Development of an Experimental Database and Theories for Prediction of Thermodynamic Properties of Aqueous Electrolytes and Nonelectrolytes of Geochemical Significance at Supercritical Temperatures and Pressures

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The reactions that cause transformations in organic compounds in the Earth’s crust remain mysterious despite decades of research into how fossil fuel resources form. A major reason for this persistent mysteriousness is the failure of many researchers to realize the intimate involvement of water in those transformations. Our goal was to overcome this staggering ignorance by developing the means to calculate the consequences of reactions involving organic compounds and water. We pursued this research from 1989 through 2006, and this report focuses on progress between 2002 and 2006. There were two major obstacles that we overcame in the course of ... continued below

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Shock, Everett L. February 2, 2007.

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Description

The reactions that cause transformations in organic compounds in the Earth’s crust remain mysterious despite decades of research into how fossil fuel resources form. A major reason for this persistent mysteriousness is the failure of many researchers to realize the intimate involvement of water in those transformations. Our goal was to overcome this staggering ignorance by developing the means to calculate the consequences of reactions involving organic compounds and water. We pursued this research from 1989 through 2006, and this report focuses on progress between 2002 and 2006. There were two major obstacles that we overcame in the course of this research. On the one hand, we developed new theoretical equations that allow researchers to make these calculations. On the other hand, we critiqued available data and provided sound means to make estimates in the absence of experimental data for hundreds of organic compounds dissolved in water. Finally, we merged these two lines of research into an interactive web site that allows users to do the calculations with the equations and data. We call the web site ORCHYD for: “ORganic Compounds HYDration properties database,” but it is far more than a database since it allows users to make extremely accurate predictions of data that may never have been measured. Our progress greatly exceeded our anticipations, and has permitted many new research investigations that were previously impossible. Despite the abrupt termination of funding for this project by the Department of Energy, we are maintaining the web site for the international scientific community. Major research results were published in eleven scientific papers, so they are all in the public domain. Benefits to the public include a new, rigorous, quantitative approach to testing ideas about the fate of organic compounds dissolved in water. These tests can be applied to geochemistry or to industrial processes. The increasing use of water as a solvent in Green Chemistry and Sustainable Industrial Practices, means that there is a pressing need for data and calculations of the type we have provided and enabled. Applications include: improved efficiency of industrial processes, improvements in health protections for workers who encounter organic solvents and other organic compounds, predictive tools for cleaning up landfills and other toxic waste, and the potential for a greater understanding of how petroleum forms.

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107KB

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  • Report No.: DOEER15361
  • Grant Number: FG02-02ER15361
  • DOI: 10.2172/908676 | External Link
  • Office of Scientific & Technical Information Report Number: 908676
  • Archival Resource Key: ark:/67531/metadc889720

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  • February 2, 2007

Added to The UNT Digital Library

  • Sept. 22, 2016, 2:13 a.m.

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  • Jan. 9, 2018, 10:30 a.m.

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Shock, Everett L. Development of an Experimental Database and Theories for Prediction of Thermodynamic Properties of Aqueous Electrolytes and Nonelectrolytes of Geochemical Significance at Supercritical Temperatures and Pressures, report, February 2, 2007; Tempe, Arizona. (digital.library.unt.edu/ark:/67531/metadc889720/: accessed October 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.