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

Wood, Robert H.

University of Delaware

关键词: Forecasting;    Delaware;    Quantum Mechanics;    Electrolytes;    Thermodynamics;   

DOI  :  10.2172/850529
RP-ID  :  DOE/ER14080-1
RP-ID  :  FG02-89ER14080
RP-ID  :  850529

美国|英语

来源: UNT Digital Library

【 摘 要 】

The objective of this research was to combine new experimental measurements on heat capacities, volumes, and association constants of key compounds with theoretical equations of state and with first principles quantum mechanical calculations to generate predictions of thermodynamic data. The resulting thermodynamic data allow quantitative models of geochemical processes at high temperatures and pressures. Research funded by a DOE grant to Prof. Robert Wood at the University of Delaware involved the development of new theoretical equations of state for aqueous solutions of electrolytes and non-electrolytes, methods to estimate thermodynamic data not available from experiments, collection of data on model compounds through experiments and predictions of properties using ab initio quantum mechanics. During the last three and a half years, with support from our DOE grant, 16 papers have been accepted or published, and 3 more are in preparation. Results of this research have been reported in numerous invited and contributed presentations at national and international meetings. For this report, we will briefly comment on the highlights of the last 3 and a half years and give a complete list of papers published, accepted, or submitted during these years.