Equilibrium analysis of CH 4 , CO , CO 2 , H 2 O , H 2 , C mixtures in C–H–O atom space using Gibbs free energy global minimization

AIChE Journal ◽  
2020 ◽  
Vol 67 (1) ◽  
Author(s):  
Demetrios Chaconas ◽  
Patricia Pichardo ◽  
Ioannis V. Manousiouthakis ◽  
Vasilios I. Manousiouthakis
Keyword(s):  
Free Energy ◽  
Gibbs Free Energy ◽  
Equilibrium Analysis ◽  
Global Minimization

Global Gibbs Free Energy Minimization in Reactive Systems via Harmony Search

2012 ◽  
Vol 10 (1) ◽  
Author(s):  
Adrian Bonilla-Petriciolet ◽  
Ma. del Rosario Moreno-Virgen ◽  
Juan Jose Soto-Bernal
Keyword(s):  
Free Energy ◽  
Phase Equilibrium ◽  
Gibbs Free Energy ◽  
Chemical Equilibrium ◽  
Equilibrium Problems ◽  
Harmony Search ◽  
Reactive Systems ◽  
Optimization Method ◽  
Global Minimization ◽  
Equilibrium Calculations

Phase equilibrium calculations in systems subject to chemical reactions play a major role in the design of reactive separation schemes including chemical reaction engineering. Basically, these calculations involve the global minimization of Gibbs free energy constrained by the material balances and chemical equilibrium restrictions. However, Gibbs free energy function is non-convex, highly non-linear with many decision variables, and may have several local minimums including trivial and nonphysical solutions. In these conditions, conventional numerical methods are not suitable for solving reactive phase equilibrium problems. Recently, there has been a significant and increasing interest in the development of global strategies for reliably solving reactive phase equilibrium problems subject. Harmony search (HS) is a global stochastic optimization method, which has been conceptualized using the musical process of searching for a perfect state of harmony. Until now, HS has been successfully applied to solve various engineering and optimization problems. However, there are few studies concerning the application of this optimization method for chemical engineering calculations. To the best of our knowledge, the performance of HS for solving reactive phase equilibrium problems has not yet been reported. Therefore, this paper introduces the application of HS-based algorithms to the constrained global minimization of Gibbs free energy in reactive systems. Specifically, we have studied the performance of three variants of HS in reactive phase equilibrium calculations. Our results are useful to identify the capabilities and relative strengths of HS with respect to other stochastic optimization methods for the simultaneous calculation of physical and chemical equilibrium.

Chemical equilibrium and chemical kinetics

2018 ◽  
Author(s):  
Dennis Sherwood ◽  
Paul Dalby
Keyword(s):  
Free Energy ◽  
Equilibrium Constant ◽  
Gibbs Free Energy ◽  
Chemical Kinetics ◽  
Chemical Equilibrium ◽  
First Principles ◽  
Effect Of Temperature ◽  
Total System ◽  
Free Energies

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.

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

Langmuir ◽  
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

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

Materials ◽  
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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