un enfoque basado en el concepto de superficie de energía potencial

A comparative study based on potential energy surfaces (PES) of 2-butanedioic and hypothetic 2-butanedioic/HCl acids is useful for understanding the maleic acid isomerization. The PES enables locating conformers of minimum energy, intermediates of reactions and transition states. From contour diagrams, a set of possible reaction paths are depicted interconnecting the proposed structures. The study was carried out in absentia and in the presence of the catalyst (HCl), using an solvatation model provided by the Gaussian software package. Clearly, the effect of HCl is given by new reaction paths with lower energetic barriers in relation to the reaction without catalyzing.

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

A three-state model for the photophysics of guanine

The nonadiabatic photochemistry of the guanine molecule (2-amino-6-oxopurine) and some of its tautomers has been studied by means of the high-level theoretical ab initio quantum chemistry methods CASSCF and CASPT2. Accurate computations, based by the first time on minimum energy reaction paths, states minima, transition states, reaction barriers, and conical intersections on the potential energy hypersurfaces of the molecules lead to interpret the photochemistry of guanine and derivatives within a three-state model. As in the other purine DNA nucleobase, adenine, the ultrafast subpicosecond fluorescence decay measured in guanine is attributed to the barrierless character of the path leading from the initially populated (1)(pi pi* L-a) spectroscopic state of the molecule toward the low-lying methanamine-like conical intersection (gs/pi pi* L-a)(CI). On the contrary, other tautomers are shown to have a reaction energy barrier along the main relaxation profile. A second, slower decay is attributed to a path involving switches toward two other states, (1)(pi pi* L-b) and, in particular, (1)(n(o)pi*), ultimately leading to conical intersections with the ground state. A common framework for the ultrafast relaxation of the natural nucleobases is obtained in which the predominant role of a pi pi*-type state is confirmed.

An assessment of fiscal and regulatory barriers to deployment of energy efficiency and renewable energy technologies in Belize

Belize is currently faced with several critical challenges associated with the production, distribution and use of energy. Despite an abundance of renewable energy resources, the country remains disproportionately dependent on imported fossil fuels, which exposes it to volatile and rising oil prices, limits economic development, and retards its ability to make the investments that are necessary for adapting to climate change, which pose a particularly acute threat to the small island states and low-lying coastal nations of the Caribbean. This transition from energy consumption and supply patterns that are based on imported fossil fuels and electricity towards a more sustainable energy economy that is based on environmentally benign, indigenous renewable energy technologies and more efficient use of energy requires concerted action as the country is already challenged by limited fiscal space which reduces its ability to provide some fiscal incentives, which have been proven to be effective tools for the promotion of sustainable energy markets in a number of countries. This report identifies the fiscal and regulatory barriers to implementation of energy efficiency measures and renewable energy technologies in Belize. Data and information were derived from stakeholder consultations conducted within the country. The major result of the assessment is that the transition of policies and plans into tangible action needs to be increased. In this regard, it is necessary to articulate sub-policies of the National Energy Policy to amend the Public Utilities Commission Act, to develop a grid interconnection policy, to establish minimum energy performance standards for buildings and equipment and to develop a public procurement policy. Finally, decisions on renewable energy and energy efficiency-related incentives from the Government formally requires decision-makers to solve what may be extremely complex optimization problems in order to obtain the lowest-cost provision of energy services to society, thereby weighing the cost of revenue losses with the benefits of fuel and infrastructure expansion savings. The establishment of a management system that is efficient, flexible, and transparent, which will facilitate the implementation of the strategic objectives and outputs in the time available, with the financial resources allocated is recommended. Support is required for additional institutional and capacity strengthening.

Analysis of Lattice Size, Energy Density and Denaturation for a One-Dimensional DNA Model

There are several mechanical models to describe the DNA phenomenology. In this work the DNA denaturation is stu- died under thermodynamical and dynamical point of view using the well known Peyrard-Bishop model. The thermody-namics analysis using the transfer integral operator method is briefly reviewed. In particular, the lattice size is discussed and a conjecture about the minimum energy to denaturation is proposed. In terms of the dynamical aspects of the model, the equations of motion for the system are integrated and the results determine the energy density where the denatura- tion occurs. The behavior of the lattice near the phase transition is analyzed. The relation between the thermodynamical and dynamical results is discussed.

A search for anisotropy in the arrival directions of ultra high energy cosmic rays recorded at the Pierre Auger Observatory

Observations of cosmic rays arrival directions made with the Pierre Auger Observatory have previously provided evidence of anisotropy at the 99% CL using the correlation of ultra high energy cosmic rays (UHECRs) with objects drawn from the Veron-Cetty Veron catalog. In this paper we report on the use of three catalog independent methods to search for anisotropy. The 2pt-L, 2pt+ and 3pt methods, each giving a different measure of self-clustering in arrival directions, were tested on mock cosmic ray data sets to study the impacts of sample size and magnetic smearing on their results, accounting for both angular and energy resolutions. If the sources of UHECRs follow the same large scale structure as ordinary galaxies in the local Universe and if UHECRs are deflected no more than a few degrees, a study of mock maps suggests that these three method can efficiently respond to the resulting anisotropy with a P-value = 1.0% or smaller with data sets as few as 100 events. using data taken from January 1, 2004 to July 31, 2010 we examined the 20, 30, ... , 110 highest energy events with a corresponding minimum energy threshold of about 49.3 EeV. The minimum P-values found were 13.5% using the 2pt-L method, 1.0% using the 2pt+ method and 1.1% using the 3pt method for the highest 100 energy events. In view of the multiple (correlated) scans performed on the data set, these catalog-independent methods do not yield strong evidence of anisotropy in the highest energy cosmic rays.

Effectiveness of promoting energy efficiency in Thailand -- the case of air conditioners

This paper aims to identify the magnitude of energy efficiency improvement, which has been promoted through energy efficiency labeling and the Minimum Energy Performance Standard, and to compare this against the increase in the number of products and the average increase in cooling capacity. Air conditioners (ACs) are one of the major contributors to energy consumption in a household. To assess the magnitude of this factor, we developed a formula to decompose total energy consumption from ACs into the number of ACs, their average cooling capacity, and energy efficiency. In the case of ACs in Thailand, energy efficiency improvement has offset the increase in the average AC cooling capacity. However, energy consumption from ACs increases with the number of ACs.