Molecular Simulation Study of Transport Properties for 20 Binary Liquid Mixtures and New Force Fields for Benzene, Toluene and CCl4

Gabriela Guevara-Carrion, Tatjana Janzen, Y. Mauricio Muñoz-Muñoz and Jadran Vrabec ()
Additional contact information
Gabriela Guevara-Carrion: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Tatjana Janzen: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Y. Mauricio Muñoz-Muñoz: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)
Jadran Vrabec: Universität Paderborn, Lehrstuhl für Thermodynamik und Energietechnik (ThEt)

A chapter in High Performance Computing in Science and Engineering ´16, 2016, pp 613-634 from Springer

Abstract: Abstract Nowadays, molecular modeling and simulation is being actively applied in physical, chemical and biological sciences as well as in engineering research and its importance will increase further in the future [31]. In the context of the chemical industry, molecular simulation has emerged as an alternative tool to estimate a wide variety of bulk phase thermodynamic property data, e.g., heat of formation, phase densities, transport coefficients, solubilities, rate constants, as well as to gain a deeper understanding of the subjacent molecular processes. Owing to the rapid increase in computing power and the development of new algorithms, the range of molecules that can be treated and the accuracy of the results is growing rapidly [18]. Traditionally, transport data have played a lesser role than other thermodynamic properties like vapor-liquid equilibria (VLE). Accurate experimental techniques for the measurement of transport properties were only developed around 1970, thus, the availability of such data is still low [52]. Furthermore, experimental measurements alone are not able to meet the demand for transport properties from the industry that may comprise several hundreds of data points for a single technical process [52]. On the other hand, classical theoretical methods are often incapable to accurately predict transport properties, especially when dealing with mixtures of liquids containing associating compounds.

Date: 2016
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-319-47066-5_42

Ordering information: This item can be ordered from
http://www.springer.com/9783319470665

DOI: 10.1007/978-3-319-47066-5_42

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().