Molecular orbital theory calculations of the H2O-carbon reaction

Carbon gasification with steam to produce H-2 and CO is an important reaction widely used in industry for hydrogen generation. Although the literature is vast, the. mechanism for the formation of H-2 is still unclear. In particular, little has, been done to investigate the potential of molecular orbital theory to distinguish different mechanism possibilities. In this work, we used molecular orbital theory to demonstrate a favorable energetic pathway where H2O is first physically adsorbed on the virgin graphite surface with negligible change in molecular structure. Chemisorption occurs via O approaching the carbon edge site with one H atom stretching away from the O in the transition state. This is followed by a local minimum. state in which the stretching H is further disconnected from the O atoms and the remaining OH group is still on the carbon edge site. The disconnected H then pivot around the OH group to bond with the H of the OH group and forms H-2. The O atom remaining on the carbon edge site is subsequently desorbed as CO. The reverse occurs when H-2 reacts with the surface oxygen to produce H2O.

Rapid field calculations for the effect of ferromagnetic material in MRI magnet design

Magnetic resonance imaging (MRI) magnets have very stringent constraints on the homogeneity of the static magnetic field that they generate over desired imaging regions. The magnet system also preferably generates very little stray field external to its structure, so that ease of siting and safety are assured. This work concentrates on deriving, means of rapidly computing the effect of 'cold' and 'warm' ferromagnetic material in or around the superconducting magnet system, so as to facilitate the automated design of hybrid material MR magnets. A complete scheme for the direct calculation of the spherical harmonics of the magnetic field generated by a circular ring of ferromagnetic material is derived under the conditions of arbitrary external magnetizing fields. The magnetic field produced by the superconducting coils in the system is computed using previously developed methods. The final, hybrid algorithm is fast enough for use in large-scale optimization methods. The resultant fields from a practical example of a 4 T, clinical MRI magnet containing both superconducting coils and magnetic material are presented.

Characterization of micro-mesoporous carbonaceous materials. Calculations of adsorption isotherm of hydrocarbons

In this paper we apply a method recently developed by Do and co-workers(1) for the prediction of adsorption isotherms of pure vapors on carbonaceous materials. The information required for the prediction is the pore size distribution and the BET constant, C, of a corresponding nonporous surface (graphite). The dispersive adsorption force is assumed to be the dominant force in adsorption mechanism. This applies to nonpolar and weakly polar hydrocarbons. We test this predictive model against the adsorption data of benzene, toluene, n-pentane, n-hexane, and ethanol on a commercial activated carbon. It is found that the predictions are excellent for all adsorbates tested with the exception of ethanol where the predicted values are about 10% less than the experimental data, and this is probably attributed to the electrostatic interaction between ethanol molecules and the functional groups on the carbon surfaces.

A comparative study of carbon gasification with O-2 and CO2 by density functional theory calculations

A comparative study of carbon gasification with O-2 and CO2 was conducted by using density functional theory calculations. It was found that the activation energy and the number of active sites in carbon gasification reactions are significantly affected by both the capacity and manner of gas chemisorption. O-2 has a strong adsorption capacity and the dissociative chemisorption of O-2 is thermodynamically favorable on either bare carbon surface or even isolated edge sites. As a result, a large number of semiquinone and o-quinone oxygen can be formed indicating a significant increase in the number of active sites. Moreover, the weaker o-quinone C-C bonds can also drive the reaction forward at (ca. 30%) lower activation energy. Epoxy oxygen forms under relatively high O-2 pressure, and it can only increase the number of active sites, not further reduce the activation energy. CO2 has a lower adsorption capacity. Dissociative chemisorption of CO2 can only occur on two consecutive edge sites and o-quinone oxygen formed from CO2 chemisorption is negligible, let alone epoxy oxygen. Therefore, CO2-carbon reaction needs (ca 30%) higher activation energy. Furthermore, the effective active sites are also reduced by the manner Of CO2 chemisorption. A combination of the higher activation energy and the fewer active sites leads to the much lower reaction rate Of CO2-carbon.

Biodiversity conservation and vegetation clearing in Queensland: Principles and thresholds

Clearing of native vegetation is a major threat to biodiversity in Australia. In Queensland, clearing has resulted in extensive ecosystem transformation, especially in the more fertile parts of the landscape. In this paper, we examine Queensland, Australian and some overseas evidence of the impact of clearing and related fragmentation effects on terrestrial biota. The geographic locus is the semi-arid regions. although we recognise that coastal regions have been extensively cleared. The evidence reviewed here suggests that the reduction of remnant vegetation to 30% will result in the loss of 25-35% of vertebrate fauna, with the full impact not realised for another 50-100 years, or even longer. Less mobile, habitat specialists and rare species appear to be particularly at risk. We propose three broad principles For effective biodiversity conservation in Queensland: (i) regional native vegetation retention thresholds of 50910: (ii) regional ecosystem thresholds of 30%: and (iii) landscape design and planning principles that protect large remnants, preferably > 2000 ha, as core habitats. Under these retention thresholds. no further clearing would be permitted in the extensively cleared biogeographic regions such as Brigalow Belt and New England Tablelands. Some elements of the biota. however, will require more detailed knowledge and targeted retention and management to ensure their security. The application of resource sustainability and economic criteria outlined elsewhere in this volume should be applied to ensure that the biogeographic regions in the north and west of Queensland that are largely intact continue to provide extensive wildlife habitat.

Principles versus artifacts in computer science curriculum design

Computer Science is a subject which has difficulty in marketing itself. Further, pinning down a standard curriculum is difficult-there are many preferences which are hard to accommodate. This paper argues the case that part of the problem is the fact that, unlike more established disciplines, the subject does not clearly distinguish the study of principles from the study of artifacts. This point was raised in Curriculum 2001 discussions, and debate needs to start in good time for the next curriculum standard. This paper provides a starting point for debate, by outlining a process by which principles and artifacts may be separated, and presents a sample curriculum to illustrate the possibilities. This sample curriculum has some positive points, though these positive points are incidental to the need to start debating the issue. Other models, with a less rigorous ordering of principles before artifacts, would still gain from making it clearer whether a specific concept was fundamental, or a property of a specific technology. (C) 2003 Elsevier Ltd. All rights reserved.

Making distance learning E.R.O.T.I.C.: Applying interpretation principles to distance learning

Distance learners are self-directed learners traditionally taught via study books, collections of readings, and exercises to test understanding of learning packages. Despite advances in e-Learning environments and computer-based teaching interfaces, distance learners still lack opportunities to participate in exercises and debates available to classroom learners, particularly through non-text based learning techniques. Effective distance teaching requires flexible learning opportunities. Using arguments developed in interpretation literature, we argue that effective distance learning must also be Entertaining, Relevant, Organised, Thematic, Involving and Creative—E.R.O.T.I.C. (after Ham, 1992). We discuss an experiment undertaken with distance learners at The University of Queensland Gatton Campus, where we initiated an E.R.O.T.I.C. external teaching package aimed at engaging distance learners but using multimedia, including but not limited to text-based learning tools. Student responses to non-text media were positive.

The effectiveness of aphasia-friendly principles for printed health education materials for people with aphasia following stroke

Background: Provision of health information to people with aphasia is inadequate. Current practice in providing printed health education materials to people with aphasia does not routinely take into consideration their language and associated reading difficulties. Aims: This study aimed to investigate if people with aphasia can comprehend health information contained in printed health education materials and if the application of aphasia-friendly principles is effective in assisting them to comprehend health information. It was hypothesised that participants with aphasia would comprehend significantly more information from aphasia-friendly materials than from existing materials. Other aims included investigating if the effectiveness of the aphasia-friendly principles is related to aphasia severity, if people with aphasia are more confident in responding to health information questions after they have read the aphasia-friendly material, if they prefer to read the aphasia-friendly brochures, and if they prefer to read the brochure type that resulted in the greatest increase in their knowledge. Methods & Procedures: Twelve participants with mild to moderately severe aphasia were matched according to their reading abilities. A pre and post experimental design was employed with repeated measures ANOVA (p

Modified logit life table system: Principles, empirical validation, and application

Despite its widespread use, the Coale-Demeny model life table system does not capture the extensive variation in age-specific mortality patterns observed in contemporary populations, particularly those of the countries of Eastern Europe and populations affected by HIV/AIDS. Although relational mortality models, such as the Brass logit system, can identify these variations, these models show systematic bias in their predictive ability as mortality levels depart from the standard. We propose a modification of the two-parameter Brass relational model. The modified model incorporates two additional age-specific correction factors (gamma(x), and theta(x)) based on mortality levels among children and adults, relative to the standard. Tests of predictive validity show deviations in age-specific mortality rates predicted by the proposed system to be 30-50 per cent lower than those predicted by the Coale-Demeny system and 15-40 per cent lower than those predicted using the original Brass system. The modified logit system is a two-parameter system, parameterized using values of l(5) and l(60).

3: Rehabilitation principles for treating chronic musculoskeletal injuries

Evaluation of patients for rehabilitation after musculoskeletal injury involves identifying, grading and assessing the injury and its impact on the patient's normal activities. Management is guided by a multidisciplinary team, comprising the patient, doctor and physical therapist, with other health professionals recruited as required. Parallel interventions involving the various team members are specified in a customised management plan. The key component of the plan is active mobilisation utilising strengthening, flexibility and endurance exercise programs. Passive physical treatments (heat, ice, and manual therapy), as well as drug therapy and psychological interventions, are used as adjunctive therapy. Biomechanical devices or techniques (eg, orthotic devices) may also be helpful. Coexisting conditions such as depression and drug dependence are treated at the same time as the injury. Effective team communication, simulated environmental testing and, for those employed, contact with the employer facilitate a staged return to normal living, sports and occupational activities.

Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

Investiga-se a convergência de conjuntos de bases em direção ao limite numérico da energia Hartree-Fock (HF) total para as seqüências hierárquicas dos conjuntos de bases XZP e ccpVXZ. Para as duas hierarquias, melhoramentos significativos são obtidos com cada incremento em X. Para estimar o limite do conjunto de base completo, uma forma exponencial foi usada. Entre as várias aproximações consideradas aqui, uma extrapolação exponencial de três parâmetros aplicada aos resultados TZP, QZP e 5ZP deu os limites do conjunto de bases mais precisos. Em adição, energias HF dos orbitais moleculares ocupados mais altos de algumas moléculas diatômicas foram calculadas com o conjunto 5ZP e comparadas com as correspondentes obtidas com o conjunto cc-pV5Z e com um método numérico HF.