ORCID Profile
0000-0001-7425-7157
Current Organisation
Flinders University
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Atomic, Molecular, Nuclear, Particle and Plasma Physics | Atomic and Molecular Physics | Nanomaterials | Nanoscale characterisation | Materials engineering | Reaction kinetics and dynamics | Structural Chemistry and Spectroscopy | Plasma Physics; Fusion Plasmas; Electrical Discharges | Condensed Matter Characterisation Technique Development | Functional materials |
Expanding Knowledge in the Physical Sciences | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in Technology
Publisher: AIP Publishing
Date: 09-05-2017
DOI: 10.1063/1.4982940
Abstract: We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0–10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model–screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.
Publisher: AIP Publishing
Date: 15-08-2012
DOI: 10.1063/1.4743961
Abstract: We report on differential cross section (DCS) measurements for the electron-impact excitation of the electronic states of pyrimidine. The energy range of the present measurements was 15–50 eV with the angular range of the measurements being 10°–90°. All measured DCSs displayed forward-peaked angular distributions, consistent with the relatively large magnitudes for the dipole moment and dipole polarizability of pyrimidine. Excitations to triplet states were found to be particularly important in some energy loss features at the lower incident electron energies. To the best of our knowledge there are no other experimental data or theoretical computations against which we can compare the present results.
Publisher: AIP Publishing
Date: 13-10-2015
DOI: 10.1063/1.4932603
Abstract: The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.
Publisher: AIP Publishing
Date: 20-08-2014
DOI: 10.1063/1.4893116
Abstract: We present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3° and 50° have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential.
Publisher: Elsevier BV
Date: 07-2014
Publisher: Elsevier BV
Date: 10-2020
Publisher: AIP Publishing
Date: 05-11-2018
DOI: 10.1063/1.5050622
Abstract: We report the results of ab initio calculations for elastic scattering and also for excitation of in idual electronic states of para-benzoquinone (pBQ) by the impact of low-energy electrons. The calculations for elastic scattering were performed with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) in the static-exchange (SE) plus polarization (SEP) approximation for energies up to 50 eV. The assignments for the resonance spectrum obtained in this study are, in general, in good agreement with previous results available in the literature. For electronic excitation by electron impact, the SMCPP method with N energetically open electronic states (Nopen), at either the static-exchange (Nopench-SE) or the static-exchange-plus-polarisation (Nopench-SEP) approximation, was employed to calculate the scattering litudes using a channel coupling scheme that ranges from the 1ch-SEP up to the 89ch-SE level of approximation, depending on the energy of interest. Integral cross sections (ICSs) and differential cross sections (DCSs) were obtained for incident electron energies lying between 15 eV and 50 eV. The study focuses on the influence of multichannel coupling effects for electronically inelastic processes, more specifically, on how the number of excited states included in the open-channel space impacts upon the convergence of the cross sections at intermediate and higher energies. In particular, we found that the magnitude of DCS and ICS results for electronic excitation decreases as more channels are included in the calculations. To the best of our knowledge, there are no other experimental or theoretical ICS or DCS results for excitation into in idual electronic states of pBQ available in the literature between 15 and 50 eV against which we might compare the present calculations.
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7RA09559G
Abstract: Plasma liquid processing efficiency improves by reducing the liquid film thickness.
Publisher: AIP Publishing
Date: 08-04-2016
DOI: 10.1063/1.4945562
Abstract: We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20–250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da Costa et al. [Phys. Rev. A 85, 062706 (2012)] and Regeta and Allan [Phys. Rev. A 91, 012707 (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron–furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented.
Publisher: AIP Publishing
Date: 05-08-2019
DOI: 10.1063/1.5108619
Abstract: The pulsed Townsend technique has been used to measure transport coefficients in mixtures of tetrahydrofuran (THF) with N2 and argon. These measurements are the first investigations of swarm transport in gas mixtures with THF, with the drift velocity and effective Townsend ionization coefficient reported for a range of reduced electric fields between 0.23 and 800 Td (1 Td = 10−21 V m2). These transport coefficients are compared with those calculated using a multiterm kinetic theory, using the cross section set developed in our previous studies [N. A. Garland et al., Phys. Rev. A 88, 062712 (2013) and M. J. E. Casey et al., J. Chem. Phys. 147, 195103 (2017)]. The swarm technique of iteratively adjusting cross sections to reproduce experimental transport measurements is subsequently utilized in this study to address the deficiencies in the earlier cross section sets, exposed by the gas mixture measurements. Refinement of the low-energy extrapolation of the quasielastic database cross section and the low-energy extrapolation and magnitude of the dissociative electron attachment cross section are detailed, as well as the adjustments to the two previously proposed neutral dissociation cross sections. These refinements were necessary in order to minimize differences between our measured and calculated transport coefficients.
Publisher: AIP Publishing
Date: 15-05-2015
DOI: 10.1063/1.4921038
Abstract: We report differential cross section results from an experimental investigation into the electron impact excitation of a number of the low-lying composite (unresolved) vibrational modes in phenol (C6H5OH). The measurements were carried out at incident electron energies in the range 15–40 eV and for scattered-electron angles in the range 10–90°. The energy resolution of those measurements was typically ∼80 meV. Calculations, using the GAMESS code, were also undertaken with a B3LYP/aug-cc-pVDZ level model chemistry, in order to enable us to assign vibrational modes to the features observed in our energy loss spectra. To the best of our knowledge, the present cross sections are the first to be reported for vibrational excitation of the C6H5OH molecule by electron impact.
Publisher: AIP Publishing
Date: 19-05-2015
DOI: 10.1063/1.4921313
Abstract: We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of composite vibrational modes and electronic-states in phenol, where the energy range of those experiments was 15–250 eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely, for the inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. In addition, for the relevant dipole-allowed excited electronic states, we also report f-scaled Born-level and energy-corrected and f-scaled Born-level (BEf-scaled) ICS. Where possible, our measured and calculated ICSs are compared against one another with the general level of accord between them being satisfactory to within the measurement uncertainties.
Publisher: AIP Publishing
Date: 08-07-2014
DOI: 10.1063/1.4885856
Abstract: We report on measurements of differential cross sections (DCSs) for electron impact excitation of a series of Rydberg electronic-states in α-tetrahydrofurfuryl alcohol (THFA). The energy range of these experiments was 20–50 eV, while the scattered electron was detected in the 10°–90° angular range. There are currently no other experimental data or theoretical computations against which we can directly compare the present measured results. Nonetheless, we are able to compare our THFA DCSs with earlier cross section measurements for Rydberg-state electronic excitation for tetrahydrofuran, a similar cyclic ether, from Do et al. [J. Chem. Phys. 134, 144302 (2011)]. In addition, “rotationally averaged” elastic DCSs, calculated using our independent atom model with screened additivity rule correction approach are also reported. Those latter results give integral cross sections consistent with the optical theorem, and supercede those from the only previous study of Milosavljević et al. [Eur. Phys. J. D 40, 107 (2006)].
Publisher: Elsevier BV
Date: 07-2018
Publisher: Elsevier BV
Date: 11-2017
Publisher: Springer Science and Business Media LLC
Date: 09-2023
Publisher: AIP Publishing
Date: 29-01-2021
DOI: 10.1063/5.0035218
Abstract: We report, over an extended energy range, recommended angle-integrated cross sections for elastic scattering, discrete inelastic scattering processes, and the total ionization cross section for electron scattering from atomic indium. In addition, from those angle-integrated cross sections, a grand total cross section is subsequently derived. To construct those recommended cross-section databases, results from original B-spline R-matrix, relativistic convergent close-coupling, and relativistic optical-potential computations are also presented here. Electron transport coefficients are subsequently calculated, using our recommended database, for reduced electric fields ranging from 0.01 Td to 10 000 Td using a multiterm solution of Boltzmann’s equation. To facilitate those simulations, a recommended elastic momentum transfer cross-section set is also constructed and presented here.
Publisher: Elsevier BV
Date: 10-2020
Publisher: AIP Publishing
Date: 04-06-2014
DOI: 10.1063/1.4880204
Abstract: We present experimental and theoretical results for the electron-impact ionization of the highest occupied molecular orbitals of tetrahydropyran and 1,4-dioxane. Using an (e,2e) technique in asymmetric coplanar kinematics, angular distributions of the slow ejected electron, with an energy of 20 eV, are measured when incident electrons at 250 eV ionize the target and scatter through an angle of either −10° or −15°. The data are compared with calculations performed at the molecular 3-body distorted wave level. Fair agreement between the theoretical model and the experimental measurements was observed. The similar structures for these targets provide key insights for assessing the limitations of the theoretical calculations. This study in turn facilitates an improved understanding of the dynamics in the ionization process.
Publisher: Elsevier BV
Date: 03-2018
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8CC07610C
Abstract: A novel continuous flow turbo-thin film device (T 2 FD) is effective in producing biodiesel in high yield from wet microalgae at room temperature.
Publisher: Elsevier BV
Date: 02-2007
Publisher: Elsevier BV
Date: 07-2018
Publisher: American Physical Society (APS)
Date: 14-01-2011
Publisher: AIP
Date: 2004
DOI: 10.1063/1.1843492
Publisher: Elsevier BV
Date: 06-2021
Publisher: AIP Publishing
Date: 28-05-2018
DOI: 10.1063/1.5028298
Abstract: We report absolute experimental integral cross sections (ICSs) for the electron impact excitation of 6 bands (Bands 0-V) of unresolved electronic-states in para-benzoquinone, for incident electron energies between 20 and 40 eV. Absolute vibrational-excitation ICSs, for 3 composite vibrational bands (Bands I-III), are also reported in that same energy range. In addition, ICSs calculated within our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section (TCS) for electron–para-benzoquinone scattering. Where possible, those calculated IAM-SCAR+I ICSs are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, we also present results from our Schwinger multichannel method with pseudopotential (SMCPP) calculations. Here elastic ICSs and ICSs corresponding to the Bands 0–III of unresolved electronic-states are presented, with agreement between the SMCPP electronic-state ICSs and those from our measurements being in good qualitative accord. The energy range of our SMCPP computations is 16–50 eV. Using the binary-encounter-Bethe (BEB) approach, total ionization cross sections for this collision system were computed. Those total ionization cross sections were then added to our SMCPP ICS results, to derive SMCPP/BEB TCSs that are typically in very good accord with those from our IAM-SCAR+I approach.
Publisher: Springer Science and Business Media LLC
Date: 12-2019
Publisher: AIP Publishing
Date: 27-10-2016
DOI: 10.1063/1.4965919
Abstract: Triple differential cross sections (TDCSs) for the electron impact ionization of the unresolved combination of the 4 highest occupied molecular orbitals (4b3g, 5b2u, 1b1g, and 2b3u) of para-benzoquinone are reported. These were obtained in an asymmetric coplanar geometry with the scattered electron being observed at the angles −7.5°, −10.0°, −12.5° and −15.0°. The experimental cross sections are compared to theoretical calculations performed at the molecular 3-body distorted wave level, with a marginal level of agreement between them being found. The character of the ionized orbitals, through calculated momentum profiles, provides some qualitative interpretation for the measured angular distributions of the TDCS.
Publisher: Elsevier BV
Date: 05-2012
Publisher: AIP Publishing
Date: 03-06-2014
DOI: 10.1063/1.4879779
Abstract: Differential and integral cross section measurements, for incident electron energies in the 20–50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.
Publisher: AIP Publishing
Date: 28-12-2017
DOI: 10.1063/1.5010831
Abstract: We report on theoretical elastic and experimental vibrational-excitation differential cross sections (DCSs) for electron scattering from para-benzoquinone (C6H4O2), in the intermediate energy range 15–50 eV. The calculations were conducted with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that also now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at the static-exchange-plus-polarisation (Nopench-SEP) level was used to calculate the scattering litudes using a channel coupling scheme that ranges from 1ch-SE up to the 89ch-SEP level of approximation. We found that in going from the 38ch-SEP to the 89ch-SEP, at all energies considered here, the elastic DCSs did not change significantly in terms of both their shapes and magnitudes. This is a good indication that our SMCPP 89ch-SEP elastic DCSs are converged with respect to the multichannel coupling effect for the investigated intermediate energies. While agreement between our IAM-SCAR+I and SMCPP 89ch-SEP computations improves as the incident electron energy increases from 15 eV, overall the level of accord is only marginal. This is particularly true at middle scattering angles, suggesting that our SCAR and interference corrections are failing somewhat for this molecule below 50 eV. We also report experimental DCS results, using a crossed-beam apparatus, for excitation of some of the unresolved (“hybrid”) vibrational quanta (bands I–III) of para-benzoquinone. Those data were derived from electron energy loss spectra that were measured over a scattered electron angular range of 10°–90° and put on an absolute scale using our elastic SMCPP 89ch-SEP DCS results. The energy resolution of our measurements was ∼80 meV, which is why, at least in part, the observed vibrational features were only partially resolved. To the best of our knowledge, there are no other experimental or theoretical vibrational excitation results against which we might compare the present measurements.
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8CP03297A
Abstract: Total electron scattering cross sections, from para -benzoquinone, for impact energies ranging between 1 to 200 eV, have been obtained by measuring the attenuation of a linear electron beam under magnetic confinement conditions.
Publisher: AIP Publishing
Date: 20-05-2019
DOI: 10.1063/1.5096211
Abstract: We report experimental measurements of the absolute total cross sections (TCSs) for electron scattering from 1-butanol at impact energies in the range 80–400 eV. Those measurements were conducted by considering the attenuation of a collimated electron beam, at a given energy, through a gas cell containing 1-butanol, at a given pressure, and through application of the Beer-Lambert law to derive the required TCS. We also report theoretical results using the Independent-Atom Model with Screening Corrected Additivity Rule and Interference approach. Those results include the TCS, the elastic integral cross section (ICS), the ionization total ICS, and the sum over all excitation process ICSs with agreement at the TCS level between our measured and calculated results being encouraging.
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1SC05829K
Abstract: Micron to submicron size Coriolis and Faraday wave induced high shear topological flow regimes in 45° titled rapidly rotating tubes result in high inter-phase mass transfer of immiscible liquids and spontaneous demixing.
Publisher: AIP Publishing
Date: 16-05-2023
DOI: 10.1063/5.0145933
Abstract: Results from the application of optical potential, relativistic optical potential, relativistic convergent close-coupling, and binary encounter Bethe models to electron scattering from gas-phase cadmium are presented. In particular, integral cross sections for elastic scattering, summed discrete electronic-state excitation, and ionization scattering processes are reported over an extended incident electron-energy range. Total cross sections are constructed by taking their sum. Measurements are presented for elastic scattering and for excitation to the 51P1 state. The theoretical and experimental results are compared to previous calculations and measurements. Recommended electron cross-section datasets are constructed over an incident electron energy range of 0.01–10 000 eV.
Publisher: Springer Science and Business Media LLC
Date: 09-2017
Publisher: AIP Publishing
Date: 08-2017
DOI: 10.1063/1.4996462
Abstract: We present experimental total cross sections for electron scattering from furfural in the energy range from 10 to 1000 eV, as measured using a double electrostatic analyzer gas cell electron transmission experiment. These results are compared to theoretical data for furfural, as well as to experimental and theoretical values for the structurally similar molecules furan and tetrahydrofuran. The measured total cross section is in agreement with the theoretical results obtained by means of the independent-atom model with screening corrected additivity rule including interference method. In the region of higher electron energies, from 500 eV to 10 keV, the total electron scattering cross section is also estimated using a semi-empirical model based on the number of electrons and dipole polarizabilities of the molecular targets. Together with the recently measured differential and integral cross sections, and the furfural energy-loss spectra, the present total cross section data nearly complete the data set that is required for numerical simulation of low-energy electron processes in furfural, covering the range of projectile energies from a few electron volts up to 10 keV.
Publisher: Elsevier BV
Date: 2006
Publisher: Elsevier BV
Date: 10-2021
Publisher: AIP Publishing
Date: 20-11-2017
DOI: 10.1063/1.5004717
Abstract: The drift velocity and first Townsend ionization coefficient of electrons in gaseous tetrahydrofuran are measured over the range of reduced electric fields 4-1000 Td using a pulsed-Townsend technique. The measured drift velocities and Townsend ionization coefficients are subsequently used, in conjunction with a multi-term Boltzmann equation analysis, as a further discriminative assessment on the accuracy and completeness of a recently proposed set of electron-THF vapor cross sections. In addition, the sensitivity of the transport coefficients to uncertainties in the existing cross sections is presented. As a result of that analysis, a refinement of the momentum transfer cross section for electron-THF scattering is presented, along with modifications to the neutral dissociation and dissociative electron attachment cross sections. With these changes to the cross section database, we find relatively good self-consistency between the measured and simulated drift velocities and Townsend coefficients.
Publisher: IOP Publishing
Date: 11-2021
Abstract: We study the transport of electrons and propagation of the negative ionisation fronts in indium vapour. Electron swarm transport properties are calculated using a Monte Carlo simulation technique over a wide range of reduced electric fields E / N (where E is the electric field and N is the gas number density) and indium vapour temperatures in hydrodynamic conditions, and under non-hydrodynamic conditions in an idealised steady-state Townsend (SST) setup. As many indium atoms are in the first ( 5 s 2 5 p ) 2 P 3 / 2 metastable state at vapour temperatures of a few thousand Kelvin, the initial Monte Carlo code was extended and generalized to consider the spatial relaxation and the transport of electrons in an idealised SST experiment, in the presence of thermal motion of the host-gas atoms and superelastic collisions. We observe a significant sensitivity of the spatial relaxation of the electrons on the indium vapour temperature and the initial conditions used to release electrons from the cathode into the space between the electrodes. The calculated electron transport coefficients are used as input for the classical fluid model, to investigate the inception and propagation of negative ionisation fronts in indium vapour at various E / N and vapour temperatures. We calculate the electron density, electric field, and velocity of ionisation fronts as a function of E / N and indium vapour temperature. The presence of indium atoms in the first ( 5 s 2 5 p ) 2 P 3 / 2 metastable state significantly affects the characteristics of the negative ionisation fronts. The transition from an avalanche into a negative ionisation front occurs faster with increasing indium vapour temperature, due to enhanced ionisation and more efficient production of electrons at higher vapour temperatures. For lower values of E / N , the electron density behind the streamer front, where the electric field is screened, does not decay as one might expect for atomic gases, but it could be increased due to the accumulation of low-energy electrons that are capable of initiating ionisation in the streamer interior.
Publisher: American Physical Society (APS)
Date: 12-11-2014
Publisher: AIP Publishing
Date: 27-03-2018
DOI: 10.1063/1.5023494
Abstract: Angle resolved electron energy loss spectra (EELS) for para-benzoquinone (C6H4O2) have been recorded for incident electron energies of 20, 30, and 40 eV. Measured differential cross sections (DCSs) for electronic band features, composed of a combination of energetically unresolved electronic states, are subsequently derived from those EELS. Where possible, the obtained DCSs are compared with those calculated using the Schwinger multichannel method with pseudopotentials. These calculations were performed using a minimum orbital basis single configuration interaction framework at the static exchange plus polarisation level. Here, quite reasonable agreement between the experimental cross sections and the theoretical cross sections for the summation of unresolved states was observed.
Publisher: AIP Publishing
Date: 12-11-2015
DOI: 10.1063/1.4935444
Abstract: The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.
Publisher: AIP Publishing
Date: 12-04-2012
DOI: 10.1063/1.3702629
Abstract: We present theoretical elastic and electronic excitation cross sections and experimental electronic excitation cross sections for electron collisions with pyrimidine. We use the R-matrix method to determine elastic integral and differential cross sections and integral inelastic cross sections for energies up to 15 eV. The experimental inelastic cross sections have been determined in the 15–50 eV impact energy range. Typically, there is quite reasonable agreement between the theoretical and experimental integral inelastic cross sections. Calculated elastic cross sections agree very well with prior results.
Publisher: Springer Science and Business Media LLC
Date: 05-2020
Publisher: AIP Publishing
Date: 30-01-2020
DOI: 10.1063/1.5135573
Abstract: We report results from the application of our optical potential and relativistic optical potential methods to electron–zinc scattering. The energy range of this study was 0.01–5000 eV, with original results for the summed discrete electronic-state integral excitation cross sections and total ionization cross sections being presented here. When combined with our earlier elastic scattering data [Marinković et al., Phys. Rev. A 99, 062702 (2019)], and the quite limited experimental and theoretical results for those processes from other groups, we critically assemble a recommended integral cross section database for electron–zinc scattering. Electron transport coefficients are subsequently calculated for reduced electric fields ranging from 0.1 to 1000 Td, using a multiterm solution of Boltzmann’s equation. Some differences with corresponding results from the earlier study of White et al. [J. Phys. D: Appl. Phys. 37, 3185 (2004)] were noted, indicating in part the necessity of having accurate and complete cross section data, over a wide energy regime, when undertaking such transport simulations.
Publisher: Elsevier BV
Date: 06-2016
Publisher: AIP Publishing
Date: 21-11-2017
DOI: 10.1063/1.5008621
Abstract: Absolute total cross section (TCS) measurements for electron scattering from 1-propanol molecules are reported for impact energies from 40 to 500 eV. These measurements were obtained using a new apparatus developed at Juiz de Fora Federal University—Brazil, which is based on the measurement of the attenuation of a collimated electron beam through a gas cell containing the molecules to be studied at a given pressure. Besides these experimental measurements, we have also calculated TCS using the Independent-Atom Model with Screening Corrected Additivity Rule and Interference (IAM-SCAR+I) approach with the level of agreement between them being typically found to be very good.
Publisher: American Chemical Society (ACS)
Date: 28-04-2014
DOI: 10.1021/JP501634W
Abstract: The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.
Publisher: AIP Publishing
Date: 10-03-2015
DOI: 10.1063/1.4913825
Abstract: We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C6H5OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C6H5OH. The measurements were carried out at energies in the range 15–40 eV, and for scattered-electron angles between 10∘ and 90∘. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.
Publisher: AIP Publishing
Date: 10-03-2015
DOI: 10.1063/1.4913824
Abstract: We report theoretical and experimental total cross sections for electron scattering by phenol (C6H5OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the Nopen-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering litudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].
Publisher: Elsevier BV
Date: 02-2019
DOI: 10.1016/J.BIORTECH.2018.11.015
Abstract: Direct biodiesel production from wet fungal biomass may significantly reduce production costs, but there is a lack of fast and cost-effective processing technology. A novel thin film continuous flow process has been applied to study the effects of its operational parameters on fatty acid (FA) extraction and FA to fatty acid methyl ester (FAME) conversion efficiencies. Single factor experiments evaluated the effects of catalyst concentration and water content of biomass, while factorial experimental designs determined the interactions between catalyst concentration and biomass to methanol ratio, flow rate, and rotational speed. Direct transesterification (DT) of wet Mucor plumbeus biomass at ambient temperature and pressure achieved a FA to FAME conversion efficiency of >90% using 3 wt/v % NaOH concentration, if the water content was ≤50% (w/w). In comparison to existing DT methods, this continuous flow processing technology has an estimated 90-94% reduction in energy consumption, showing promise for up-scaling.
Publisher: AIP Publishing
Date: 06-2015
DOI: 10.1063/1.4921810
Abstract: Water is often used as the medium for characterizing the effects of radiation on living tissue. However, in this study, charged-particle track simulations are employed to quantify the induced physicochemical and potential biological implications when a primary ionising particle with energy 10 keV strikes a medium made up entirely of water or pyrimidine. Note that pyrimidine was chosen as the DNA/RNA bases cytosine, thymine, and uracil can be considered pyrimidine derivatives. This study aims to assess the influence of the choice of medium on the charged-particle transport, and identify how appropriate it is to use water as the default medium to describe the effects of ionising radiation on living tissue. Based on the respective electron interaction cross sections, we provide a model, which allows the study of radiation effects not only in terms of energy deposition (absorbed dose and stopping power) but also in terms of the number of induced molecular processes. Results of these parameters for water and pyrimidine are presented and compared.
Publisher: Springer Science and Business Media LLC
Date: 03-2016
Publisher: IAIN Samarinda
Date: 19-05-2017
Abstract: The aim of this paper is to explore the challenges to, and benefits of, fostering of critical thinking (CT) in the Saudi EFL (English as a foreign language) context. In the next section, the concept of CT will be clarified. In the following two sections, possible challenges or barriers to CT, whether religious or pedagogical, in the Saudi context are analyzed and refuted. After discussing the religious and the educational background of this issue, practices for promoting CT inside EFL classrooms are described. Finally, the benefits of incorporating CT strategies into language learning are outlined.
Publisher: AIP Publishing
Date: 28-03-2016
DOI: 10.1063/1.4944615
Abstract: We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20–40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6–50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.
Publisher: AIP Publishing
Date: 28-03-2016
DOI: 10.1063/1.4944616
Abstract: We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (C5H4O2). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at either the static-exchange (Nopen ch-SE) or the static-exchange-plus-polarisation (Nopen ch-SEP) approximation was employed to calculate the scattering litudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections.
Publisher: IOP Publishing
Date: 04-12-2013
Publisher: MDPI AG
Date: 22-09-2020
DOI: 10.3390/IJMS21186947
Abstract: Electron scattering cross sections for pyridine in the energy range 0–100 eV, which we previously measured or calculated, have been critically compiled and complemented here with new measurements of electron energy loss spectra and double differential ionization cross sections. Experimental techniques employed in this study include a linear transmission apparatus and a reaction microscope system. To fulfill the transport model requirements, theoretical data have been recalculated within our independent atom model with screening corrected additivity rule and interference effects (IAM-SCAR) method for energies above 10 eV. In addition, results from the R-matrix and Schwinger multichannel with pseudopotential methods, for energies below 15 eV and 20 eV, respectively, are presented here. The reliability of this complete data set has been evaluated by comparing the simulated energy distribution of electrons transmitted through pyridine, with that observed in an electron-gas transmission experiment under magnetic confinement conditions. In addition, our representation of the angular distribution of the inelastically scattered electrons is discussed on the basis of the present double differential cross section experimental results.
Publisher: AIP Publishing
Date: 25-03-2015
DOI: 10.1063/1.4915888
Abstract: We report differential cross sections (DCSs) for electron-impact vibrational-excitation of tetrahydrofuran, at intermediate incident electron energies (15-50 eV) and over the 10°-90° scattered electron angular range. These measurements extend the available DCS data for vibrational excitation for this species, which have previously been obtained at lower incident electron energies (≤20 eV). Where possible, our data are compared to the earlier measurements in the overlapping energy ranges. Here, quite good agreement was generally observed where the measurements overlapped.
Publisher: AIP Publishing
Date: 25-03-2015
DOI: 10.1063/1.4915889
Abstract: In this paper, we report newly derived integral cross sections (ICSs) for electron impact vibrational excitation of tetrahydrofuran (THF) at intermediate impact energies. These cross sections extend the currently available data from 20 to 50 eV. Further, they indicate that the previously recommended THF ICS set [Garland et al., Phys. Rev. A 88, 062712 (2013)] underestimated the strength of the electron-impact vibrational excitation processes. Thus, that recommended vibrational cross section set is revised to address those deficiencies. Electron swarm transport properties were calculated with the amended vibrational cross section set, to quantify the role of electron-driven vibrational excitation in describing the macroscopic swarm phenomena. Here, significant differences of up to 17% in the transport coefficients were observed between the calculations performed using the original and revised cross section sets for vibrational excitation.
Publisher: IOP Publishing
Date: 15-06-2011
Publisher: AIP Publishing
Date: 15-07-2016
DOI: 10.1063/1.4955334
Abstract: We present the experimental high-resolution vacuum ultraviolet (VUV) photoabsorption spectra of phenol covering for the first time the full 4.3–10.8 eV energy-range, with absolute cross sections determined. Theoretical calculations on the vertical excitation energies and oscillator strengths were performed using time-dependent density functional theory and the equation-of-motion coupled cluster method restricted to single and double excitations level. These have been used in the assignment of valence and Rydberg transitions of the phenol molecule. The VUV spectrum reveals several new features not previously reported in the literature, with particular reference to the 6.401 eV transition, which is here assigned to the 3sσ/σ∗(OH)←3π(3a″) transition. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of phenol in the earth’s atmosphere (0–50 km).
Publisher: Springer Science and Business Media LLC
Date: 08-2021
Publisher: Springer Science and Business Media LLC
Date: 12-2021
DOI: 10.1140/EPJD/S10053-021-00300-7
Abstract: A self-consistent data set, with all the necessary inputs for Monte Carlo simulations of electron transport through gaseous tetrahydrofuran (THF) in the energy range 1–100 eV, has been critically compiled in this study. Accurate measurements of total electron scattering cross sections (TCSs) from THF have been obtained, and considered as reference values to validate the self-consistency of the proposed data set. Monte Carlo simulations of the magnetically confined electron transport through a gas cell containing THF for different beam energies (3, 10 and 70 eV) and pressures (2.5 and 5.0 mTorr) have also been performed by using a novel code developed in Madrid. In order to probe the accuracy of the proposed data set, the simulated results have been compared with the corresponding experimental data, the latter obtained with the same experimental configuration where the TCSs have been measured.
Publisher: American Physical Society (APS)
Date: 27-02-2013
Publisher: American Physical Society (APS)
Date: 18-12-2012
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CC04032B
Abstract: A vortex fluid device (VFD) with non-thermal plasma liquid processing within dynamic thin films has been developed.
Publisher: American Physical Society (APS)
Date: 08-04-2011
Publisher: Elsevier BV
Date: 05-2006
DOI: 10.1016/J.BPC.2005.12.006
Abstract: Electronic structural signatures of the guanine-7H and guanine-9H tautomers have been investigated on an orbital by orbital basis using dual space analysis. A combination of density functional theory (B3LYP/TZVP), the statistical average of model orbital potentials (SAOP/TZ2P) method and outer valence Green's function theory (OVGF/TZVP) has been used to generate optimal tautomer geometries and accurate ionization energy spectra for the guanine tautomer pair. The present work found that the non-planar form for both of the guanine keto pair possesses lower energies than their corresponding planar counterparts, and that the canonical form of the guanine-7H tautomer has slightly lower total energy than guanine-9H. This latter result is in agreement with previous experimental and theoretical findings. In the planar guanine pair the geometric parameters and anisotropic molecular properties are compared, focusing on changes caused by the mobile proton transfer. It is demonstrated that the mobile proton only causes limited disturbance to isotropic properties, such as geometry and the energetics, of the guanine keto tautomer pair. The exception to this general statement is for related local changes such as the N((7))-C((8)) and C((8))-N((9)) bond length resonance between the single and double bonds, reflecting the nitrogen atom being bonded with the mobile proton in the tautomers. The mobile proton distorts the electron distribution of the tautomers, which leads to significant changes in the molecular anisotropic properties. The dipole moment of guanine-7H is altered by about a factor of three, from 2.23 to 7.05 D (guanine-9H), and the molecular electrostatic potentials also reflect significant electron charge distortion. The outer valence orbital momentum distributions, which were obtained using the plane wave impulse approximation (PWIA), have demonstrated quantitatively that the outer valence orbitals of the tautomer pair can be ided into three groups. That is orbitals 1a''-7a'' and 18a', which do not have visible alternations in the tautomeric process (which consist of either pi orbitals or are close to the inner valence shell) a second group comprising orbitals 19a'-22a', 25a', 26a', 28a', 29a' and 31a', which show small perturbations as a result of the mobile hydrogen locations and group three, orbitals 23a', 24a', 27a', 30a' and 32a', which demonstrate significant changes due to the mobile proton transfer and are therefore considered as signature orbitals of the G-7H/G-9H keto tautomeric process.
Publisher: MDPI AG
Date: 20-03-2022
DOI: 10.3390/IJMS23063354
Abstract: The extraction of electron–liquid phase cross-sections (surface and bulk) is proposed through the measurement of (differential) energy loss spectra for electrons scattered from a liquid micro-jet. The signature physical elements of the scattering processes on the energy loss spectra are highlighted using a Monte Carlo simulation technique, originally developed for simulating electron transport in liquids. Machine learning techniques are applied to the simulated electron energy loss spectra, to invert the data and extract the cross-sections. The extraction of the elastic cross-section for neon was determined within 9% accuracy over the energy range 1–100 eV. The extension toward the simultaneous determination of elastic and ionisation cross-sections resulted in a decrease in accuracy, now to within 18% accuracy for elastic scattering and 1% for ionisation. Additional methods are explored to enhance the accuracy of the simultaneous extraction of liquid phase cross-sections.
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1NA00195G
Abstract: A rapidly rotating tube in the vortex fluidic device imparts submicron topological mass transport regimes, as moulded through crystallisation, polymerisation, and ‘molecular drilling’.
Publisher: AIP Publishing
Date: 04-09-2015
DOI: 10.1063/1.4929907
Abstract: We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energy condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013) Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.
Publisher: AIP Publishing
Date: 08-02-2019
DOI: 10.1063/1.5089505
Abstract: The absolute photoabsorption cross sections for thiophene in the 5.0–10.7 eV range were measured using synchrotron radiation. New theoretical calculations performed at the time-dependent density functional theory level were used to qualitatively interpret the recorded photoabsorption spectrum. The calculations facilitated a re-analysis of the observed vibronic and Rydberg structures in the photoabsorption spectrum. Here a number of features have been re-assigned, while a number of other features have been assigned for the first time. This represents the most comprehensive and self-consistent assignment of the thiophene high-resolution photoabsorption spectrum to date.
Publisher: AIP Publishing
Date: 26-09-2019
DOI: 10.1063/1.5123526
Abstract: We report an experimental and theoretical investigation into the dynamics of electron-impact ionization of R-carvone. Experimental triple differential cross sections are obtained in asymmetric coplanar kinematic conditions for the ionization of the unresolved combination of the three outermost molecular orbitals (41a-39a) of R-carvone. These cross sections are compared with theoretical cross sections calculated within a molecular 3-body distorted wave (M3DW) framework employing either a proper orientation average or orbital average to account for the random orientation of the molecule probed in the experiment. Here, we observe that the overall scattering behavior observed in the experiment is fairly well reproduced within the M3DW framework when implementing the proper average over orientations. The character of the ionized orbitals also provides some qualitative explanation for the observed scattering behavior. This represents substantial progress when trying to describe the scattering dynamics observed for larger molecules under intermediate-impact energy and asymmetric energy sharing scattering conditions.
Publisher: AIP Publishing
Date: 08-12-2015
DOI: 10.1063/1.4936631
Abstract: We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.
Publisher: AIP Publishing
Date: 24-09-2014
DOI: 10.1063/1.4896072
Abstract: We have measured (e,2e) triple differential cross sections (TDCS) for the electron-impact ionisation of phenol with coplanar asymmetrical kinematics for an incident electron energy of 250 eV. Experimental measurements of the angular distribution of the slow outgoing electrons at 20 eV are obtained when the incident electron scatters through angles of −5°, −10°, and −15°, respectively. The TDCS data are compared with calculations performed within the molecular 3-body distorted wave model. In this case, a mixed level of agreement, that was dependent on the kinematical condition being probed, was observed between the theoretical and experimental results in the binary peak region. The experimental intensity of the recoil features under all kinematical conditions was relatively small, but was still largely underestimated by the theoretical calculations.
Publisher: Springer Science and Business Media LLC
Date: 11-2022
Publisher: AIP Publishing LLC
Date: 2014
DOI: 10.1063/1.4866925
Start Date: 03-2012
End Date: 03-2015
Amount: $375,000.00
Funder: Australian Research Council
View Funded ActivityStart Date: 03-2022
End Date: 03-2026
Amount: $722,820.00
Funder: Australian Research Council
View Funded ActivityStart Date: 2023
End Date: 12-2023
Amount: $2,206,421.00
Funder: Australian Research Council
View Funded ActivityStart Date: 07-2023
End Date: 06-2026
Amount: $360,000.00
Funder: Australian Research Council
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