scholarly journals Constant-volume heat capacity in a near-critical fluid from Monte Carlo simulations

2004 ◽  
Vol 121 (18) ◽  
pp. 8956-8959 ◽  
Author(s):  
Christopher D. Daub ◽  
Philip J. Camp ◽  
G. N. Patey
Keyword(s):  
Heat Capacity ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Constant Volume ◽  
Volume Heat

ON THE CALCULATION OF THE HEAT CAPACITY IN PATH INTEGRAL MONTE CARLO SIMULATIONS

1992 ◽  
Vol 03 (02) ◽  
pp. 337-346 ◽  
Author(s):  
D. MARX ◽  
P. NIELABA ◽  
K. BINDER
Keyword(s):  
Heat Capacity ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Path Integral ◽  
General Relation ◽  
Absolute Magnitude ◽  
Computational Effort ◽  
Imaginary Time ◽  
Time Dimension ◽  
Path Integral Monte Carlo

In Path Integral Monte Carlo simulations the systems partition function is mapped to an equivalent classical one at the expense of a temperature-dependent Hamiltonian with an additional imaginary time dimension. As a consequence the standard relation linking the heat capacity Cv to the energy fluctuations, <E2>−<E>2, which is useful in standard classical problems with temperature-independent Hamiltonian, becomes invalid. Instead, it gets replaced by the general relation [Formula: see text] for the intensive heat capacity estimator; β being the inverse temperature and the subscript P indicates the P-fold discretization in the imaginary time direction. This heatcapacity estimator has the advantage of being based directly on the energy estimatorand thus requires no extra computational effort and is suited for extensive phase diagramstudies. As an example, numerical results are presented for a two-dimensional fluid withinternal magnetic quantum degrees of freedom. We discuss in detail origin and consequences of the excess term. Due to the subtraction of two relatively large contributions ofsimilar absolute magnitude a large statistical effort would be necessary for very accurateheat capacity estimates.

Verification of the calculation of the constant-volume heat capacity difference of substances in the liquid and gas phases from the temperature dependence of heat of vaporization

1983 ◽  
Vol 48 (8) ◽  
pp. 2141-2146
Author(s):  
Věra Uchytilová ◽  
Václav Svoboda
Keyword(s):  
Heat Capacity ◽  
Temperature Dependence ◽  
Constant Volume ◽  
Heat Of Vaporization ◽  
Gas Phases ◽  
Volume Heat ◽  
Pure Substances ◽  
The Difference ◽  
Heats Of Vaporization ◽  
The Ideal

The possibilities were verified of the proposed method for calculating the difference between constant-volume heat capacities of liquids and gases in the ideal state from known data on the volumetric behaviour and temperature dependence of heats of vaporization of pure substances.

Phase transitions in free water nanoparticles. Theoretical modeling of [H2O]48 and [H2O]118

2015 ◽  
Vol 17 (16) ◽  
pp. 10532-10537 ◽  
Author(s):  
Aleš Vítek ◽  
René Kalus
Keyword(s):  
Heat Capacity ◽  
Monte Carlo ◽  
Phase Transitions ◽  
Monte Carlo Simulations ◽  
Free Water ◽  
Theoretical Modeling ◽  
Parallel Tempering ◽  
Two Dimensional ◽  
Histogram Method

Classical parallel-tempering Monte Carlo simulations of [H2O]48 and [H2O]118 have been performed in the isothermal–isobaric ensemble and a two-dimensional multiple-histogram method has been used to calculate the heat capacity of the two clusters.

Constant-volume heat capacity at glass transition

2013 ◽  
Vol 577 ◽  
pp. 299-302 ◽  
Author(s):  
M.B. Tang ◽  
W.H. Wang ◽  
L. Xia ◽  
J.T. Zhao
Keyword(s):  
Heat Capacity ◽  
Glass Transition ◽  
Constant Volume ◽  
Volume Heat
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