《Mine Water and the Environment》杂志刊登“矿井水环境的热力学预测”

 
作者：Gunther Meinrath,PeterM.May
刊物：《Mine Water and the Environment》，2002年4月，21卷第1期，24－35页
关键词：地球化学建模；非线性参数优化；热力学数据；
摘要：通过地球化学模拟出的可靠性预知需要规定的可靠性量度的热力学数据。由于实验和数值模拟技术的复杂性，普遍适应用于得到化学反应热力学量的这样一个可靠的衡量评价方法目前并不可用。作者用这样一个例子来解释：在对一个模拟溶解度的研究中，三价铁离子作为PH的函数，并讨论了其相关性、非线性和样本大小。为了提高化学反应热力学量的精确度，研究人员试图生成内部一致的数据库并对热力学数据评估引入计量的概念。通过作出三价铁离子的因果关系图来讨论测量的不确定性。

Thermodynamic Prediction in the Mine Water Environment

Authors: Gunther Meinrath，Peter M.May
Journal:Mine Water and the Environmental,April 2002,Volume 21,Issue 1,pp24-35
Key word: geochemical modeling;nonlinear parameter optimization;thermodynamic data；
Abstract: Reliable prognosis by geochemical modeling requires thermodynamics data with a stated measure of reliability. Due to the complexity of experimental and numerical techniques commonly applied to extract thermodynamic quantities of chemical reactions, a meaningful method for evaluation of such a reliable measure is currently not available. Some reasons for this situation are exemplified in a simulated solubility study of Fe(III) as a function of pH, where the effects of correlation, nonlinearity and sample size are discussed. To improve the accuracy of thermodynamic quantities for chemical reactions, researchers are attempting to generate internally consistent databases and introduce metrological concepts into the evaluation of thermodynamic data. The concept of measurement uncertainty is discussed, using a cause-and-effect diagram for the Fe(III) simulation example.

原文链接：http://link.springer.com/article/10.1007%2Fs102300200004
翻译：胡鹏；审核：翟家齐