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Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis.

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Title: Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis.
Authors: O'Connor, James P. D., Cook, Joanne L., Stott, Ian P., Masters, Andrew J., Avendaño, Carlos
Source: Journal of Chemical Physics; 11/21/2023, Vol. 159 Issue 19, p1-10, 10p
Subject Terms: THERMODYNAMICS, DENSITY functional theory, FUNCTIONAL analysis, RADIAL distribution function, EQUATIONS of state, VAPOR-liquid equilibrium, DENSITY of states
Abstract: There is an ever increasing use of local density dependent potentials in the mesoscale modeling of complex fluids. Questions remain, though, about the dependence of the thermodynamic and structural properties of such systems on the cutoff distance used to calculate these local densities. These questions are particularly acute when it comes to the stability and structure of the vapor/liquid interface. In this article, we consider local density dependent potentials derived from an underlying van der Waals equation of state. We use simulation and density functional theory to examine how the bulk thermodynamic and interfacial properties vary with the cutoff distance, rc, used to calculate the local densities. We show quantitatively how the simulation results for bulk thermodynamic properties and vapor–liquid equilibrium approach the van der Waals limit as rc increases and demonstrate a scaling law for the radial distribution function in the large rc limit. We show that the vapor–liquid interface is stable with a well-defined surface tension and that the interfacial density profile is oscillatory, except for temperatures close to critical. Finally, we show that in the large rc limit, the interfacial tension is proportional to rc and, therefore, unlike the bulk thermodynamic properties, does not approach a constant value as rc increases. We believe that these results give new insights into the properties of local density dependent potentials, in particular their unusual interfacial behavior, which is relevant for modeling complex fluids in soft matter. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis.
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  Data: Journal of Chemical Physics; 11/21/2023, Vol. 159 Issue 19, p1-10, 10p
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  Data: <searchLink fieldCode="DE" term="%22THERMODYNAMICS%22">THERMODYNAMICS</searchLink><br /><searchLink fieldCode="DE" term="%22DENSITY+functional+theory%22">DENSITY functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22FUNCTIONAL+analysis%22">FUNCTIONAL analysis</searchLink><br /><searchLink fieldCode="DE" term="%22RADIAL+distribution+function%22">RADIAL distribution function</searchLink><br /><searchLink fieldCode="DE" term="%22EQUATIONS+of+state%22">EQUATIONS of state</searchLink><br /><searchLink fieldCode="DE" term="%22VAPOR-liquid+equilibrium%22">VAPOR-liquid equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22DENSITY+of+states%22">DENSITY of states</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: There is an ever increasing use of local density dependent potentials in the mesoscale modeling of complex fluids. Questions remain, though, about the dependence of the thermodynamic and structural properties of such systems on the cutoff distance used to calculate these local densities. These questions are particularly acute when it comes to the stability and structure of the vapor/liquid interface. In this article, we consider local density dependent potentials derived from an underlying van der Waals equation of state. We use simulation and density functional theory to examine how the bulk thermodynamic and interfacial properties vary with the cutoff distance, r<subscript>c</subscript>, used to calculate the local densities. We show quantitatively how the simulation results for bulk thermodynamic properties and vapor–liquid equilibrium approach the van der Waals limit as r<subscript>c</subscript> increases and demonstrate a scaling law for the radial distribution function in the large r<subscript>c</subscript> limit. We show that the vapor–liquid interface is stable with a well-defined surface tension and that the interfacial density profile is oscillatory, except for temperatures close to critical. Finally, we show that in the large r<subscript>c</subscript> limit, the interfacial tension is proportional to r<subscript>c</subscript> and, therefore, unlike the bulk thermodynamic properties, does not approach a constant value as r<subscript>c</subscript> increases. We believe that these results give new insights into the properties of local density dependent potentials, in particular their unusual interfacial behavior, which is relevant for modeling complex fluids in soft matter. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1063/5.0171331
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        Text: English
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        PageCount: 10
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      – SubjectFull: THERMODYNAMICS
        Type: general
      – SubjectFull: DENSITY functional theory
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      – SubjectFull: FUNCTIONAL analysis
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      – SubjectFull: RADIAL distribution function
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      – SubjectFull: EQUATIONS of state
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      – SubjectFull: VAPOR-liquid equilibrium
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      – SubjectFull: DENSITY of states
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      – TitleFull: Local density dependent potentials for an underlying van der Waals equation of state: A simulation and density functional theory analysis.
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              Text: 11/21/2023
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              Y: 2023
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