Structural anomalies of fluids: Origins in second and higher coordination shells

dc.contributor.utaustinauthorKrekelberg, William P.|Ganesan, Venkaten_US
dc.contributor.utaustinauthorTruskett, Thomas M.en_US
dc.creatorKrekelberg, William P.en_US
dc.creatorMittal, Jeetainen_US
dc.creatorGanesan, Venkaten_US
dc.creatorTruskett, Thomas M.en_US
dc.date.accessioned2017-07-18T20:09:58Z
dc.date.available2017-07-18T20:09:58Z
dc.date.issued2008-04en_US
dc.description.abstractCompressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in their thermodynamic and transport properties, while isochoric cooling (or strengthening of attractive interactions) can have a similar effect on fluids of particles with short-range attractions. Recent simulation studies by Yan [Phys. Rev. E 76, 051201 (2007)] on the former type of system and Krekelberg [J. Chem. Phys. 127, 044502 (2007)] on the latter provide examples where such structural anomalies can be related to specific changes in second and more distant coordination shells of the radial distribution function. Here, we confirm the generality of this microscopic picture through analysis, via molecular simulation and integral equation theory, of coordination shell contributions to the two-body excess entropy for several related model fluids which incorporate different levels of molecular resolution. The results suggest that integral equation theory can be an effective and computationally inexpensive tool for assessing, based on the pair potential alone, whether new model systems are good candidates for exhibiting structural (and hence thermodynamic and transport) anomalies.en_US
dc.description.departmentChemical Engineeringen_US
dc.description.sponsorshipen_US
dc.identifierdoi:10.15781/T2K64B82M
dc.identifier.citationKrekelberg, William P., Jeetain Mittal, Venkat Ganesan, and Thomas M. Truskett. "Structural anomalies of fluids: Origins in second and higher coordination shells." Physical Review E 77, no. 4 (2008): 041201.en_US
dc.identifier.doi10.1103/PhysRevE.77.041201en_US
dc.identifier.issn1539-3755en_US
dc.identifier.urihttp://hdl.handle.net/2152/61104
dc.language.isoEnglishen_US
dc.relation.ispartofUT Faculty/Researcher Worksen_US
dc.relation.ispartofserialPhysical Review Een_US
dc.rightsAdministrative deposit of works to Texas ScholarWorks: This works author(s) is or was a University faculty member, student or staff member; this article is already available through open access or the publisher allows a PDF version of the article to be freely posted online. The library makes the deposit as a matter of fair use (for scholarly, educational, and research purposes), and to preserve the work and further secure public access to the works of the University.en_US
dc.rights.restrictionopenen_US
dc.subjectfunctional-group contributionsen_US
dc.subjectuniversal scaling lawen_US
dc.subjectrandom closeen_US
dc.subjectpackingen_US
dc.subjectmolecular-dynamicsen_US
dc.subjectattractive colloidsen_US
dc.subjecthard-spheresen_US
dc.subjectliquiden_US
dc.subjectwateren_US
dc.subjectfree-energyen_US
dc.subjectmodelen_US
dc.subjectentropyen_US
dc.titleStructural anomalies of fluids: Origins in second and higher coordination shellsen_US
dc.typeArticleen_US

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