Helmholtz free energy of an anharmonic crystal to O(λ4). IV. Thermodynamic properties of Kr and Xe for the Lennard-Jones, Morse, and Rydberg potentials

1985 ◽  
Vol 32 (4) ◽  
pp. 2513-2521 ◽  
Author(s):  
R. C. Shukla ◽  
F. Shanes
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Helmholtz Free Energy ◽  
Anharmonic Crystal ◽  
Lennard Jones

Ion-Electron Interaction Contribution to the Helmholtz Free Energy for Fully Ionized Hydrogen Plasma

2012 ◽  
Vol 229-231 ◽  
pp. 991-994
Author(s):  
Xing Rong Zheng ◽  
Chun Ling Tian ◽  
Na Wu ◽  
Bo Wu ◽  
Xiao Bing Wang
Keyword(s):  
Free Energy ◽  
Low Temperature ◽  
Thermodynamic Properties ◽  
High Pressures ◽  
Helmholtz Free Energy ◽  
Hydrogen Plasma ◽  
Padé Approximant ◽  
Electron Interaction ◽  
Pade Approximant ◽  
Interaction Contribution

The Padé approximation is a very important description of thermodynamic properties of fully ionized hydrogen at high pressures and temperatures. By comparing of several reported Padé approximants via calculation of the ion-electron interaction contribution to the Helmholtz free energy of the fully ionized hydrogen plasma, we find that Padé approximant proposed by Stolzman gives an unphysical odd local minimal appears at low temperature( ), and gradually fade away with the increase of temperature, implying a prominent limit of low temperature. While Chabrier et al. developed a more reasonable Padé approximant for the contribution of ion-electron interaction on the Helmholtz free energy. Analyses on isotherm curves indicate that the thermodynamic properties of the ion-electron interaction contribution to the Helmholtz free energy described by the revised Padé approximant is very stable at all temperatures and pressures without any unphysical effects at low temperatures.

Helmholtz free energy of an anharmonic crystal toO(λ4). II

1974 ◽  
Vol 10 (8) ◽  
pp. 3660-3666 ◽  
Author(s):  
R. C. Shukla ◽  
L. Wilk
Keyword(s):  
Free Energy ◽  
Helmholtz Free Energy ◽  
Anharmonic Crystal

The Chemistry Model of Ion-Ion Interaction Energy of Full Ionized Hydrogen Plasma

2014 ◽  
Vol 989-994 ◽  
pp. 779-782
Author(s):  
Li Shuai Guo ◽  
Xing Rong Zheng ◽  
Zhi Rong Wu
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
High Temperatures ◽  
Helmholtz Free Energy ◽  
Hydrogen Plasma ◽  
Fortran Program ◽  
Quantum Statistical Theory ◽  
Quantum Statistical ◽  
Sensitive Parameters ◽  
Interaction Contribution

The ion-ion interaction contribution to the Helmholtz free energy is one of thermodynamic properties which discribing full ionized hydrogen plasma. Based quantum statistical theory and its simulation results to construct the free energy model of statistical mechanics, it is great significant to understand the properties of full ionized hydrogen plasma under high temperatures and pressures. Using Fortran program, we calculated the isotherms with some sensitive parameters, making comparison between our results and the formers. We find that former formula proposed by Chabrier appears variation at ultra-high temperatures ( > Κ ), implying a prominent limit of low temperature, while we developed a more reasonable formula of the ion-ion interaction contribution to the Helmholtz free energy. Analyses on isotherm curves indicate that the thermodynamic properties of the ion-ion interaction contribution to the Helmholtz free energy described by our approximant is very stable at all temperatures and pressures without any unphysical effects at low temperatures.

scholarly journals Molecular simulation of adsorption from dilute solutions.

2005 ◽  
Vol 52 (3) ◽  
pp. 685-689 ◽  
Author(s):  
Werner Billes ◽  
Rupert Tscheliessnig ◽  
Johann Fischer
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Helmholtz Free Energy ◽  
Local Density ◽  
Molecular Simulations ◽  
Potential Of Mean Force ◽  
Bulk Solution ◽  
Dilute Solutions ◽  
Lennard Jones ◽  
The Mean

Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.

Theoretical study of thermodynamic properties for SmAlO3 under the effects of pressure and temperature

2018 ◽  
Vol 32 (23) ◽  
pp. 1850247 ◽  
Author(s):  
Ghulam Mustafa ◽  
Ahmad Afaq ◽  
Najm Ul Aarifeen ◽  
Muhammad Asif ◽  
Jamil Ahmad ◽  
...  
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Internal Energy ◽  
Debye Temperature ◽  
Density Functional ◽  
Helmholtz Free Energy ◽  
Coefficient Of Thermal Expansion ◽  
Temperature Limit ◽  
Debye Model

In the present paper, we have investigated SmAlO3 for their thermodynamic properties under effect of pressure and temperature by employing density functional theory (DFT) and quasi-harmonic Debye model. The various thermodynamic properties like Bulk Modulus, entropy, internal energy, Helmholtz free energy, Debye temperature, coefficient of thermal expansion, Grüneisen parameter and heat capacities of the ternary alloy are calculated. We found that Bulk Modulus, Debye temperature and Helmholtz free energy have decreasing trend with rise of temperature while their values have increasing behavior with rise of pressure. The internal energy of the system almost remains same with variation in pressure but temperature effectively increasing it. Our results are in good agreement with available data at low-temperature limit.

scholarly journals Investigation of some basic thermodynamic properties of Na-K alloy

BIBECHANA ◽  
2021 ◽  
Vol 18 (2) ◽  
pp. 1-8
Author(s):  
Rajesh C Malan ◽  
Aditya M Vora
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Local Field ◽  
Alkali Metals ◽  
Helmholtz Free Energy ◽  
Correlation Effect ◽  
The Other ◽  
Pseudopotential Theory ◽  
Local Field Correction ◽  
Energy Components

Investigation of thermodynamic of liquid binary alloys using pseudopotential theory is reported. The potential suggested by Fiolhais et al. with its individual parameters is used for the entire calculation. A transferability of the potential from the solid to liquid medium is achieved for the presently reported binary alloy. The internal energy components, Helmholtz free energy, entropy, and total energy at various proportions of the participating alkali metals are included in the study. The comparison with the other data has been shown in the present article. Exchange and correlation effect is also tested with the help of various local field correction functions. BIBECHANA 18 (2) (2021) 1-8

Ab initio study of thermodynamic properties of bulk zinc-blende CdS: Comparing the LDA and GGA

2018 ◽  
Vol 32 (20) ◽  
pp. 1850207 ◽  
Author(s):  
Fatemeh Badieian Baghsiyahi ◽  
Arsalan Akhtar ◽  
Mahboubeh Yeganeh
Keyword(s):  
Free Energy ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Internal Energy ◽  
Density Functional ◽  
Helmholtz Free Energy ◽  
Constant Volume ◽  
Grüneisen Parameter ◽  
Zinc Blende

In the present study, we have investigated the phonon and thermodynamic properties of bulk zinc-blende CdS by first-principle calculations within the density functional theory (DFT) and the density functional perturbation theory (DFPT) method using the quasi harmonic approximation (QHA). We calculated the phonon dispersion at several high symmetry directions, density of phonon state, temperature dependence feature of Helmholtz free energy (F), internal energy, bulk modulus, constant-volume specific heat, entropy, coefficient of the volume thermal expansion and Grüneisen parameter estimated with the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation potential and compared them with each other. For internal energy, Helmholtz free energy, constant volume heat capacity and phonon entropy the LDA and GGA results are very similar. But, the LDA gives lattice constants that are smaller than GGA while phonon frequencies, bulk modulus and cohesive energies are larger. On the other hand, the results obtained through the GGA approximation for the coefficient of the volume thermal expansion and Grüneisen parameter are larger than those obtained from LDA.

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