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1.
Phys Chem Chem Phys ; 23(44): 25075-25085, 2021 Nov 17.
Artigo em Inglês | MEDLINE | ID: mdl-34738605

RESUMO

The interfacial tension (IFT) of a fluid-fluid interface plays an important role in a wide range of applications and processes. When low IFT is desired, surface active compounds (e.g. surfactants) can be added to the system. Numerous attempts have been made to relate changes in IFT arising from such compounds to the specific nature of the interface. However, the IFT is controlled by an interplay of factors such as temperature and molecular structure of surface-active compounds, which make it difficult to predict IFT as those conditions change. In this study, we present the results from molecular dynamics simulations revealing the specific role surfactants play in IFT. We find that, in addition to reducing direct contact between the two fluids, surfactants serve to increase the disorder at the interface (related to interfacial entropy) and consequently reduce the water/oil IFT, especially when surfactants are present at high surface density. Our results suggest that surfactants that yield more disordered interfacial films (e.g. with flexible and/or unsaturated tails) reduce the water/oil IFT more effectively than surfactants which yield highly ordered interfacial films. Our results shed light on some of the factors that control IFT and could have important practical implications in industrial applications such as the design of cosmetics, food products, and detergents.

2.
Chemistry ; 21(10): 3891-4, 2015 Mar 02.
Artigo em Inglês | MEDLINE | ID: mdl-25639258

RESUMO

Easily reversible aqueous dispersion/precipitation of multiwalled carbon nanotubes (MWNTs) has been demonstrated using small-molecule non-ionic pyrene-based surfactants, which exhibit lower critical solution temperature (LCST) phase behaviour. The MWNTs are dispersed by means of non-covalent interactions. The dispersibility can be switched "off" (i.e., MWNTs precipitated) upon heating and switched "on" (i.e., MWNTs re-dispersed) upon cooling and merely swirling the sample at room temperature, that is, under very mild conditions. This effect is also observed under high ionic strength conditions with NaCl in the aqueous phase.

3.
J Chem Phys ; 140(5): 054708, 2014 Feb 07.
Artigo em Inglês | MEDLINE | ID: mdl-24511969

RESUMO

To identify families of stable planar anchor groups for use in single molecule electronics, we report detailed results for the binding energies of two families of anthracene and pyrene derivatives adsorbed onto graphene. We find that all the selected derivatives functionalized with either electron donating or electron accepting substituents bind more strongly to graphene than the parent non-functionalized anthracene or pyrene. The binding energy is sensitive to the detailed atomic alignment of substituent groups over the graphene substrate leading to larger than expected binding energies for -OH and -CN derivatives. Furthermore, the ordering of the binding energies within the anthracene and pyrene series does not simply follow the electron affinities of the substituents. Energy barriers to rotation or displacement on the graphene surface are much lower than binding energies for adsorption and therefore at room temperature, although the molecules are bound to the graphene, they are almost free to move along the graphene surface. Binding energies can be increased by incorporating electrically inert side chains and are sensitive to the conformation of such chains.


Assuntos
Eletrônica , Grafite/química , Antracenos/química , Modelos Moleculares , Pirenos/química , Propriedades de Superfície , Termodinâmica
4.
Philos Trans A Math Phys Eng Sci ; 372(2006): 20120320, 2014 Jan 13.
Artigo em Inglês | MEDLINE | ID: mdl-24298076

RESUMO

Enhanced oil recovery (EOR) techniques can significantly extend global oil reserves once oil prices are high enough to make these techniques economic. Given a broad consensus that we have entered a period of supply constraints, operators can at last plan on the assumption that the oil price is likely to remain relatively high. This, coupled with the realization that new giant fields are becoming increasingly difficult to find, is creating the conditions for extensive deployment of EOR. This paper provides a comprehensive overview of the nature, status and prospects for EOR technologies. It explains why the average oil recovery factor worldwide is only between 20% and 40%, describes the factors that contribute to these low recoveries and indicates which of those factors EOR techniques can affect. The paper then summarizes the breadth of EOR processes, the history of their application and their current status. It introduces two new EOR technologies that are beginning to be deployed and which look set to enter mainstream application. Examples of existing EOR projects in the mature oil province of the North Sea are discussed. It concludes by summarizing the future opportunities for the development and deployment of EOR.

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