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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Volumetric measurements have been completed for CH{sub 4}, CO{sub 2}, and H{sub 2}S at temperatures from 25{degrees}C to 380{degrees}C and 2 or 3 pressures at each temperature. The H{sub 2}S and CO{sub 2} solutions are stored in aluminized mylar bags in PVC pipes with water surrounding the bags at a pressure of several atmospheres. The methane is stored in a one liter autoclave with a sliding teflon piston engaging the sides of the autoclave which separates the standard methane solution from the pressurizing fluid. The solutions are prepared at 100 to 200 atmospheres and do not need to be re-standardized ... continued below

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Medium: P; Size: Pages: (6 p)

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Wood, R.H. May 2, 1991.

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Description

Volumetric measurements have been completed for CH{sub 4}, CO{sub 2}, and H{sub 2}S at temperatures from 25{degrees}C to 380{degrees}C and 2 or 3 pressures at each temperature. The H{sub 2}S and CO{sub 2} solutions are stored in aluminized mylar bags in PVC pipes with water surrounding the bags at a pressure of several atmospheres. The methane is stored in a one liter autoclave with a sliding teflon piston engaging the sides of the autoclave which separates the standard methane solution from the pressurizing fluid. The solutions are prepared at 100 to 200 atmospheres and do not need to be re-standardized after each experiment. We also have some measurements on aqueous ammonia, boric acid, and acetic acid. Preliminary calculations of the free energy of methane in water at room temperature as a function of the model parameters for the methane have been finished. In preparation for these calculations, the theory and practice of the free energy perturbation calculations was reviewed. In molecular dynamics and Monte Carlo calculations a system does not immediately equilibrate to a change in the Hamiltonian, so that there is a time lag or a configuration number lag in the response of the system. These lags cause errors in free energy calculations. 4 refs.

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Medium: P; Size: Pages: (6 p)

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OSTI; NTIS; GPO Dep.

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  • Other: DE91018493
  • Report No.: DOE/ER/14080-2
  • Grant Number: FG02-89ER14080
  • DOI: 10.2172/5290625 | External Link
  • Office of Scientific & Technical Information Report Number: 5290625
  • Archival Resource Key: ark:/67531/metadc1067190

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  • May 2, 1991

Added to The UNT Digital Library

  • Feb. 4, 2018, 10:51 a.m.

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  • March 2, 2018, 5:17 p.m.

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Wood, R.H. 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, May 2, 1991; United States. (digital.library.unt.edu/ark:/67531/metadc1067190/: accessed November 17, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.