TITLE

The configurational entropy of mixing of interstitials solid solutions

AUTHOR(S)
Garcés, Jorge
PUB. DATE
April 2010
SOURCE
Applied Physics Letters;4/19/2010, Vol. 96 Issue 16, p161904
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A simple and general expression for the configurational entropy of mixing of multicomponent interstitials solid solutions is deduced based on a probabilistic approach to compute the configurational entropy. The good agreement obtained with previous experimental and theoretical works based on Monte Carlo and partial configurational entropy calculations in binary systems show that the expression is suitable to be used as a reference state to compute the excess thermodynamic functions in multicomponent interstitials solid solutions. The results show that the configurational entropy can be computed to a high degree of accuracy in some systems without the use of a computer.
ACCESSION #
49807508

 

Related Articles

  • Calculation of the entropy of random coil polymers with the hypothetical scanning Monte Carlo method. White, Ronald P.; Meirovitch, Hagai // Journal of Chemical Physics;12/1/2005, Vol. 123 Issue 21, p214908 

    Hypothetical scanning Monte Carlo (HSMC) is a method for calculating the absolute entropy S and free energy F from a given MC trajectory developed recently and applied to liquid argon, TIP3P water, and peptides. In this paper HSMC is extended to random coil polymers by applying it to...

  • Excess entropy and structural transitions in a two-dimensional square-shoulder fluid. Singh, Murari; Hongjun Liu; Kumar, Sanat K.; Ganguly, Abir; Chakravarty, Charusita // Journal of Chemical Physics;2/21/2010, Vol. 132 Issue 7, p074503 

    Metropolis Monte Carlo simulations on the square-shoulder fluid of Malescio and Pellicane are used to trace the temperature dependent excess entropy, the heat capacity, and configurational energy along several isochores, including those for which mechanically stable zero-temperature structures...

  • The velocity distribution function in direct simulation Monte Carlo method with an application to extended thermodynamics. Marino, Luca // Physics of Fluids;Mar2003, Vol. 15 Issue 3, p662 

    A numerical experiment is carried out to prove the difference between the value of the kinetic temperature and that of the thermodynamic temperature in a gas in the presence of molecular transport. As a reference situation the velocity distribution function is evaluated between two concentric...

  • Statistical mechanical theory for the structure of steady state systems: Application to a Lennard-Jones fluid with applied temperature gradient. Attard, Phil // Journal of Chemical Physics;10/15/2004, Vol. 121 Issue 15, p7076 

    The constrained entropy and probability distribution are given for the structure that develops in response to an applied thermodynamic gradient, as occurs in driven steady state systems. The theory is linear but is applicable to gradients with arbitrary spatial variation. The phase space...

  • Can Water Clusters Ionize HCl under the Conditions of Arctic Stratosphere? 1. Intermolecular Interactions. Shevkunov, S. V. // Colloid Journal;Mar/Apr2004, Vol. 66 Issue 2, p216 

    Pseudopotential model was constructed to simulate the H3O+(H2O)nCl– clusters at room and stratosphere temperatures using the Monte Carlo method. Numerical values of interaction parameters were restored from the experimental data on the free energy and entropy of vapor nucleation on ions...

  • Hydrophobicity within the three-dimensional Mercedes-Benz model: Potential of mean force. Dias, Cristiano L.; Hynninen, Teemu; Ala-Nissila, Tapio; Foster, Adam S.; Karttunen, Mikko // Journal of Chemical Physics;2/14/2011, Vol. 134 Issue 6, p065106 

    We use the three-dimensional Mercedes-Benz model for water and Monte Carlo simulations to study the structure and thermodynamics of the hydrophobic interaction. Radial distribution functions are used to classify different cases of the interaction, namely, contact configurations, solvent...

  • Unbiased estimate of statistical entropy of hydrological series. Davletgaliev, S. // Russian Meteorology & Hydrology;Dec2014, Vol. 39 Issue 12, p828 

    Studied is the dependence of the entropy on the series of annual runoff on the number of observation years. Plotted are nomograms for estimating the unbiased value of the entropy depending on the number of observation years and number of gradations. Nomograms are plotted from the simulated...

  • A Monte Carlo method for simulating associating fluids. Busch, N. A.; Wertheim, M. S.; Chiew, Y. C.; Yarmush, M. L. // Journal of Chemical Physics;8/15/1994, Vol. 101 Issue 4, p3147 

    We present association biased Monte Carlo (ABMC), a Monte Carlo method, which is ergodic, microscopically reversible, and specifically designed to simulate associating fluids with long-ranged center-to-center interactions. The canonical ensemble (NVT) algorithm biases sampling to regions of...

  • Cubatic liquid-crystalline behavior in a system of hard cuboids. John, Bettina S.; Stroock, Abraham; Escobedo, Fernando A. // Journal of Chemical Physics;5/15/2004, Vol. 120 Issue 19, p9383 

    The lyotropic phase behavior of cuboidal particles was investigated via Monte Carlo simulations. Hard cubes were approximated by suitably shaped clusters of hard spheres. Changes in concentration and structure of the system were monitored as a function of osmotic pressure P* (imposed in...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics