TITLE

Extensions of the quasi-Gaussian entropy theory

AUTHOR(S)
Amadei, A.; Apol, M. E. F.
PUB. DATE
February 1997
SOURCE
Journal of Chemical Physics;2/1/1997, Vol. 106 Issue 5, p1893
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents the quasi-Gaussian entropy theory in a comprehensive and consistent way, introducing a derivation of the theory suited for application to molecular systems as well as multiphase systems. System definition; Definition of reference states and excess properties; Potential energy distribution; Thermodynamic master equation; Conjugated pressure equation.
ACCESSION #
4148983

 

Related Articles

  • Application of the quasi-Gaussian entropy theory to molecular dynamics simulations of.... Roccatano, D.; Amadei, A. // Journal of Chemical Physics;10/15/1998, Vol. 109 Issue 15, p6358 

    Examines the use of the quasi-Gaussian entropy theory to model the thermodynamic properties of Lennard-Jones fluids. Temperature dependence of the internal energy, pressure and isochoric heat capacity of the fluid; Observation on the gamma state level of the theory; Combination of the theory...

  • Memory and entropy in cis–trans isomerization. Statman, D.; Robinson, G. W. // Journal of Chemical Physics;7/15/1985, Vol. 83 Issue 2, p655 

    We present here some molecular dynamics results concerning the role of frequency-dependent friction in the barrier crossing problem. Friction along the reaction coordinate can be about a factor of 2 less than that for the bulk solvent. Another effect that has been found to cause disagreement...

  • Study on liquid–vapor interface of water. I. Simulational results of thermodynamic properties and orientational structure. Matsumoto, Mitsuhiro; Kataoka, Yosuke // Journal of Chemical Physics;3/1/1988, Vol. 88 Issue 5, p3233 

    Molecular dynamics simulations have been carried out for liquid–vapor interface of water and also of Lennard-Jones system. Surface tension and surface excess energy are calculated, from which surface excess entropy is evaluated. These thermodynamic quantities suggest the existence of some...

  • Molecular dynamics calculation of free energy. Lutsko, J. F.; Wolf, D.; Yip, S. // Journal of Chemical Physics;5/15/1988, Vol. 88 Issue 10, p6525 

    The results of a systematic study of a recently proposed method by Frenkel and Ladd for calculating free energies via molecular dynamics are reported. Internal measures of the error, the effect of varying parameters, and comparison of the relative computational efficiency of the method compared...

  • A resolution for the enigma of a liquid's configurational entropy-molecular kinetics relation. Johari, G. P.; Johari, G.P. // Journal of Chemical Physics;5/22/2000, Vol. 112 Issue 20 

    The literature data on the entropy and heat capacity of 33 glass-forming liquids have been used to examine the validity of the Adam-Gibbs relation between a liquid's configurational entropy, S[sub conf], and its molecular kinetics. The critical entropy, s[sub c][sup *], of k[sub B] ln 2...

  • Flory exponent of the chain of the expanding polyion gel. Sasaki, Shigeo; Ojima, Hiroaki; Yataki, Kumi; Maeda, Hiroshi // Journal of Chemical Physics;6/22/1995, Vol. 102 Issue 24, p9694 

    A theory to describe the swelling behavior of polyion gels is presented on the basis of de Gennes theory for the conformational entropy of chains under traction and ideal Donnan approximation combined with the counterion condensation of polyelectrolytes for the osmotic expansion force. The Flory...

  • Orientational correlations and entropy in liquid water. Lazaridis, Themis; Karplus, Martin // Journal of Chemical Physics;9/8/1996, Vol. 105 Issue 10, p4294 

    The molecular pair correlation function in water is a function of a distance and five angles. It is here separated into the radial distribution function (RDF), which is only a function of distance, and an orientational distribution function (ODF), which is a function of the five angles for each...

  • Inherent structures and nonequilibrium dynamics of one-dimensional constrained kinetic models: A comparison study. Crisanti, A.; Ritort, F.; Rocco, A.; Sellitto, M.; Sallitto, M. // Journal of Chemical Physics;12/15/2000, Vol. 113 Issue 23 

    We discuss the relevance of the Stillinger and Weber approach to the glass transition investigating the nonequilibrium behavior of models with nontrivial dynamics, but with simple equilibrium properties. We consider a family of 1D constrained kinetic models, which interpolates between the...

  • Dynamics of a stretched nonlinear polymer chain. Febbo, M.; Milchev, A.; Rostiashvili, V.; Dimitrov, D.; Vilgis, T. A. // Journal of Chemical Physics;10/21/2008, Vol. 129 Issue 15, p154908 

    We study the relaxation dynamics of a coarse-grained polymer chain at different degrees of stretching by both analytical means and numerical simulations. The macromolecule is modeled as a string of beads, connected by anharmonic springs, subject to a tensile force applied at the end monomer of...

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