Thermodynamic Properties of N-Methyl-Substituted Ethane-1,2-diamines: Experimental and Computational Study

© 2016 American Chemical Society.Vapor pressures for four N-methyl-substituted ethane-1,2-diamines were measured using the transpiration method. Enthalpies of vaporization were derived from the temperature dependence of the vapor pressures. Consistency of the experimental data was assessed and confirmed with group-additivity (GA) and quantum-chemical (QC) methods. Further confirmation of the results is provided through combined assessment with properties reported in the literature for the parent compound ethane-1,2-diamine and a group of alkyl-substituted alkane-1,2-diamines. The effective application of modern QC methods in critical evaluation of enthalpies of vaporization and enthalpies of formation is demonstrated

Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support

Article on the improvement of quality in the publication of experimental thermophysical property data

Perspective: Data infrastructure for high throughput materials discovery

Computational capability has enabled materials design to evolve from trial-and-error towards more informed methodologies that require large amounts of data. Expert-designed tools and their underlying databases facilitate modern-day high throughput computational methods. Standard data formats and communication standards increase the impact of traditional data, and applying these technologies to a high throughput experimental design provides dense, targeted materials data that are valuable for material discovery. Integrated computational materials engineering requires both experimentally and computationally derived data. Harvesting these comprehensively requires different methods of varying degrees of automation to accommodate variety and volume. Issues of data quality persist independent of type

Recent Advances In Science Support For Isolated Droplet Combustion Experiments

In a joint program involving Prof. F.A. Williams of the University of California, San Diego and Dr. V. Nayagam of the National Center for Microgravity Research, the combustion characteristics of isolated liquid fuel droplets of n-heptane, n-decane, methanol, methanol-water, ethanol and ethanol-water having initial diameters between about 1 mm and 6 mm continues to be investigated. The objectives of the work are to improve fundamental knowledge of droplet combustion dynamics for pure fuels and fuel-water mixtures through microgravity experiments and theoretical analyses. The Princeton contributions support the engineering design, data analysis, and data interpretation requirements for the study of initially single component, spherically symmetric, isolated droplet combustion studies through experiments and numerical modeling. UCSD contributions are described in a companion communication in this conference. The Princeton effort also addresses the analyses of Fiber Supported Droplet Combustion (FSDC) experiments conducted with the above fuels and collaborative work with others who are investigating droplet combustion in the presence of steady convection. A thorough interpretation of droplet burning behavior for n-heptane and n-decane over a relatively wide range of conditions also involves the influences of sooting on the combustion behavior, and this particular aspect on isolated burning of droplets is under consideration in a collaborative program underway with Drexel University. This collaboration is addressed in another communication at this conference. The one-dimensional, time-dependent, numerical modeling approach that we have continued to evolve for analyzing isolated, quiescent droplet combustion data has been further applied to investigate several facets of isolated droplet burning of simple alcohols, n-heptane, and n-decane. Some of the new results are described below

Thermodynamic Properties of N-Methyl-Substituted Ethane-1,2-diamines: Experimental and Computational Study

© 2016 American Chemical Society.Vapor pressures for four N-methyl-substituted ethane-1,2-diamines were measured using the transpiration method. Enthalpies of vaporization were derived from the temperature dependence of the vapor pressures. Consistency of the experimental data was assessed and confirmed with group-additivity (GA) and quantum-chemical (QC) methods. Further confirmation of the results is provided through combined assessment with properties reported in the literature for the parent compound ethane-1,2-diamine and a group of alkyl-substituted alkane-1,2-diamines. The effective application of modern QC methods in critical evaluation of enthalpies of vaporization and enthalpies of formation is demonstrated

Thermodynamic Properties of N-Methyl-Substituted Ethane-1,2-diamines: Experimental and Computational Study

© 2016 American Chemical Society.Vapor pressures for four N-methyl-substituted ethane-1,2-diamines were measured using the transpiration method. Enthalpies of vaporization were derived from the temperature dependence of the vapor pressures. Consistency of the experimental data was assessed and confirmed with group-additivity (GA) and quantum-chemical (QC) methods. Further confirmation of the results is provided through combined assessment with properties reported in the literature for the parent compound ethane-1,2-diamine and a group of alkyl-substituted alkane-1,2-diamines. The effective application of modern QC methods in critical evaluation of enthalpies of vaporization and enthalpies of formation is demonstrated

Thermodynamic Properties of N-Methyl-Substituted Ethane-1,2-diamines: Experimental and Computational Study

© 2016 American Chemical Society.Vapor pressures for four N-methyl-substituted ethane-1,2-diamines were measured using the transpiration method. Enthalpies of vaporization were derived from the temperature dependence of the vapor pressures. Consistency of the experimental data was assessed and confirmed with group-additivity (GA) and quantum-chemical (QC) methods. Further confirmation of the results is provided through combined assessment with properties reported in the literature for the parent compound ethane-1,2-diamine and a group of alkyl-substituted alkane-1,2-diamines. The effective application of modern QC methods in critical evaluation of enthalpies of vaporization and enthalpies of formation is demonstrated