Condensed-phase relative Gibbs free energy and E/Z descriptors for 2-acetylthiophene and 2-acetylthiophene-N1-phenyl thiosemicarbazones

Building on the previous chapter, this chapter examines gas phase chemical equilibrium, and the equilibrium constant. This chapter takes a rigorous, yet very clear, ‘first principles’ approach, expressing the total Gibbs free energy of a reaction mixture at any time as the sum of the instantaneous Gibbs free energies of each component, as expressed in terms of the extent-of-reaction. The equilibrium reaction mixture is then defined as the point at which the total system Gibbs free energy is a minimum, from which concepts such as the equilibrium constant emerge. The chapter also explores the temperature dependence of equilibrium, this being one example of Le Chatelier’s principle. Finally, the chapter links thermodynamics to chemical kinetics by showing how the equilibrium constant is the ratio of the forward and backward rate constants. We also introduce the Arrhenius equation, closing with a discussion of the overall effect of temperature on chemical equilibrium.

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Specific heat at constant pressure, enthalpy and Gibbs free energy of boron nitride (BN) using q-deformed exponential-type potential

Physica B Condensed Matter ◽

10.1016/j.physb.2021.412940 ◽

2021 ◽

Vol 613 ◽

pp. 412940 ◽

Cited By ~ 1

Author(s):

M. Habibinejad ◽

R. Khordad ◽

A. Ghanbari

Keyword(s):

Free Energy ◽

Boron Nitride ◽

Specific Heat ◽

Gibbs Free Energy ◽

Exponential Type ◽

Constant Pressure ◽

Type Potential

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Response to “Comment on ‘The Gibbs free energy of cavity formation in a diverse set of solvents’” [J. Chem. Phys. 154, 187101 (2021)]

The Journal of Chemical Physics ◽

10.1063/5.0051746 ◽

2021 ◽

Vol 154 (18) ◽

pp. 187102

Author(s):

Igor Sedov

Keyword(s):

Free Energy ◽

Gibbs Free Energy ◽

Chem Phys ◽

Cavity Formation

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Extended Gibbs Free Energy and Laplace Pressure of Ordered Hexagonal Close-Packed Spherical Particles: A Wettability Study

Langmuir ◽

10.1021/acs.langmuir.1c00343 ◽

2021 ◽

Author(s):

Amir Bayat ◽

Mahdi Ebrahimi ◽

Saeed Rahemi Ardekani ◽

Esmaiel Saievar Iranizad ◽

Alireza Zaker Moshfegh

Keyword(s):

Free Energy ◽

Gibbs Free Energy ◽

Laplace Pressure ◽

Spherical Particles ◽

Hexagonal Close Packed

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First-Principles Study of Mechanical and Thermodynamic Properties of Binary and Ternary CoX (X = W and Mo) Intermetallic Compounds

Materials ◽

10.3390/ma14061404 ◽

2021 ◽

Vol 14 (6) ◽

pp. 1404

Author(s):

Yunfei Yang ◽

Changhao Wang ◽

Junhao Sun ◽

Shilei Li ◽

Wei Liu ◽

...

Keyword(s):

Free Energy ◽

Thermodynamic Properties ◽

Gibbs Free Energy ◽

Density Functional ◽

Vibrational Entropy ◽

Functional Theory ◽

Lattice Constants ◽

The Density Functional Theory ◽

Ductile Behavior ◽

Pseudo Potential

In this study, the structural, elastic, and thermodynamic properties of DO19 and L12 structured Co3X (X = W, Mo or both W and Mo) and μ structured Co7X6 were investigated using the density functional theory implemented in the pseudo-potential plane wave. The obtained lattice constants were observed to be in good agreement with the available experimental data. With respect to the calculated mechanical properties and Poisson’s ratio, the DO19-Co3X, L12-Co3X, and μ-Co7X6 compounds were noted to be mechanically stable and possessed an optimal ductile behavior; however, L12-Co3X exhibited higher strength and brittleness than DO19-Co3X. Moreover, the quasi-harmonic Debye–Grüneisen approach was confirmed to be valid in describing the temperature-dependent thermodynamic properties of the Co3X and Co7X6 compounds, including heat capacity, vibrational entropy, and Gibbs free energy. Based on the calculated Gibbs free energy of DO19-Co3X and L12-Co7X6, the phase transformation temperatures for DO19-Co3X to L12-Co7X6 were determined and obtained values were noted to match well with the experiment results.

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