Industrial Requirements for Thermodynamic and Transport Properties: 2020

• Published in: Industrial & engineering chemistry research Vol. 60; no. 13; pp. 4987 - 5013
• Main Authors: Kontogeorgis, Georgios M, Dohrn, Ralf, Economou, Ioannis G, de Hemptinne, Jean-Charles, ten Kate, Antoon, Kuitunen, Susanna, Mooijer, Miranda, Žilnik, Ljudmila Fele, Vesovic, Velisa
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 07-04-2021
• Subjects: Chemical Sciences; Environmental Engineering; Environmental Sciences; Thermodynamics, Transport, and Fluid Mechanics; Thermodynamics; Thermodynamic modeling; Electrolytes; Transport properties; Pharmaceuticals
• ISSN: 0888-5885; 1520-5045
• DOI: 10.1021/acs.iecr.0c05356

This paper reports the results of an investigation of industrial requirements for thermodynamic and transport properties carried out during the years 2019–2020. It is a follow-up of a similar investigation performed and published 10 years ago by the Working Party (WP) of Thermodynamics and Transport Properties of European Federation of Chemical Engineering (EFCE).1 The main goal was to investigate the advances in this area over the past 10 years, to identify the limitations that still exist, and to propose future R&D directions that will address the industrial needs. An updated questionnaire, with two new categories, namely, digitalization and comparison to previous survey/changes over the past 10 years, was sent to a broad number of experts in companies with a diverse activity spectrum, in oil and gas, chemicals, pharmaceuticals/biotechnology, food, chemical/mechanical engineering, consultancy, and power generation, among others, and in software suppliers and contract research laboratories. Very comprehensive answers were received by 37 companies, mostly from Europe (operating globally), but answers were also provided by companies in the USA and Japan. The response rate was about 60%, compared to 47% in the year 2010. The paper is written in such a way that both the majority and minority points of view are presented, and although the discussion is focused on needs and challenges, the benefits of thermodynamics and success stories are also reported. The results of the survey are thematically structured and cover changes, challenges, and further needs for a number of areas of interest such as data, models, systems, properties, and computational aspects (molecular simulation, algorithms and standards, and digitalization). Education and collaboration are discussed and recommendations on the future research activities are also outlined. In addition, a few initiatives, books, and reviews published in the past decade are briefly discussed. It is a long paper and, to provide the reader with a more complete understanding of the survey, many (anonymous) quotations (indicated with “...” and italics) from the industrial colleagues who have participated in the survey are provided. To help disseminate the specific information of interest only to particular industrial sectors, the paper has been written in such a way that the individual sections can also be read independently of each other.