https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4841 Wed 11 Apr 2018 14:05:14 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7831 Wed 11 Apr 2018 13:53:53 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:803 Wed 11 Apr 2018 13:53:12 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7945 Wed 11 Apr 2018 13:08:39 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3337 Wed 11 Apr 2018 13:01:56 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4842 Wed 11 Apr 2018 11:44:15 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:15488 Wed 11 Apr 2018 10:03:41 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8239 Wed 11 Apr 2018 09:46:23 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:4414 Wed 11 Apr 2018 09:25:06 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46009 Wed 10 Apr 2024 15:33:13 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:36653 2 from the CVD feedstock, the formation and polymerization of B-N chain structures, and the repeated cleavage of homoelemental B-B/N-N bonds by the catalyst surface. Defect-free BNNT cap structures then form perpendicular to the catalyst surface via direct fusion of adjacent BN networks. This BNNT network fusion mechanism is a marked deviation from the established mechanism for carbon nanotube nucleation during CVD and potentially explains why CVD-synthesized BNNTs are frequently observed having sharper tips and wider diameters compared to CVD-synthesized carbon nanotubes.]]> Wed 02 Sep 2020 13:49:19 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:24576 Tue 28 May 2019 16:04:42 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50426 Tue 25 Jul 2023 18:47:32 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48571 0. On the other hand, for the total and Faber-Ziman partial structure factors, good agreement is observed only for q values outside the limit q->0. In addition, a similarity between the shapes of the thermodynamic factor composition dependence and the shape of the liquidus lines in both Ni-Al and Cu-Ag liquid alloys is noted. We highlight the significance of the presented computational and experimental study for developing and testing various models and frameworks.]]> Tue 21 Mar 2023 16:12:47 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48558 Tue 21 Mar 2023 15:38:03 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43161 Tue 13 Sep 2022 15:35:26 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34939 a- and c-directions. The raw data for the heat current autocorrelation function is analysed to determine the structure of the lattice thermal conductivity. It is revealed that the lattice thermal conductivity of the TiO₂ polymorphs can be decomposed into three contributions due to the acoustic short-range and long-range phonon and optical phonon modes. These three contributions can be presented in the form of simple kinetic formulae consisting of the products of the heat capacity, the square of the average phonon velocity and the average relaxation time of the acoustic short- and long-range phonon and optical phonon modes. In particular, it is shown that the average phonon velocities of the acoustic short- and long-range phonon and optical phonon modes are approximately equal to each other and can be expressed through the second-order fluctuations of the heat current vector. The effects of different simulation cell sizes at different temperatures on the lattice thermal conductivity are also investigated. Finally, the results from this work are compared with the experimental data and good agreement is found.]]> Tue 13 Apr 2021 09:30:53 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52101 Tue 07 May 2024 08:39:03 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30662 Tue 01 Oct 2019 13:35:39 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:39964 Thu 30 Jun 2022 16:35:31 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52130 Thu 28 Sep 2023 15:10:57 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:409 Thu 25 Jul 2013 09:09:51 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41016 Thu 21 Jul 2022 12:01:23 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:52649 Thu 19 Oct 2023 15:19:57 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:38690 Thu 16 Nov 2023 11:42:26 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37742 Thu 08 Apr 2021 14:32:41 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:34940 NPT, NVT and NVE ensembles in the a- and c- directions. It is revealed that the lattice thermal conductivity can be decomposed into three contributions due to the optical, acoustic short- and long-range phonon modes. Finally, results from this study can be compared with previous related dielectric materials and experimental studies, with good agreement.]]> Thu 03 Oct 2019 14:11:00 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46801 Thu 01 Dec 2022 10:47:51 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:7096 Sat 24 Mar 2018 10:46:25 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:8232 Sat 24 Mar 2018 08:40:38 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10230 Sat 24 Mar 2018 08:11:27 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10232 Sat 24 Mar 2018 08:11:25 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:10233 Sat 24 Mar 2018 08:11:25 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:11480 Sat 24 Mar 2018 08:10:24 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:21427 Sat 24 Mar 2018 08:05:48 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18160 Sat 24 Mar 2018 08:04:38 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:17765 Sat 24 Mar 2018 07:57:29 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19838 Sat 24 Mar 2018 07:57:04 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19825 Sat 24 Mar 2018 07:56:55 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19885 Sat 24 Mar 2018 07:56:54 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18823 Sat 24 Mar 2018 07:51:08 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:18556 Sat 24 Mar 2018 07:50:15 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26345 Sat 24 Mar 2018 07:35:51 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:25820 Sat 24 Mar 2018 07:34:42 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:28686 T⁻¹, following an exponent close to -1.4 in agreement with previous calculations on the Ar model. Phonon thermal conductivity of Cu is found to be about one order of magnitude higher than Ar. The phonon contribution to the total thermal conductivity of Cu can be estimated to be about 0.5% at 1300 K and about 10% at 90 K.]]> Sat 24 Mar 2018 07:30:13 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:26706 Sat 24 Mar 2018 07:26:20 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:30178 50Al₅₀ melt with the embedded-atom method potential developed in [G.P. Purja Pun, Y. Mishin, Phil. Mag., 2009, 89, 3245]. The principal objective of the work is to quantitatively characterise and analyse thermotransport in the system, i.e. diffusion driven by a temperature gradient. In addition, direct phenomenological coefficients for mass and thermal transport are also evaluated and analysed in the process. Furthermore, the results obtained are compared with previously published data for a different model of Ni₅₀Al₅₀ melt with an alternative embedded-atom method potential for the alloy as well as with experiment where possible. It is found that both potentials are able to consistently predict both direct transport coefficients over a wide temperature range. However, these two potentials are found to be inconsistent in characterising the cross-coupled heat and mass transport, predicting even different directions (sign) of the heat of thermotransport. The origin of this difference is discussed in the paper in detail.]]> Sat 24 Mar 2018 07:26:15 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27066 Sat 24 Mar 2018 07:25:19 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:27721 Sat 24 Mar 2018 07:24:37 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3463 Sat 24 Mar 2018 07:20:32 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:3389 Sat 24 Mar 2018 07:18:56 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:50639 Mon 31 Jul 2023 16:27:54 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:54029 Mon 29 Jan 2024 13:34:38 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:43439 Mon 19 Sep 2022 13:06:45 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19863 Mon 12 Aug 2019 14:17:31 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:40417 Mon 11 Jul 2022 14:44:49 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:41065 50 values of 0.098, 0.97, 0.13 and 0.21 μM, respectively). Indeed, 6 is 55 times more potent in MDA-MB-468 cells than normal MCF10A breast cells (GI₅₀ of 0.098 vs 5.4 μM) and more than 130 times more potent than in cell lines derived from pancreas, brain and prostate (GI₅₀ of 0.098 vs 10–13 μM). Molecular docking poses of 5 and 6 together with analogue synthesis and phenotypic screening show the importance of the naphthalene moiety, and an ortho-disposed substituent on the N-phenyl moiety for biological activity.]]> Mon 08 Aug 2022 15:04:26 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:45841 21.5Al_78.5 melt (only qualitative result is available so far).]]> Mon 07 Nov 2022 14:03:09 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:47755 Fri 27 Jan 2023 10:17:51 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:42615 <_∼ cNi ^<_∼ 0.5 both single-particle and collective diffusion dynamics slow down homogeneously upon undercooling of Ni–Zr melts. Furthermore, it is inferred that such homogeneous dynamical slowdown is related to the enhanced stability of undercooled melt against crystallization. As a consequence, Ni–Zr alloys within this composition range are identified as viable glass formers.]]> Fri 26 Aug 2022 15:47:33 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:46536 2, CH₄ and N₂ gases in a PSF-PEG-silica mixed matrix membrane. In the MD simulations, the temperature and silica content loading varied from 25–45 °C and 0–20 wt%, respectively. In the DOE study, the range for the temperature and silica content loading variation was kept the same as considered in the MD simulations. The experimental pressure in the DOE was 0–10 bar. The experimental and simulation results were in good agreement and showed that the three most significant factors on the membrane performance from highest to lowest were silica particle loading, temperature and pressure, respectively.]]> Fri 25 Nov 2022 10:37:22 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:51718 Fri 15 Sep 2023 17:54:41 AEST ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:37073 b:6,5-b′]dithiophene (TPA-NADT-TPA), 4,4′-(anthracene-2,6-diyl)bis(N,N-bis(4-methoxyphenyl)aniline) (TPA-ANR-TPA) and N²,N²,N⁶,N⁶-tetrakis(4-methoxyphenyl)anthracene-2,6-diamine (DPA-ANR-DPA), are designed and synthesized for use in organic light-emitting diodes (OLEDs) and perovskite solar cells (PSCs). In OLEDs, devices based on TPA-NADT-TPA, TPA-ANR-TPA and DPA-ANR-DPA showed pure blue, blue green, and green emission, respectively. Also, the maximum brightness of the devices with a turn-on voltage of 3.8 V reached 8682 cd m⁻² for TPA-NADT-TPA, 11 180 cd m⁻² for TPA-ANR-TPA, and 18 600 cd m⁻² for DPA-ANR-DPA. These new materials are also employed as hole transporting materials (HTMs) in inverted PSCs, where they were used without additives. The inverted devices based on these HTMs achieved an overall efficiency of 10.27% for TPA-NADT-TPA, 7.54% for TPA-ANR-TPA, and 6.05% for DPA-ANR-DPA under identical conditions (AM 1.5G and 100 mW cm⁻²). While the PSCs with TPA-NADT-TPA as the HTM achieved the highest efficiency, the DPA-ANR-DPA-based OLED devices showed the brightest emission and efficiency. Based on the obtained promising performance, it is clear that this molecular design presents a new research strategy to develop materials that can be used in multiple types of devices.]]> Fri 14 Aug 2020 13:34:14 AEST ]]>