GOALI: Standardized Validation of Physical Properties Models

CTS-9714979 John O'Connell热力学性质是创新和改进化学工艺合成、设计和优化的主要依据。随着高速计算机的出现，如果有可靠和准确的方法，可以消除许多实验规模和中试工厂开发的试验和错误步骤：1)体积到大小单位，2)获得热效应和功效应的能量，以及3)化学势/逸度来计算分离和反应极限的相和反应平衡。因为热力学表明，当精确的表达式被推导出来，参数值被拟合到数据上时，如何通过对状态方程等模型进行严格的数学运算来获得所有这些性质。可以直接得到大量的定量结果。因此，当前大量研究的目标是找到能够描述多种物质、混合物和条件的模型。物理属性模型标准化验证项目（SVPPM）已经启动，为模型生成器和用户提供关于化学系统定量属性描述的一致性、行为、准确性和可靠性的基本信息。与各行业专家的互动激发了对项目的热情和指导；NIST提供了资金支持。已经提出了一个组织结构，将分阶段实施。目前的目标是：1)建立一个计算机程序，用于对方程式进行一系列测试，并可通过互联网访问；2)在1998年4月举行的第八届产品和工艺设计的性质和相平衡国际会议上进行演示。＊＊＊

ABSTRACT CTS-9714979 John O'Connell Thermodynamic properties are a principal basis for innovative and improved chemical process synthesis, design and optimization. With the advent of high-speed computers, many of the trial and error steps of bench scale and pilot plant development can be eliminated if reliable and accurate methods are available for 1) volumes to size units, 2) energies to obtain heat and work effects, and 3) chemical potentials/fugacities to calculate phase and reaction equilibria for separation and reaction limits. Since thermodynamics show how all of these properties can be obtained from rigorous mathematical operations on models such as the equation of state, when accurate expressions have been derived and parameter values fitted to the data. Large amounts of quantitative results can be directly obtained. Thus, the goal of considerable current research is to find models that can describe many classes of substances, mixtures and conditions. The Project for Standardized Validation of Physical Properties Models (SVPPM) has been initiated to provide basic information to model generators and users about the consistency, behavior, accuracy, and reliability for quantitative property descriptions of chemical systems. Interactions with various industrial experts have stimulated enthusiasm and guidance for the project; financial support has been provided from NIST. An organizational structure has been proposed and will be implemented in stages. Current goals are 1) to establish a computer program for a range of tests on equations of that will be accessible via the internet and 2) to demonstrate it at the 8th International Conference on Properties and Phase Equilibria for Product and Process Design in April, 1998. ***