ORCID Profile
0000-0002-4599-0007
Current Organisation
University of Queensland
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Publisher: Informa UK Limited
Date: 12-2011
Publisher: University of Minnesota Press
Date: 15-05-2015
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C0CP02619K
Abstract: The dynamics of the reaction O((1)D) + HCl → ClO + H, OH + Cl has been investigated in detail by means of a time-dependent wave packet (TDWP) method in comparison with quasiclassical trajectory (QCT) and statistical approaches on the ground potential energy surface by Martínez et al. [Phys. Chem. Chem. Phys., 2000, 2, 589]. Fully coupled quantum mechanical (QM) reaction probabilities for high values of the total angular momentum (J≤ 50) are reported for the first time. At the low collision energy regime (E(c)≤ 0.4 eV) the TDWP probabilities are well reproduced by the QCT and statistical results for the ClO forming product channel, but for the OH + Cl arrangement, only QCT probabilities are found to agree with the QM values. The good accordance found between the rigorous statistical models and the dynamical QM and QCT calculations for the O + HCl → ClO + H process underpins the assumption that the reaction pathway leading to ClO is predominantly governed by a complex-forming mechanism. In addition, to further test the statistical character of this reaction channel, the laboratory angular distribution and time-of-flight spectra obtained in a crossed molecular beam study by Balucani et al. [Chem. Phys. Lett. 1991, 180, 34] at a collision energy as high as 0.53 eV have been simulated using the state resolved differential cross section obtained with the statistical approaches yielding a satisfactory agreement with the experimental results. For the other channel, O + HCl → OH + Cl, noticeable differences between the statistical results and those found with the QCT calculation suggest that the dynamics of the reaction are controlled by a direct mechanism. The comparison between the QCT and QM-TDWP results in the whole range of collision energies lends credence to the QCT description of the dynamics of this reaction.
Publisher: Routledge
Date: 04-06-2019
Publisher: AIP Publishing
Date: 14-08-2007
DOI: 10.1063/1.2762220
Abstract: We report state-to-state and total reaction probabilities for J=0 and total reaction probabilities for J=2 and 4 for the title reaction, both for ground-state and initially rovibrationally excited reactants. The results for three different potential energy surfaces are compared and contrasted. The potential energy surfaces employed are the DMBE IV surface by Pastrana et al. [J. Phys. Chem. 94, 8073 (1990)], the surface by Troe and Ushakov (TU) [J. Chem. Phys. 115, 3621 (2001)], and the new XXZLG ab initio surface by Xu et al. [J. Chem. Phys. 122, 244305 (2005)]. Our results show that the total reaction probabilities from both the TU and XXZLG surfaces are much smaller in magnitude for collision energies above 1.2eV compared to the DMBE IV surface. The three surfaces also show different behavior with regards to the effect of initial state excitation. The reactivity is increased on the XXZLG and the TU surfaces and decreased on the DMBE IV surface. Vibrational and rotational product state distributions for the XXZLG and the DMBE IV surface show different behaviors for both types of distributions. Our results show that for energies above 1.25eV the dynamics on the DMBE IV surface are not statistical. However, there is also evidence that the dynamics on the XXZLG surface are not purely statistical for energies above the onset of the first excited product vibrational state v′=1. The magnitude of the total reaction probability is decreased for J& for the DMBE IV and the XXZLG surfaces for ground-state reactants. However, for initially rovibrationally excited reactants, the total reaction probability does not decrease as expected for both surfaces. As a result the total cross section averaged over all Boltzmann accessible rotational states may well be larger than the cross section reported in the literature for j=1.
Publisher: University of Technology, Sydney
Date: 2014
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C0CP02235G
Abstract: The proposal of kinetic molecular sieving of hydrogen isotopes is explored by employing statistical rate theory methods to describe the kinetics of molecular hydrogen transport in model microporous carbon structures. A Lennard-Jones atom-atom interaction potential is utilized for the description of the interactions between H(2)/D(2) and the carbon framework, while the requisite partition functions describing the thermal flux of molecules through the transition state are calculated quantum mechanically in view of the low temperatures involved in the proposed kinetic molecular sieving application. Predicted kinetic isotope effects for initial passage from the gas phase into the first pore mouth are consistent with expectations from previous modeling studies, namely, that at sufficiently low temperatures and for sufficiently narrow pore mouths D(2) transport is dramatically favored over H(2). However, in contrast to expectations from previous modeling, the absence of any potential barrier along the minimum energy pathway from the gas phase into the first pore mouth yields a negative temperature dependence in the predicted absolute rate coefficients-implying a negative activation energy. In pursuit of the effective activation barrier, we find that the minimum potential in the cavity is significantly higher than in the pore mouth for nanotube-shaped models, throwing into question the common assumption that passage through the pore mouths should be the rate-determining step. Our results suggest a new mechanism that, depending on the size and shape of the cavity, the thermal activation barrier may lie in the cavity rather than at the pore mouth. As a consequence, design strategies for achieving quantum-mediated kinetic molecular sieving of H(2)/D(2) in a microporous membrane will need, at the very least, to take careful account of cavity shape and size in addition to pore-mouth size in order to ensure that the selective step, namely passage through the pore mouth, is also the rate determining step.
Publisher: Queensland University of Technology
Date: 06-2016
Abstract: This paper outlines the historical and policy context of the Australian Research Council funded National Indigenous Research and Knowledges Network (NIRAKN). Key learnings from four years of NIRAKN’s existence are set out, followed by a review of the higher education sector’s Indigenous research capacity building initiatives more generally.
Publisher: Routledge
Date: 05-12-2014
Publisher: UCLA American Indian Studies Center
Date: 2011
Publisher: SAGE Publications
Date: 12-2006
Abstract: Indigenous sovereignty as an area of study is usually analysed by legal scholars and political theorists who locate it within a judicio-political framework. This article is offered as a work in progress to stimulate sociological thinking about Indigenous sovereignty in a different way. The article considers recent work in Whiteness studies in Australia and abroad, as well as literature using Foucault’s idea of the relationship between race, sovereignty and war.
Publisher: Informa UK Limited
Date: 12-2013
Publisher: University of Technology, Sydney
Date: 2014
Publisher: IOP Publishing
Date: 06-07-2011
Publisher: Queensland University of Technology
Date: 06-2009
Abstract: Citizenship is more than a status associated with a bundle of rights it is also the formal contract by which the sovereignty of a nation is extended to the in idual in exchange for being governed. Who can and who cannot contract into this status and what rights are able to be exercised is also shaped by who possesses the nation. In this article it is argued that citizenship operates discursively to contain Indigenous people’s engagement with the economy through social rights. This containment precludes consideration of Indigenous sovereign rights to our lands and resources, to enable Indigenous economic development within a capitalist market economy.
Publisher: AIP Publishing
Date: 07-01-2008
DOI: 10.1063/1.2813414
Abstract: Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1A′1, 2A′1, and 1A″1, which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)]. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1eV. Product vibrational state distributions at two total energies, 0.522 and 0.722eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.
Publisher: Informa UK Limited
Date: 2006
Publisher: AIP Publishing
Date: 25-06-2008
DOI: 10.1063/1.2944246
Abstract: The possible existence of a complex-forming pathway for the H+O2 reaction has been investigated by means of both quantum mechanical and statistical techniques. Reaction probabilities, integral cross sections, and differential cross sections have been obtained with a statistical quantum method and the mean potential phase space theory. The statistical predictions are compared to exact results calculated by means of time dependent wave packet methods and a previously reported time independent exact quantum mechanical approach using the double many-body expansion (DMBE IV) potential energy surface (PES) [Pastrana et al., J. Phys. Chem. 94, 8073 (1990)] and the recently developed surface (denoted XXZLG) by Xu et al. [J. Chem. Phys. 122, 244305 (2005)]. The statistical approaches are found to reproduce only some of the exact total reaction probabilities for low total angular momenta obtained with the DMBE IV PES and some of the cross sections calculated at energy values close to the reaction threshold for the XXZLG surface. Serious discrepancies with the exact integral cross sections at higher energy put into question the possible statistical nature of the title reaction. However, at a collision energy of 1.6eV, statistical rotationally resolved cross sections managed to reproduce the experimental cross sections for the H+O2(v=0,j=1)→OH(v′=1,j′)+O process reasonably well.
Publisher: Informa UK Limited
Date: 03-1992
Publisher: Informa UK Limited
Date: 2011
Publisher: Routledge
Date: 30-12-2020
Publisher: Informa UK Limited
Date: 07-2006
Publisher: American Chemical Society (ACS)
Date: 08-2008
DOI: 10.1021/JP803673Y
Abstract: OCl/OH product branching ratios are calculated as a function of total energy for the O( (1) D) + HCl reaction using quantum wavepacket methods. The calculations take account of reaction on all the three electronic state potential energy surfaces which correlate with both reactants and products. Our results show that reaction on the excited electronic state surfaces has a large effect on the branching ratio at higher energies and that these surfaces must therefore be fully taken into account. The calculations use the potential energy surfaces of Nanbu and co-workers. Product vibrational and rotational quantum state distributions are also calculated as a function of energy for both product channels. Inclusion of the excited electronic state potential energy surfaces improves the agreement of the predicted product vibrational quantum state distributions with experiment for the OH product channel. For OCl agreement between theory and experiment is retained for the vibrational quantum state distributions when the excited electronic state potential energy surfaces are included in the analysis. For the rotational state distributions good agreement between theory and experiment is maintained for energies at which experimental results are available. At higher energies, above 0.7 eV of total energy, the OCl rotational state distributions predicted using all three electronic state potential energy surfaces shift to markedly smaller rotational quantum numbers.
Publisher: Informa UK Limited
Date: 12-2000
DOI: 10.1080/713611977
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/B919914D
Abstract: A detailed study of the proton exchange reaction H(+) + D(2)(v = 0, j = 0) --> HD + D(+) on its ground 1(1)A' potential energy surface has been carried out using 'exact' close-coupled quantum mechanical wavepacket (WP-EQM), quasi-classical trajectory (QCT), and statistical quasi-classical trajectory (SQCT) calculations for a range of collision energies starting from the reaction threshold to 1.3 eV. The WP-EQM calculations include all total angular momenta up to J(max) = 50, and therefore the various dynamical observables are converged up to 0.6 eV. It has been found that it is necessary to include all Coriolis couplings to obtain reliable converged results. Reaction probabilities obtained using the different methods are thoroughly compared as a function of the total energy for a series of J values. Comparisons are also made of total reaction cross sections as function of the collision energy, and rate constants. In addition, opacity functions, integral cross sections (ICS) and differential cross sections (DCS) are presented at 102 meV, 201.3 meV and 524.6 meV collision energy. The agreement between the three sets of results is only qualitative. The QCT calculations fail to describe the overall reactivity and most of the dynamical observables correctly. At low collision energies, the QCT method is plagued by the lack of conservation of zero point energy, whilst at higher collision energies and/or total angular momenta, the appearance of an effective repulsive potential associated with the centrifugal motion "over" the well causes a substantial decrease of the reactivity. In turn, the statistical models overestimate the reactivity over the whole range of collision energies as compared with the WP-EQM method. Specifically, at sufficiently high collision energies the reaction cannot be deemed to be statistical and important dynamical effects seem to be present. In general the WP-EQM results lie in between those obtained using the QCT and SQCT methods. One of the main, unexpected, conclusions of this work is that an accurate description of the reaction and of its various dynamical features requires a computationally expensive, accurate quantum mechanical treatment.
Publisher: Equinox Publishing
Date: 05-1999
DOI: 10.1017/S1321816600001823
Abstract: Since invasion and subsequent colonisation, Australia has a history of preferring and privileging people who have white skin. As I have remarked elsewhere: Whiteness in its contemporary form in Australian society is culturally based. It controls institutions, which are extensions of White Australian culture and is governed by the values, beliefs and assumptions of that culture and its history. Australian culture is less White than it used to be, but Whiteness forms the centre and is commonly referred to in public discourse as the ‘mainstream’ or ‘middle ground’ (Moreton-Robinson 1998:11).
Publisher: University of Technology, Sydney (UTS)
Date: 1970
Abstract: Aileen Moreton-Robinson introduces the essays in the Critical Indigenous Theory section of the journal.
Publisher: Equinox Publishing
Date: 05-1999
Publisher: University of California Press
Date: 05-02-2018
Publisher: Informa UK Limited
Date: 12-1998
Publisher: Wiley
Date: 21-07-2015
DOI: 10.1002/NME.4965
Publisher: Routledge
Date: 30-12-2020
Publisher: Royal Society of Chemistry (RSC)
Date: 2010
DOI: 10.1039/C0CP00850H
Abstract: We present exact quantum differential cross sections and exact and estimated integral cross sections and branching ratios for the title reaction. We employ a time-dependent wavepacket method as implemented in the DIFFREALWAVE code including all Coriolis couplings and also an adapted DIFFREALWAVE code where the helicity quantum number and with this the Coriolis couplings have been truncated. Our exact differential cross sections at 0.453 eV total energy, one of the experimental energies, show good agreement with the experimental results for one of the product channels. While the truncated calculation present a significant reduction in the computational effort needed they overestimate the exact integral cross sections.
Publisher: Informa UK Limited
Date: 06-2007
Publisher: Elsevier BV
Date: 10-2008
Publisher: University of Technology, Sydney (UTS)
Date: 2009
Abstract: In June 2007, the Australian federal government sent military and policy into Indigenous communities in the Northern Territory on the premise that sexual abuse of children was r ant and a national crisis. This article draws on Foucault’s work on sovereignty and rights to argue that patriarchal white sovereignty as a regime of power deploys a discourse of pathology in the exercising of sovereign right to subjugate and discipline Indigenous people as good citizens.
Publisher: Informa UK Limited
Date: 10-2020
Publisher: AIP Publishing
Date: 23-10-2006
DOI: 10.1063/1.2358350
Abstract: State-to-state differential cross sections have been calculated for the hydrogen exchange reaction, H+H2→H2+H, using five different high quality potential energy surfaces with the objective of examining the sensitivity of these detailed cross sections to the underlying potential energy surfaces. The calculations were performed using a new parallel computer code, DIFFREALWAVE. The code is based on the real wavepacket approach of Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)]. The calculations are parallelized over the helicity quantum number Ω′ (i.e., the quantum number for the body-fixed z component of the total angular momentum) and wavepackets for each J,Ω′ set are assigned to different processors, similar in spirit to the Coriolis-coupled processors approach of Goldfield and Gray [Comput. Phys. Commun. 84, 1 (1996)]. Calculations for J=0–24 have been performed to obtain converged state-to-state differential cross sections in the energy range from 0.4to1.2eV. The calculations employ five different potential energy surfaces, the BKMP2 surface and a hierarchical family of four new ab initio surfaces [S. L. Mielke, et al., J. Chem. Phys. 116, 4142 (2002)]. This family of four surfaces has been calculated using three different hierarchical sets of basis functions and also an extrapolation to the complete basis set limit, the so called CCI surface. The CCI surface is the most accurate surface for the H3 system reported to date. Our calculations of differential cross sections are the first to be reported for the A2, A3, A4, and CCI surfaces. They show that there are some small differences in the cross sections obtained from the five different surfaces, particularly at higher energies. The calculations also show that the BKMP2 performs well and gives cross sections in very good agreement with the results from the CCI surface, displaying only small ergences at higher energies.
Publisher: Elsevier BV
Date: 05-1996
Publisher: Royal Society of Chemistry (RSC)
Date: 2009
DOI: 10.1039/B917972K
Abstract: We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
Publisher: Routledge
Date: 05-08-2020
Publisher: Temple University Press
Date: 30-05-2019
DOI: 10.15367/KF.V6I1.231
Abstract: In this issue of Kalfou, my book The White Possessive: Power, Property, and Indigenous Sovereignty receives attention from three scholars whose work I admire and respect. George Lipsitz’s The Possessive Investment in Whiteness: How White People Profit from Identity Politics was seminal in conceptualizing the possessive logics of patriarchal white sovereignty, while Fiona Nicoll’s From Diggers to Drag Queens: Configurations of Australian National Identity heavily influenced my work on the formation of white national identity. Kim TallBear’s Native American DNA: Tribal Belonging and the False Promise of Genetic Science has been instructive in shaping my new work on the possessive racial logics of Indigenous identity fraud. I am honored they ha
Publisher: Routledge
Date: 02-08-2020
Publisher: University of Minnesota Press
Date: 2018
Publisher: Routledge
Date: 19-12-2016
Publisher: World Scientific Pub Co Pte Lt
Date: 2009
DOI: 10.1142/S0219633609005209
Abstract: We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O ( 1 D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A" and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.
Publisher: OpenEdition
Date: 16-12-2013
DOI: 10.4000/SOCIO.524
Publisher: Informa UK Limited
Date: 10-2020
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C1CC15129K
Abstract: We theoretically extend the applications of graphdiyne, an experimentally available one-atom-thin carbon allotrope, to nanoelectronics and superior separation membrane for hydrogen purification on a precise level.
Publisher: American Chemical Society (ACS)
Date: 27-03-2008
DOI: 10.1021/JP8000114
Abstract: An improved Lanczos eigenvalue analysis method has been developed to compute the bound ro-vibrational states for the DOCl system at a total angular momentum of J = 0 and J = 30. In this method, the error norm is used to identify all the true eigenvalues, using the Lanczos algorithm without re-orthogonalization. For ro-vibrational spectroscopy calculations, the comparisons among experimental results, the exact quantum mechanical calculations, and the widely used approximate adiabatic rotation method have been made for J = 30. For J = 0, the density of states (DOS) in both the bound and unimolecular dissociation regime have been computed, whereas for the J = 30 case, only the DOS in the lower portion of the bound spectrum has been reported, because of substantial computational tasks.
Location: Australia
Location: Australia
Location: Australia
Location: Australia
Location: Australia
Location: Australia
Start Date: 2013
End Date: 2013
Funder: Queensland University of Technology
View Funded ActivityStart Date: 2015
End Date: 2015
Funder: Australian Research Council
View Funded ActivityStart Date: 2011
End Date: 2011
Funder: Department of Education, Employment and Workplace Relations, Australian Government
View Funded ActivityStart Date: 2011
End Date: 2011
Funder: Department of Education and Training
View Funded ActivityStart Date: 2005
End Date: 2006
Funder: Christensen Fund
View Funded Activity