An alternative use of Kieffer’s lattice dynamics model using vibrational density of states for constructing thermodynamic databases

We use Kieffer’s model to represent the vibrational density of states (VDoS) and thermodynamic properties of pure substances in pressure–temperature space. We show that this model can be simplified to a vibrational model in which the VDoS is represented by multiple Einstein frequencies without significant loss of accuracy in thermodynamic properties relative to experimental data. The resulting analytical expressions for thermodynamic properties, including the Gibbs energy, are mathematically simple and easily accommodated in existing computational software for making thermodynamic databases. We show for aluminium, platinum, orthoenstatite and forsterite that thermodynamic properties can be represented with comparable accuracy as with Kieffer’s model with the same number of fitting parameters as in the Mie–Grüneisen–Debye model. We demonstrate that the method enables to achieve thermodynamic properties with superior accuracy relative to the Mie–Grüneisen–Debye method. The method is versatile in the sense that it allows incorporating dispersion of Grüneisen parameters. It is possible to extend the formalism to include other physical effects, such as intrinsic anharmonicity in the same way as in vibrational models based on Kieffer’s formalism.     

A study of the contaminated banks of the Mahoning River, Northeastern Ohio, USA: characterization of the contaminated bank sediments and river water–groundwater interactions

The Mahoning River is one of the five most contaminated rivers in the U.S. This study characterized the contaminated sediments in the river banks and investigated the hydraulic interconnection between shallow aquifer in the banks with the river water. The study was conducted along the most polluted section of the river, which is 50-km long, using over 50 monitoring wells. The characterization part of the study investigated the sedimentology, hydraulic conductivity, and spatial distribution of the contaminated sediments. Results of the characterization revealed that the contaminated sediments consist of fine-grained sand, silt, mud, and clay. The spatial distribution of the contaminated sediment is heterogeneous and positively correlates with the hydraulic conductivity values, i.e., the greatest contamination occurs in high conductivity areas. Hydraulic conductivity was determined by the Hazen formula using 82 sediment samples. Bioremediation, which is one of the remedial options considered for the banks, is found to be hydraulically feasible because of sufficient hydraulic conductivity values (≥10^?4 cm/s) that ensure reasonable rates of nutrient delivery. Monitoring of water levels in the river and groundwater for a 10-month period shows that flow occurs from the river to groundwater and vice versa. The exchange of flow is influenced by rainfall. Flow of groundwater to the river will continually transport the dissolved contaminants in groundwater to the river. Therefore, findings of this study show that one of the remedial options that proposes dredging of channel sediments and permits no action for bank sediments cannot be chosen due to river water–groundwater interactions.     

Maturity of central Madagascar's landscape — Low-temperature thermochronological constraints

Low-temperature thermochronological data from two profiles across central Madagascar give apatite fission track and apatite (U–Th)/He ages ranging between 258 Ma and 176 Ma and from 239 Ma to 48 Ma, respectively. Thermal models derived from these data, as well as modelling of basement denudation and the sedimentary record, indicate that first order topography of central Madagascar developed mainly due to flexural uplift during Mesozoic times. This was in response to successive erosion and depositional loading associated with the sedimentation in the Morondava and Majunga basins, both of which are now exposed along the western margin of Madagascar. Our data suggest that the eastern margin of the island had a similar denudation history and was probably at a similar topographic level before the late Cretaceous break-up of Madagascar and the India/Seychelles block. Cretaceous normal faulting, without major amounts of denudation, led to the development of the present east coast topography defined by a tectonically juvenile escarpment. In the centre of the island Cenozoic tectonics and volcanism has had a minor and localised influence on the landscape of central Madagascar.     

Dating of coal fires in Xinjiang, north-west China

Coal fires in China consume vast amounts of fuel and cause serious environmental problems. Most of these coal fires are related to mining activity. However, naturally produced palaeo coal fires in Xinjiang, north‐west China, have been recognized via burnt rocks. The burnt rocks in the study area are found at different river terraces underlying unburnt alluvial and river terrace deposits. Several age groups of coal fires have been identified based on the positions of burnt rocks at river terraces and the relationship between the burnt rocks and the terrace deposits. These palaeo coal fires are: (1) Pliocene – Early Quaternary in age at 200 m above present river terrace deposits; (2) Middle Pleistocene in age, at > 90 m; (3) Late Pleistocene, at 90–70 m; (4) Holocene; (5) burnt rocks relating to active coal fires. Palaeomagnetic data of the burnt rocks from different terraces give normal remanent magnetization and help further to constrain the ages of the coal fires.     

Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method

We use a lattice vibrational technique to derive thermophysical and thermochemical properties of the pure elements aluminum and iron in pressure–temperature space. This semi-empirical technique is based on either the Mie–Grüneisen–Debye (MGD) approach or an extension of Kieffer’s model to incorporate details of the phonon spectrum. It includes treatment of intrinsic anharmonicity, electronic effects based on the free electron gas model, and magnetic effects based on the Calphad approach. We show that Keane’s equation of state for the static lattice is better suitable to represent thermodynamic data for aluminum from 1 bar to pressures in the multi-megabar region relative to Vinet’s universal and the Birch–Murnaghan equation of state. It appears that the MGD and Mie–Grüneisen–Kieffer approach produce similar results, but that the last one better represents heat capacity below room temperature. For iron we show that the high temperature behavior of thermal expansivity can be explained within the Calphad approach by a pressure-dependent Curie temperature with a slope between –1 and 0 K/GPa.     

Validation of CME Detection Software (CACTus) by Means of Simulated Data,and Analysis of Projection Effects on CME Velocity Measurements

In the context of space weather forecasting, an automated detection of coronal mass ejections (CMEs) becomes more and more important for efficiently handling a large data flow which is expected from recently-launched and future solar missions. In this paper we validate the detection software package “CACTus” by applying the program to synthetic data from our 3D time-dependent CME simulations instead of observational data. The main strength of this study is that we know in advance what should be detected. We describe the sensitivities and strengths of automated detection, more specific for the CACTus program, resulting in a better understanding of CME detection on one hand and the calibration of the CACTus software on the other hand, suggesting possible improvements of the package. In addition, the simulation is an ideal tool to investigate projection effects on CME velocity measurements.     

Porosity and microstructure characterization of building stones and concretes

The microstructure of building materials greatly influences engineering properties like permeability, strength and durability. To determine this microstructure, different techniques were developed, each with its own limitations. The purpose of this study on concrete and natural building stones was to compare and to combine data obtained by X-ray computed micro-tomography (micro-CT), water absorption under vacuum and mercury intrusion porosimetry (MIP). Pore-size distribution curves ranging from 10 nm to 1 mm and total porosity results were obtained. Furthermore, micro-CT revealed the presence of an interfacial transition zone (ITZ) and of micro-cracks inside the aggregates of the concrete samples after mercury intrusion. Micro-CT visualized mercury inside large air bubbles within the concrete samples. Both micro-CT and MIP were compared and their respective advantages and disadvantages discussed.