Towards improved FAIRness of the ThermoML Archive.

The ThermoML Archive is a subset of Thermodynamics Research Center (TRC) data holdings corresponding to cooperation between NIST TRC and five journals: Journal of Chemical Engineering and Data (ISSN: 1520-5134), The Journal of Chemical Thermodynamics (ISSN: 1096-3626), Fluid Phase Equilibria (ISSN: 0378-3812), Thermochimica Acta (ISSN: 0040-6031), and International Journal of Thermophysics (ISSN: 1572-9567). Data from initial cooperation (around 2003) through the 2019 calendar year are included. The archive has undergone a major update with the goal of improving the FAIRness and user experience of the data provided by the service.

Reference Materials for Phase Equilibrium Studies. 1. Liquid-Liquid Equilibria (IUPAC Technical Report).

This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). The goal of that project was to select reference systems with critically evaluated property values for the validation of instruments and techniques used in phase equilibrium studies for mixtures. This Report proposes seven systems for liquid-liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.

Liquid Viscosity and Surface Tension of -Hexane, -Octane, -Decane, and -Hexadecane up to 573 K by Surface Light Scattering (SLS).

In the present study, the simultaneous and accurate determination of liquid viscosity and surface tension of the -alkanes -hexane (-CH), -octane (-CH), -decane (-CH), and -hexadecane (-CH) by surface light scattering (SLS) in thermodynamic equilibrium is demonstrated. Measurements have been performed over a wide temperature range from 283.15 K up to 473.

Validation of thermophysical data for scientific and engineering applications.

High quality thermophysical property data are essential to many scientific and engineering applications. These data are produced at a high rate and are affected by a range of experimental and reporting error sources that often exceed stated uncertainties. As a result, critical evaluation is required to establish the limits of reliability in a quantified way.

Thermodynamic Properties at Saturation Derived from Experimental Two-Phase Isochoric Heat Capacity of 1-Hexyl-3-methylimidazolium Bis[(trifluoromethyl)sulfonyl]imide.

New measurements are reported for the isochoric heat capacity of the ionic liquid substance 1-hexyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C6mim][NTf2]). These measurements extend the ranges of our earlier study [N.G.

Extensive wet episodes in Late Glacial Australia resulting from high-latitude forcings.

Millennial-scale cooling events termed Heinrich Stadials punctuated Northern Hemisphere climate during the last glacial period. Latitudinal shifts of the intertropical convergence zone (ITCZ) are thought to have rapidly propagated these abrupt climatic signals southward, influencing the evolution of Southern Hemisphere climates and contributing to major reorganisation of the global ocean-atmosphere system. Here, we use neodymium isotopes from a marine sediment core to reconstruct the hydroclimatic evolution of subtropical Australia between 90 to 20 thousand years ago.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 9. Extensible thermodynamic constraints for pure compounds and new model developments.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property evaluations, particularly for pure compounds.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for material streams involving any number of chemical components with assessment of uncertainties. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity-coefficient models for phase equilibrium properties (vapor-liquid equilibrium).

ThermoData Engine (TDE) software implementation of the dynamic data evaluation concept. 7. Ternary mixtures.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for ternary chemical systems. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid-liquid equilibrium).

Quaternary record of aridity and mean annual precipitation based on δ15N in ratite and dromornithid eggshells from Lake Eyre, Australia.

The cause(s) of the late Pleistocene megafauna extinction on the Australian continent remains largely unresolved. Unraveling climatic forcing mechanisms from direct or indirect human agents of ecosystem alteration has proven to be extremely difficult in Australia due to the lack of (1) well-dated vertebrate fossils and (2) paleo-environmental and -ecological records spanning the past approximately 100 ka when regional climatic conditions are known to have significantly varied. We have examined the nitrogen isotope composition (δ(15)N) of modern emu (Dromaius novaehollandiae) eggshells collected along a precipitation gradient in Australia, along with modern climatological data and dietary δ(15)N values.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 6. Dynamic web-based data dissemination through the NIST Web Thermo Tables.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe the development of a World Wide Web-based interface to TDE evaluations of pure compound properties, including critical properties, phase boundary equilibria (vapor pressures, sublimation pressures, and crystal-liquid boundary pressures), densities, energetic properties, and transport properties. This includes development of a system for caching evaluation results to maintain high availability and an advanced window-in-window interface that leverages modern Web-browser technologies.

ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 5. Experiment planning and product design.

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration.

Relative volatilities of ionic liquids by vacuum distillation of mixtures.

The relative volatilities of a variety of common ionic liquids have been determined for the first time. Equimolar mixtures of ionic liquids were vacuum-distilled in a glass sublimation apparatus at approximately 473 K. The composition of the initial distillate, determined by NMR spectroscopy, was used to establish the relative volatility of each ionic liquid in the mixture.

New global communication process in thermodynamics: impact on quality of published experimental data.

Thermodynamic data are a key resource in the search for new relationships between properties of chemical systems that constitutes the basis of the scientific discovery process. In addition, thermodynamic information is critical for development and improvement of all chemical process technologies. Historically, peer-reviewed journals are the major source of this information obtained by experimental measurement or prediction.

The distillation and volatility of ionic liquids.

It is widely believed that a defining characteristic of ionic liquids (or low-temperature molten salts) is that they exert no measurable vapour pressure, and hence cannot be distilled. Here we demonstrate that this is unfounded, and that many ionic liquids can be distilled at low pressure without decomposition. Ionic liquids represent matter solely composed of ions, and so are perceived as non-volatile substances.

Ecosystem collapse in Pleistocene Australia and a human role in megafaunal extinction.

Most of Australia's largest mammals became extinct 50,000 to 45,000 years ago, shortly after humans colonized the continent. Without exceptional climate change at that time, a human cause is inferred, but a mechanism remains elusive. A 140,000-year record of dietary delta(13)C documents a permanent reduction in food sources available to the Australian emu, beginning about the time of human colonization; a change replicated at three widely separated sites and in the marsupial wombat.

The effect of dissolved water on the viscosities of hydrophobic room-temperature ionic liquids.

Data for viscosity vs. water content for three hydrophobic room-temperature ionic liquids show that their viscosities are strongly dependent on the amount of dissolved water.

65,000 years of vegetation change in central australia and the australian summer monsoon.

Carbon isotopes in fossil emu (Dromaius novaehollandiae) eggshell from Lake Eyre, South Australia, demonstrate that the relative abundance of C4 grasses varied substantially during the past 65,000 years. Currently, C4 grasses are more abundant in regions that are increasingly affected by warm-season precipitation. Thus, an expansion of C4 grasses likely reflects an increase in the relative effectiveness of the Australian summer monsoon, which controls summer precipitation over Lake Eyre.

Pleistocene extinction of genyornis newtoni: human impact on australian megafauna.

More than 85 percent of Australian terrestrial genera with a body mass exceeding 44 kilograms became extinct in the Late Pleistocene. Although most were marsupials, the list includes the large, flightless mihirung Genyornis newtoni. More than 700 dates onGenyornis eggshells from three different climate regions document the continuous presence of Genyornis from more than 100,000 years ago until their sudden disappearance 50,000 years ago, about the same time that humans arrived in Australia.

High-Temperature Adiabatic Calorimeter for Constant-Volume Heat Capacity Measurements of Compressed Gases and Liquids.

A high-temperature adiabatic calorimeter has been developed to measure the constant-volume specific heat capacities ( ) of both gases and liquids, especially fluids of interest to emerging energy technologies. The chief design feature is its nearly identical twin bomb arrangement, which allows accurate measurement of energy differences without large corrections for energy losses due to thermal radiation fluxes. Operating conditions for the calorimeter cover a range of temperatures from 250 K to 700 K and at pressures up to 20 MPa.

Overexpression of p53 tumor suppressor protein in porokeratosis.

Background: p53 is a tumor suppressor nucleoprotein. Mutations of the p53 gene have been found in a variety of malignant neoplasms. Wild-type p53 has a short half-life, possibly only 20 to 30 minutes, and is not present in the nucleus at levels that are detectable with routine immunohistochemical techniques.

Molar Heat Capacity (C) for Saturated and Compressed Liquid and Vapor Nitrogen from 65 to 300 K at Pressures to 35 MPa.

Molar heat capacities at constant volume ( ,) for nitrogen have been measured with an automated adiabatic calorimeter. The temperatures ranged from 65 to 300 K, while pressures were as high as 35 MPa. Calorimetric data were obtained for a total of 276 state conditions on 14 isochores.