Bulk and interfacial properties of polar fluids

Frodl, Peter; Groh, B.; Dietrich, S.

doi:10.1002/bbpc.19940980354

Cited by 8 publications

(7 citation statements)

References 3 publications

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“…A fluid of dipoles actually lowers its grand potential ⍀͑V , T , ͒ by a nonisotropic orientational distribution in inhomogeneous systems. [69][70][71][72][73][74][75] This leads to a lower surface tension compared to a case where a uniform orientational distribution function is assumed. A further study will have to show whether a simple mean-field assumption to account for the orientational distribution of dipoles, as worked out by Refs.…”

Section: -7mentioning

confidence: 99%

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

Groß

2009

The Journal of Chemical Physics

107

110

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A Helmholtz energy functional for inhomogeneous fluid phases based on the perturbed-chain polar statistical associating fluid theory ͑PCP-SAFT͒ equation of state is proposed. The model is supplemented with a capillary wave contribution to the surface tension to account for long-wavelength fluctuations of a vapor-liquid interface. The functional for the dispersive attraction is based on a nonlocal perturbation theory for chain fluids and the difference of the perturbation theory to the dispersion term of the PCP-SAFT equation of state is treated with a local density approximation. This approach suggested by Gloor et al. ͓Fluid Phase Equilib. 194, 521 ͑2002͔͒ leads to full compatibility with the PCP-SAFT equation of state. Several levels of approximation are compared for the nonlocal functional of the dispersive attractions. A first-order non-mean-field description is found to be superior to a mean-field treatment, whereas the inclusion of a second-order perturbation term does not contribute significantly to the results. The proposed functional gives excellent results for the surface tension of nonpolar or only moderately polar fluids, such as alkanes, aromatic substances, ethers, and ethanoates. A local density approximation for the polar interactions is sufficient for carbon dioxide as a strongly quadrupolar compound. The surface tension of acetone, as an archetype dipolar fluid, is overestimated, suggesting that a nonisotropic orientational distribution function across an interface should for strong dipolar substances be accounted for.

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Section: -7mentioning

confidence: 99%

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

Groß

2009

The Journal of Chemical Physics

107

110

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“…φ DH S (r 12 ) is useful at high temperatures (relative to the energy scale set by µ), or at large interdipole separations; importantly, it allows us to define the dimensionless parameter µ * = (βµ 2 /σ 3 ) 1/2 as a measure of the relative importance of dipolar interactions and thermal agitation. Woodward and Nordholm (1984) and Dietrich and coworkers (Frodl and Dietrich 1992, 1993a, b, Frodl et al 1994 gave an alternative definition of the effective isotropic dipole-dipole potential which incorporates an entropic, as well as an energetic, contribution:…”

Section: Early Theory and Simulationmentioning

confidence: 99%

The effect of dipolar forces on the structure and thermodynamics of classical fluids

Teixeira

Tavares

Gama

2000

J. Phys.: Condens. Matter

181

143

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The present understanding of how dipolar forces affect the structure and phase behaviour of classical fluids is reviewed. We focus mainly on the apparent absence of a liquid-vapour phase transition for strongly polar spherical particles, and discuss how the same can be recovered. By concentrating on theoretical and simulation studies of simple models, the roles and interplay of dipolar and Van der Waals interactions and molecular shape can be clearly discerned. Connection is made with experimental work on ferrofluids. Finally, we discuss the theoretical and computational challenges that lie ahead.

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“…Dietrich et al [25][26][27] have used density functional theory in a more general way to determine the interfacial structure (and other properties) for molecular fluids in general and for Stockmayer fluids in particular. A Stockmayer fluid is a one-component fluid with a strong dipole and long-range van der Waals interactions.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

The structure of the surface of pure liquids

Penfold

2001

Rep. Prog. Phys.

103

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This paper reviews the progress in the study of the structure of the surface of pure liquids made in the last 10-20 years. This area of research has benefited enormously in recent years from developments in experimental techniques (especially x-ray scattering methods based on third-generation synchrotron sources, and advanced optical techniques) and theory (particularly computer simulation and density functional theory). The review is predominantly experimentally based, and focuses very much on some recent exciting new results and developments. Specific systems or phenomena that are discussed are molecular ordering and orientation at the surface, atomic-scale layering at liquid metal surfaces, surface freezing in liquid alkanes and alcohols, surface melting and pre-melting at the water surface, thermal roughness (capillary waves) in simple liquids, and visco-elastic surface waves. Both the liquidvapour and liquid-solid interfaces are considered. Some details of the principal experimental techniques exploited, x-ray reflectivity, diffuse x-ray scattering, grazing incidence x-ray diffraction, ellipsometry, light scattering, will be given, The experimental developments have gone very much in conjunction with substantial theoretical advances, and the principal theoretical concepts will be briefly discussed.

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Bulk and interfacial properties of polar fluids

Cited by 8 publications

References 3 publications

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

A density functional theory for vapor-liquid interfaces using the PCP-SAFT equation of state

The effect of dipolar forces on the structure and thermodynamics of classical fluids

The structure of the surface of pure liquids

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