Flattening of organic molecules under pressure
The different conformations of molecular compounds play important roles in biochemistry and organic solid-state technology. Hydrostatic pressure has been applied to para-quaterphenyl to probe its mole...
The different conformations of molecular compounds play important roles in biochemistry and organic solid-state technology. Hydrostatic pressure has been applied to para-quaterphenyl to probe its mole...
Calculation of heat capacities and entropies of metal halides with quantum chemical methods
Statistical thermodynamics and quantum chemistry are combined to evaluate the temperature dependence of heat capacities Cp and entropies S for metal halides. Density functional calculations are used t...
Statistical thermodynamics and quantum chemistry are combined to evaluate the temperature dependence of heat capacities Cp and entropies S for metal halides. Density functional calculations are used t...
The heat capacity of the restricted primitive model electrolyte
J. Chem. Phys. 114, 5468 (2001); doi:10.1063/1.1359769
Issue Date: 1 April 2001
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The constant-volume heat capacity, CV(T,
), of the restricted primitive model (RPM) electrolyte is considered in the vicinity of its critical point. It is demonstrated that, despite claims, recent simulations for finite systems do not convincingly indicate the absence of a divergence in CV(T,)—which would point to non-Ising-type criticality. The strong qualitative difference between CV for the RPM and for a Lennard-Jones fluid is shown to result from the low critical density of the former. If one considers the theoretically preferable configurational heat-capacity density, CV/V, the finite-size results for the two systems display qualitatively similar behavior on near-critical isotherms. ©2001 American Institute of Physics.
), of the restricted primitive model (RPM) electrolyte is considered in the vicinity of its critical point. It is demonstrated that, despite claims, recent simulations for finite systems do not convincingly indicate the absence of a divergence in CV(T,)—which would point to non-Ising-type criticality. The strong qualitative difference between CV for the RPM and for a Lennard-Jones fluid is shown to result from the low critical density of the former. If one considers the theoretically preferable configurational heat-capacity density, CV/V, the finite-size results for the two systems display qualitatively similar behavior on near-critical isotherms. ©2001 American Institute of Physics.
| History: | Received 13 November 2000; accepted 8 February 2001 |
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http://link.aip.org/link/?JCPSA6/114/5468/1 |
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