A never-ending search for the truth: Thermodynamics in the uncertain era of the internet

Abstract

This article is based on the 20th Rossini Lecture delivered on 28 July 2014 at the opening of the 23rd International Conference on Chemical Thermodynamics in Durban, South Africa.In the last several decades, enormous progress in material and computer sciences has led, in many scientific disciplines, to fundamental improvements in experimental measurement technologies. That, in combination with new communication technologies and gradually increasing societal commitment to support public scientific research, has resulted in an unprecedented growth in the “production” of the reported experimental results. These trends together with dramatically growing demand for thermophysical and thermochemical property data related to new chemical processes and products necessitated development of dynamic methods of critical data evaluation within a framework of the concept of Global Information Systems in Science which was developed and implemented for the field of thermodynamics at the Thermodynamics Research Center (TRC) of the US National Institute of Standards and Technology (NIST). Principal advantages of this approach in comparison with the traditional static methods of critical data evaluation are illustrated.Major components of the developed system and its impact on such areas of human activities as information delivery, data publication, chemical process design, chemical product design, experiment planning, and education are discussed. The systems and software tools designed for global validation of experimental values are outlined. A variety of experimental data-driven technologies for thermophysical property prediction developed with the use of the elements of the Global Information System in Thermodynamics, including those based on surrogate mixture models, group contributions, QSPR, UNIFAC, and Monte Carlo molecular simulation, are described.