Industrial Expectations of a Pure Component Database for Thermodynamic and Transport Properties

Abstract

The authors share their company’s perspective and experience regarding pure component thermodynamic and transport properties and data management. This approach, beginning in 1947 with the publication of D. R. Stull’s Vapor Pressures of Organic Compounds and later in 1955 with the first of the three volumes of R. R. Dreisbach’s Physical Properties of Organic Compounds in the ACS Advances in Chemistry series, has been a foundation for design of safe and reliable chemical manufacturing processes. The latter also had synergy with similar activities of the Manufacturing Chemists’ Association and the American Petroleum Institute. We will provide an overview of the need for these properties and their usage, the list of pure component and related thermodynamic and transport properties as well as other physical properties that are needed in chemical processes, and related calculations. We will highlight the importance of quality codes, typical correlations for physical properties, and various constraints and features expected for the realistic behavior of properties within an enterprise databank.

Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

“…Physical property data and the resulting databases and models can be a key technological advantage and enabler for a chemical and materials enterprise through their impact on various stages of the life of a chemical plant including process development and feasibility studies, scale-up design and construction, chemical process safety and industrial hygiene, environmental reporting, sustainability goals, product usage and more. Table 2 of Gupta et al 58 shows enterprise-wide application of pure component physical property data and similar needs exist for mixture properties, as well. The impact of good quality data, for process and product design, extends far beyond the typical overdesign savings.…”

“…While it is often stated that a preliminary design and cost estimation fixes 80− 90% of the cost of a major capital investment in the chemical industry, a good process design is a must for the success of the entire capital project. 58 This is particularly important for capital investments involving new technologies or major retrofits. There are no redundant major unit operations in large chemical plants, and the entire production as well as the downstream supply chain can be limited by a poor design and the resulting under-performance of a single major equipment.…”

“…There are no redundant major unit operations in large chemical plants, and the entire production as well as the downstream supply chain can be limited by a poor design and the resulting under-performance of a single major equipment. Quality when purpose is not mission critical Sufficient reaction energies via formation energies (combined Benson's method and quantum density functional theory) 58 liquid viscosity (pure and mixtures), non-equilibrium molecular dynamics, 28,116 equilibrium molecular dynamics; 18,29 if shear-thinning, use non-equilibrium molecular dynamics 28,116 liquid thermal conductivity, pure and mixtures, non-equilibrium molecular dynamics (preferred) 117,118 diffusion coefficient, pure and mixtures 18,29 surface tension, pure and mixtures: planar, 119 droplets 120,121 saturated liquid density, heat of vaporization 122,123 liquid heat capacity and speed of sound 124 critical constants, pure 123,125,126 gas solubility 24,52 excess properties of mixtures: thermodynamic integration 127−129 liquid mixture activity coefficients (COSMO-RS/SAC) 34−37 vapor−liquid equilibrium 24,130 liquid−liquid equilibrium 131 bioseparations, chiral, chromatographic, simulated moving bed 66 Insufficient ideal gas properties (GC, missing groups) consistent critical constants and vapor pressure liquid viscosity (GC, CST) for small molecules only liquid density (GC, CST) at high temperatures thermal conductivity (CST, kinetic theory) at high temperatures diffusion (CST, kinetic theory) surface tension (CST, GC) a CST, corresponding states theory; GC, group contribution. Product properties for sales as well as for internal product development provide further technological advantage to a chemical and materials enterprise.…”

“…We can further leverage the above advances to (a) increase the reliability of scale up calculations to help direct bench scale process development work and (b) reduce the need to carry out pilot plant work for minor changes to chemical processes. 46,58 Other examples of the shifting paradigm include chemical process safety related calculations such as reactive and nonreactive relief sizing, 77 regulatory reporting including environmental related regulatory vent and emissions calculations, 24,78,79 emission dispersion modeling, 79,80 pipeline modeling (for electrolyte precipitation due to calcium carbonate precipitation 74,81 as well as non-electrolyte asphaltenes, 82,83 wax precipitation, 84,85 corrosion modeling, 74 and product properties. 86 Advances such as integration of waste treatment calculations 74 into multienvelope calculations have seen a significant increase in the frequency and scope of usage due to an interest in reducing the energy and environmental footprint for the chemical industry.…”

“…As pointed out in a companion article, consistent and reasonable estimates are far more important than having high accuracy for some chemicals and unreliable estimates for others. 58 In addition, accurate prediction of properties of multicomponent data from binary mixtures is important. More specific needs and expectations regarding pure component properties are found in the database article by Gupta et al 58 and regarding phase equilibrium and mixture properties by Lira et al, 46 other articles in the aforementioned special issue, and later in this review also.…”