Thermodynamic quantities

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260p dangsovu 20-10-2023 4 4   Download

The moment method in the statistical dynamics is used to study the thermodynamic properties of metals taking into account the anharmonicity effects of the lattice vibrations. The effective pair potentials work well for the calculations of metals. For obtaining better agreement of the thermodynamic quantities of metals like Nb, the many body potentials derived from the microscopic electronic theory are used. The theoretical calculations of the thermodynamic properties are in good agreement with the corresponding experimental results.

9p runordie5 04-07-2022 9 3   Download

The kinetic pathway of oxidation of crotyl alcohol by sodium salt of N -chloro-4-methylbenzene sulphonamide (chloramine-T) in acidic and alkaline medium has been studied. The speciation of chloramine-T has been made to suggest a proper and reasonable reaction mechanism. The thermodynamic quantities such as activation energy and activation entropy are evaluated in acidic as well as in catalysed alkaline medium. An anticipated reaction mechanism has been suggested.

21p tudichquannguyet 29-11-2021 12 1   Download

Lecture General Chemistry 1 - Chapter 5: Thermochemistry. After studying this section will help you understand: interconvert energy units,; distinguish between the system and the surroundings in thermodynamics; calculate internal energy from heat and work and state sign conventions of these quantities,...

23p diepchilang 26-08-2021 23 1   Download

Consider an ideal gas system consisting of a large number of particles. The nature of the macroscopic system could not be described in detail. It could only be described in terms of averages, i.e. only the mean values of the thermodynamic quantities characteristic of the medium of the macro system. The average values of the thermodynamic quantities characterizing the macroscopic state of the system such as state equation, free energy, the internal energy, etc. could be calculated by Boltzman distribution function.

7p trinhthamhodang1218 18-03-2021 8 1   Download

A variety of experimental realizations of binary atomic Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition from a mixture into phase separation as the boson-fermion interaction increases.

18p vioregon2711 19-02-2021 8 1   Download

Thermodynamic quantities such as mean nearest neighbor distance, free energy, isothermal and adiabatic compressibilities, isothermal and adiabatic elastic modulus, thermal expansion coefficient, heat capacities at constant volume and constant pressure, and entropy of binary interstitial alloys with a body-centered cubic (BCC) structure with a very small concentration of interstitial atoms are derived using the statistical moment method.

10p tamynhan5 10-12-2020 15 3   Download

The analytic expressions of thermodynamic quantities such as the Helmholtz free energy, the internal energy, the entropy, the molar heat capacity at constant volume for molecular cryocrystals of N2 type with face-centered cubic (FCC) and hexagonal close-packed (HCP) structures in harmonic, classical and anharmonic approximations are obtained by combining the statistical moment method (SMM) and the self-consistent field method (SCFM).

10p tamynhan5 10-12-2020 9 1   Download

On the basis of results obtained in the previous paper, by combining the statistical moment method and the self-consistent field method, the thermodynamic quantities for molecular cryocrystals of nitrogen type such as solid a-N2, a-CO, CO2 and N2O with face-centered cubic (FCC) structure and solid B-N2 with hexagonal close packed (HCP) structure are calculated.

8p tamynhan9 02-12-2020 15 2   Download

Numerical calculations of the quantities were performed for Fe and W thin films and found to be in good and reasonable agreement with other theoretical results and experimental data. This research proves that thermal expansion coefficients of thin films approach the values of bulk when thin film is about 70 nm thick.

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The theoretical results are applied to interstitial alloy AuSi. In the case when the concentration of interstitial atoms is equal to zero, we obtain the thermodynamic quantities of the main metal and the numerical results for alloy AuSi give the numerical results for Au.

10p tamynhan9 02-12-2020 9 2   Download

In this paper, the moment method in statistical dynamics (SMM) is used to study the thermodynamic quantities of AlyGa1-yAs/GaAs systems taking into account the anharmonicity effects of lattice vibrations. The nearest neighbor distance, lattice parameter, isothermal bulk modulus, specific heats at the constant volume and pressure of AlyGa1-yAs/GaAs systems are calculated as functions of the temperature and concentration of Al by using the many-body potential.

8p tamynhan9 02-12-2020 11 2   Download

Some thermodynamic quantities of ZrxCe1-xO2/CeO2 systems are investigated by using the moment method in statistical dynamics taking into account the anharmonicity effects of lattice vibrations. The analytic expression of the Gibbs free energy, Helmholtz free energy, and specific heats at the constant volume of ZrxCe1-xO2/CeO2 systems are obtained.

11p tamynhan9 02-12-2020 12 1   Download

Thermodynamic properties of rare-earth metals have been studied using staistical moment method. The analytic expressions of the Helmholtz free energy and thermodynamic quantities were obtained. Present SMM results of nearest neighbor distance, linear thermal expansion coefficient and specific heats at constant pressure for Th and Ce metals are compared with the experimental results.

7p tamynhan8 04-11-2020 11 1   Download

Different models contained graphene layer are studied via molecular dynamics simulation. Models are heated up from 50K to 8000K via Tersoff and Lennard-Jones potentials to have an entire picture about the evolution of graphene layer in the models upon heating. Various thermodynamic quantities, structural characteristics, and the occurrence of liquidlike atoms are studied, such as, the total energy per atom, the heat capacity per atom, the radial distribution functions, and the appearance of liquid atoms upon heating. The phase transition exhibits the first order.

12p nguyenxuankha_bevandan 14-08-2020 19 1   Download

The moment method in statistical dynamics is used to study the equation of state and thermodynamic properties of the bcc metals taking into account the anharmonicity effects of the lattice vibrations and hydrostatic pressures. The explicit expressions of the lattice constant, thermal expansion coefficient, and the specific heats of the bcc metals are derived within the fourth order moment approximation.

16p 12120609 01-06-2020 12 0   Download

We have investigated the thermodynamic properties of the cubic zirconia ZrO2 using the statistical moment method in the statistical physics. The free energy, thermal lattice expansion coefficient, specific heats at the constant volume and those at the constant pressure, CV and CP , are derived in closed analytic forms in terms of the power moments of the atomic displacements.

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The thermodynamic properties of the metal thin film with face-centered cubic structure at zero pressure are investigated using the statistical moment method (SMM), including the anharmonicity effects of thermal lattice vibrations. The Helmholtz free energy, linear thermal expansion coefficients, specific heats at the constant volume and those at the constant pressure, CV and Cp are derived in closed analytic forms in terms of the power moments of the atomic displacements.

12p thuyliebe 12-10-2018 22 0   Download

The explicit expressions of the lattice constant, thermal expansion coefficient, and specific heats at the constant volume and those at the constant pressure, CV and CP of the metal thin films are derived in closed analytic forms in terms of the power moments of the atomic displacements. The thermodynamic quantities of Au, Ag, Cu and Al metal thin films are calculated as a function of the temperature and pressure, and they are in good agreement with the corresponding results obtained from other theoretical calculations and experimental values.

15p thuyliebe 09-10-2018 23 1   Download

The temperature is increased from 50 K to 5500 K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as the radial distribution functions the Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and the ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior.

10p thuyliebe 08-10-2018 20 1   Download