Molecular dynamics investigation on shearing between osteopontin and hydroxyapatite in biological materials

Bone, a hard biological material, possesses a combination of high stiffness and toughness, even though the main basic building blocks of bone are simply mineral platelets and protein molecules. Bone has a very complex microstructure with at least seven hierachical levels. This unique material characteristic attracts great attention, but the deformation mechanisms in bone have not been well understood. Simulation at nano-length scale such as molecular dynamics (MD) is proven to be a powerful tool to investigate bone nanomechanics for developing new artificial biological materials. This study focuses on the ultra large and thin layer of extrafibrillar protein matrix (thickness = ~ 1 nm) located between mineralized collagen fibrils (MCF). Non-collagenous proteins such as osteopontin (OPN) can be found in this protein matrix, while MCF consists mainly of hydroxyapatite (HA) nanoplatelets (thickness = 1.5 – 4.5 nm). By using molecular dynamics method, an OPN peptide was pulled between two HA mineral platelets with water in presence. Periodic boundary condition (PBC) was applied. The results indicate that the mechanical response of OPN peptide greatly depends on the attractive electrostatics interaction between the acidic residues in OPN peptide and HA mineral surfaces. These bonds restrict the movement of OPN peptide, leading to a high energy dissipation under shear loading.

Measurement of the first neutron diffraction peak of D2O flowing in a 2 mm diameter aluminium tube as a function of temperature

A pilot experiment was performed using the WOMBAT powder diffraction instrument at ANSTO in which the first neutron diffraction peak (Q0) was measured for D2O flowing in a 2 mm internal diameter aluminium tube. Measurements of Q0 were made at -9, 4.3, 6.9, 12, 18.2 and 21.5 °C. The D2O was circulated using a siphon with water in the lower reservoir returned to the upper reservoir using a small pump. This enabled stable flow to be maintained for several hours. For example, if the pump flow increased slightly, the upper reservoir level rose, increasing the siphon flow until it matched the return flow. A neutron wavelength of 2.4 Å was used and data integrated over 60 minutes for each temperature. A jet of nitrogen from a liquid N2 Dewar was directed over the aluminium tube to vary water temperature. After collection of the data, the d spacing of the aluminium peaks was used to calculate the temperature of the aluminium within the neutron beam and therefore was considered to be an accurate measure of water temperature within the beam. Sigmaplot version 12.3 was used to fit a Weibull five parameter peak fit to the first neutron diffraction peak. The values of Q0 obtained in this experiment showed an increase with temperature consistent with data in the literature [1] but were consistently higher than published values for bulk D20. For example at 21.5 °C we obtained a value of 2.008 Å-1 for Q0 compared to a literature value of 1.988 Å-1 for bulk D2O at 20 °C, a difference of 1%. Further experiments are required to see if this difference is real or artifactual.

Exploring a biomimicry based approach and key barriers to evolving water infrastructure systems

Access to clean water is essential for human life and a critical issue facing much of modern society, especially as a result of the 21st Century triad of challenges – population growth, resource scarcity and pollution – which contribute to the rising complexity of providing adequate access to this essential resource for large parts of society. As such, there is now an increasing need for innovative solutions to source, treat and distribute water to cities across the globe. This position paper explores biomimicry – emulating natural form, function, process and systems – as an alternative and sustainable design approach to traditional water infrastructure systems. The key barriers to innovations such as biomimicry are summarised, indicating that regulatory and economic grounds are some of the major hindrances to integrating alternative design approaches in the water sector in developed countries. This paper examines some of the benefits of moving past these barriers to develop sustainable, efficient and resilient solutions that provide adequate access to water in the face of contemporary challenges.

Pilot plant studies of ion exchange for desalination of coal seam gas produced water

This paper reports a study of ion exchange (IX) as an alternative CSG water treatment to the widely used reverse osmosis (RO) desalination process. An IX pilot plant facility has been constructed and operated using both synthetic and real CSG water samples. Application of appropriate synthetic resin technology has proved the effectiveness of IX processes.

A comparison of three models for mine water management

Water management is vital for mine sites both for production and sustainability related issues. Effective water management is a complex task since the role of water on mine sites is multifaceted. Computers models are tools that represent mine site water interaction and can be used by mine sites to inform or evaluate their water management strategies. There exist several types of models that can be used to represent mine site water interactions. This paper presents three such models: an operational model, an aggregated systems model and a generic systems model. For each model the paper provides a description and example followed by an analysis of its advantages and disadvantages. The paper hypotheses that since no model is optimal for all situations, each model should be applied in situations where it is most appropriate based upon the scale of water interactions being investigated, either unit (operation), inter-site (aggregated systems) or intra-site (generic systems).

Security analysis of the non-aggressive challenge response of the DNP3 Protocol using a CPN Model

Distributed Network Protocol Version 3 (DNP3) is the de-facto communication protocol for power grids. Standard-based interoperability among devices has made the protocol useful to other infrastructures such as water, sewage, oil and gas. DNP3 is designed to facilitate interaction between master stations and outstations. In this paper, we apply a formal modelling methodology called Coloured Petri Nets (CPN) to create an executable model representation of DNP3 protocol. The model facilitates the analysis of the protocol to ensure that the protocol will behave as expected. Also, we illustrate how to verify and validate the behaviour of the protocol, using the CPN model and the corresponding state space tool to determine if there are insecure states. With this approach, we were able to identify a Denial of Service (DoS) attack against the DNP3 protocol.

A robust methodological approach for mine site water accounting

Over the past decade, the mining industry has come to recognise the importance of water both to itself and to others. Water accounting is a formalisation of this importance that quantifies and communicates how water is used by individual sites and the industry as a whole. While there are a number of different accounting frameworks that could be used within the industry, the Minerals Council of Australia’s (MCA) Water Accounting Framework (WAF) is an industry-led approach that provides a consistent representation of mine site water interactions regardless of their operational, social or environmental context that allows for valid comparisons between sites and companies. The WAF contains definitions of offsite water sources and destinations and onsite water use, a methodology for applying the definitions and a set of metrics to measure site performance. The WAF is comprised of two models: the Input-Output Model, which represents the interactions between sites and their surrounding community and the Operational Model, which represents onsite water interactions. Members of the MCA have recently adopted the WAF’s Input-Output Model to report on their external water interactions in their Australian operations with some adopting it on a global basis. To support this adoption, there is a need for companies to better understand how to implement the WAF in their own operations. Developing a water account is non-trivial, particularly for sites unfamiliar with the WAF or for sites with the need to represent unusual features. This work describes how to build a water account for a given site using the Input-Output Model with an emphasis on how to represent challenging situations.

Alignment and differences between the Australian Water Accounting Standard and the Water Accounting Framework for the Minerals Industry

In 2012, the Bureau of Meteorology under the banner of the Water Accounting Standards Board released the Australian Water Accounting Standard 1 (AWAS 1). This standard has been in development since 2007 with key milestones being the release of the Preliminary Australian Water Accounting Standard in 2009, and the exposure draft of the Australian Water Accounting Standard in 2010. Throughout this period, the Minerals Council of Australia’s Water Accounting Framework has developed concurrently with the Australian standards and the standards have informed elements of the framework. However, the framework is not identical to the standard as the objectives between the two are different. The objective of the Water Accounting Framework is to create consistency in water reporting of the minerals industry and to assist companies reporting to corporate sustainability initiatives. The objective of AWAS 1 is to provide information to water management bodies to facilitate decisions about the allocation of water resources. Companies are to report on an annual basis, not only physical flows of water but contractual requirements to supply and obtain water, regardless of whether the transaction has been fulfilled in the reporting period. In contrast, the Water Accounting Framework only reports on flows that have physically happened. The paper will provide summary information on aspects of AWAS 1 that are most relevant to the minerals industry, show the alignment and differences between AWAS 1 and the Water Accounting Framework and explain how to obtain the information for the AWAS 1 reporting statements.

Improving the accuracy of mine site water balances through improved estimation of runoff volumes

A mine site water balance is important for communicating information to interested stakeholders, for reporting on water performance, and for anticipating and mitigating water-related risks through water use/demand forecasting. Gaining accuracy over the water balance is therefore crucial for sites to achieve best practice water management and to maintain their social license to operate. For sites that are located in high rainfall environments the water received to storage dams through runoff can represent a large proportion of the overall inputs to site; inaccuracies in these flows can therefore lead to inaccuracies in the overall site water balance. Hydrological models that estimate runoff flows are often incorporated into simulation models used for water use/demand forecasting. The Australian Water Balance Model (AWBM) is one example that has been widely applied in the Australian context. However, the calibration of AWBM in a mining context can be challenging. Through a detailed case study, we outline an approach that was used to calibrate and validate AWBM at a mine site. Commencing with a dataset of monitored dam levels, a mass balance approach was used to generate an observed runoff sequence. By incorporating a portion of this observed dataset into the calibration routine, we achieved a closer fit between the observed vs. simulated dataset compared with the base case. We conclude by highlighting opportunities for future research to improve the calibration fit through improving the quality of the input dataset. This will ultimately lead to better models for runoff prediction and thereby improve the accuracy of mine site water balances.

Regional trade-offs between mine water and energy use : a water treatment case study

The mining industry faces concurrent pressures of reducing water use, energy consumption and greenhouse gas (GHG) emissions in coming years. However, the interactions between water and energy use, as well as GHG e missions have largely been neglected in modelling studies to date. In addition, investigations tend to focus on the unit operation scale, with little consideration of whole-of-site or regional scale effects. This paper presents an application of a hierarchical systems model (HSM) developed to represent water, energy and GHG emissions fluxes at scales ranging from the unit operation, to the site level, to the regional level. The model allows for the linkages between water use, energy use and GHG emissions to be examined in a fl exible and intuitive way, so that mine sites can predict energy and emissions impacts of water use reduction schemes and vice versa. This paper examines whether this approach can also be applied to the regional scale with multiple mine sites. The model is used to conduct a case study of several coal mines in the Bowen Basin, Australia, to compare the utility of centralised and decentralised mine water treatment schemes. The case study takes into account geographical factors (such as water pumping distances and elevations), economic factors (such as capital and operating cost curves for desalination treatment plants) and regional factors (such as regionally varying climates and associated variance in mine water volumes and quality). The case study results indicate that treatment of saline mine water incurs a trade-off between water and energy use in all cases. However, significant cost differences between centralised and decentralised schemes can be observed in a simple economic analysis. Further research will examine the possibility for deriving model up-scaling algorithms to reduce computational requirements.

Water reporting using the water accounting framework

Water reporting is becoming increasingly common amongst minerals companies. The Minerals Council of Australia’s (MCA) Water Accounting Framework (WAF), co-developed by the Centre for Water in the Minerals Industry (CWiMI), provides a standard set of terms for water reporting. The WAF was established due to the need of the minerals industry to report on its water management consistently, rather than report using company-specific terms which can cause confusion and makes company comparisons impossible. The WAF consists of two models: The Input-Output Model, which represents interactions between a site and its surrounding community and environment, and the Operational Model, which represents the interactions within a site.

Effect of Oil Price on Emissions Trading Market: VAR Analysis

In this study, we investigated the relationship of European Union carbon dioxide CO2 allowances EUAs prices and oil prices by employing a VAR analysis, Granger causality test and impulse response function. If oil price continues increasing, companies will decrease dependency on fossil fuels because of an increase in energy costs. Therefore, the price of EUAs may be affected by variations in oil prices if the greenhouse gases discharged by the consumption of alternative energy are less than that of fossil fuels. There are no previous studies that investigated these relationships. In this study, we analyzed eight types of EUAs EUA05 to EUA12 with a time series daily data set during 2005-2007 collected from a European Climate Exchange time series data set. Differentiations in these eight types were redemption period. We used the New York Mercantile Exchange light sweet crude price as an oil price. From our examination, we found that only the EUA06 and EUA07 types of EUAs Granger-cause oil prices and vice versa and other six types of EUAs do not Granger-cause oil price. These results imply that the earlier redemption period types of EUAs are more sensitive to oil price. In employing the impulse response function, the results showed that a shock to oil price has a slightly positive effect on all types of EUAs for a very short period. On the other hand, we found that a shock to price of EUA has a slightly negative effect on oil price following a positive effect in only EUA06 and EUA07 types. Therefore, these results imply that fluctuations in EUAs prices and oil prices have little effect on each other. Lastly, we did not consider the substitute energy prices in this study, so we plan to include the prices of coal and natural gas in future analyses.

Effect of partial H2O-D2O replacement on the anisotropy of transverse proton spin relaxation in bovine articular cartilage

Anisotropy of transverse proton spin relaxation in collagen-rich tissues like cartilage and tendon is a well-known phenomenon that manifests itself as the "magic-angle" effect in magnetic resonance images of these tissues. It is usually attributed to the non-zero averaging of intra-molecular dipolar interactions in water molecules bound to oriented collagen fibers. One way to manipulate the contributions of these interactions to spin relaxation is by partially replacing the water in the cartilage sample with deuterium oxide. It is known that dipolar interactions in deuterated solutions are weaker, resulting in a decrease in proton relaxation rates. In this work, we investigate the effects of deuteration on the longitudinal and the isotropic and anisotropic contributions to transverse relaxation of water protons in bovine articular cartilage. We demonstrate that the anisotropy of transverse proton spin relaxation in articular cartilage is independent of the degree of deuteration, bringing into question some of the assumptions currently held over the origins of relaxation anisotropy in oriented tissues.

Emerging issues for road construction and maintenance – A futuristic view

In the coming decades the design, construction and maintenance of roads will face a range of new issues and as such will require a number of new approaches. In particular, road authorities will be required to consider and respond to a range of issues related to climate change, and associated extreme weather events, such as the extensive flooding in January 2011 in Queensland, Australia Figure 1). Coupled with diminishing access to road construction supplies (such as aggregate), water scarcity, and the potential for increases in oil and electricity prices, this range of challenges bear little resemblance to those previously faced. In Australia, state and federal authorities face further pressures given the variety of needs resulting from the country's geographical and population diversity, expansive road networks, road freight requirements and relatively small population base.

Low delta18O zircon grains in the Neoarchean Rum Jungle Complex, northern Australia: An indicator of emergent continental crust

The timing of widespread continental emergence is generally considered to have had a dramatic effect on the hydrological cycle, atmospheric conditions, and climate. New secondary ion mass spectrometry (SIMS) oxygen and laser-ablation–multicollector–inductively coupled plasma–mass spectrometry (LA-MC-ICP-MS) Lu-Hf isotopic results from dated zircon grains in the granitic Neoarchean Rum Jungle Complex provide a minimum time constraint on the emergence of continental crust above sea level for the North Australian craton. A 2535 ± 7 Ma monzogranite is characterized by magmatic zircon with slightly elevated δ18O (6.0‰–7.5‰ relative to Vienna standard mean ocean water [VSMOW]), consistent with some contribution to the magma from reworked supracrustal material. A supracrustal contribution to magma genesis is supported by the presence of metasedimentary rock enclaves, a large population of inherited zircon grains, and subchondritic zircon Hf (εHf = −6.6 to −4.1). A separate, distinct crustal source to the same magma is indicated by inherited zircon grains that are dominated by low δ18O values (2.5‰–4.8‰, n = 9 of 15) across a range of ages (3536–2598 Ma; εHf = −18.2 to +0.4). The low δ18O grains may be the product of one of two processes: (1) grain-scale diffusion of oxygen in zircon by exchange with a low δ18O magma or (2) several episodes of magmatic reworking of a Mesoarchean or older low δ18O source. Both scenarios require shallow crustal magmatism in emergent crust, to allow interaction with rocks altered by hydrothermal meteoric water in order to generate the low δ18O zircon. In the first scenario, assimilation of these altered rocks during Neoarchean magmatism generated low δ18O magma with which residual detrital zircons were able to exchange oxygen, while preserving their U-Pb systematics. In the second scenario, wholesale melting of the altered rocks occurred in several distinct events through the Mesoarchean, generating low δ18O magma from which zircon crystallized. Ultimately, in either scenario, the low δ18O zircons were entrained as inherited grains in a Neoarchean granite. The data suggest operation of a modern hydrological cycle by the Neoarchean and add to evidence for the increased emergence of continents by this time