0475739 - ÚCHP 2018 SK eng C - Conference Paper (international conference)
Nezbeda, Ivo
Pitfalls in Vapor-Liquid Equilibrium Simulations: Relaibility of Published Data.
Proceedings. Bratislava: Slovak Society of Chemical Engineering, 2017 - (Blahušiak, M.; Mihal, M.), s. 49. ISBN 978-80-89597-58-1.
[International Conference of SSCHE /44./. Demänovská dolina (SK), 22.05.2017-26.05.2017]
Institutional support: RVO:67985858
Keywords : VLE simulations * compressibility factor test * routine versus thoroughness
OECD category: Physical chemistry

VLE data can be obtained using different molecular simulation methodologies. Advantages and disadvantages of these methodologies are discussed, particularly with respect to precision and correctness of the produced results. In connection with our recent interest in supersaturated steam, we used literature data for the most common models of water to calculate the compressibility factor along the vapor coexistence line and to our surprise we discovered that some of the data were, literally, useless. This finding has motivated us to apply a simple criterion of precision/correctness to the VLE data available in literature and assess their correctness and applicability. It turns out that a large number of literature data fail to pass a simple exact test and are either very imprecise or even wrong. These findings, along with the culture of presenting simulation data are discussed and illustrated for a collection of published data for variety of fluids, ranging from simple ones to fluids made up of complex molecules with specific interactions.
Permanent Link: http://hdl.handle.net/11104/0272368