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Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory

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Abstract

Self-assembly, important in industrial and biological processes, is governed not only by molecular size and shape, but also by hydrogen bonding forces and hydrophobicities, both of which have important temperature-dependent consequences. Recent advances in statistical mechanics enable the study of these processes at the molecular level. We discuss one such approach based on classical density functional theory. The theory, based on extensions and simplifications of Wertheim’s theory for associating molecules, is applicable to study the behavior of water at hydrophobic and hydrophilic surfaces and supramolecular assembly based on intermolecular association of polyatomic molecules. Insights into the theory and into the physics of associating molecules are discussed.

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Authors and Affiliations

  1. Department of Chemical and Biomolecular Engineering, Rice University, 6100 Main St. MS 362, Houston, TX, 77005, USA

    Zhengzheng Feng, Chris Emborsky, Deepti Ballal, Bennett Marshall, Kai Gong, Kenneth R. Cox & Walter G. Chapman

  2. ExxonMobil Upstream Research Company, PO Box 2189, URC-URC-S358C 3120 Buffalo Speedway, Houston, TX, 77252, USA

    Adam Bymaster

  3. Department of Mechanical Engineering, Tecnologico de Monterrey, Av. Eugenio Garza Sada 2501, Monterrey, N.L., 64849, Mexico

    Alejandro Garcia

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  1. Zhengzheng Feng
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  2. Adam Bymaster
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Feng, Z., Bymaster, A., Emborsky, C. et al. Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory. J Stat Phys 145, 467–480 (2011). https://doi.org/10.1007/s10955-011-0263-2

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