Chemical thermodynamics

Summary

Chemical thermodynamics is the study of the interrelation of heat and work with chemical reactions or with physical changes of state within the confines of the laws of thermodynamics. Chemical thermodynamics involves not only laboratory measurements of various thermodynamic properties, but also the application of mathematical methods to the study of chemical questions and the spontaneity of processes. The structure of chemical thermodynamics is based on the first two laws of thermodynamics. Starting from the first and second laws of thermodynamics, four equations called the "fundamental equations of Gibbs" can be derived. From these four, a multitude of equations, relating the thermodynamic properties of the thermodynamic system can be derived using relatively simple mathematics. This outlines the mathematical framework of chemical thermodynamics. History In 1865, the German physicist Rudolf Clausius, in his Mechanical Theory of Heat, suggested that the principles of the

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A genome-scale metabolic model of Saccharomyces cerevisiae that integrates expression constraints and reaction thermodynamics

Vassily Hatzimanikatis, Maria Masid Barcon, Ljubisa Miskovic, Mohammad Omid Oftadeh, Pierre Guy Rémy Salvy

Eukaryotic organisms play an important role in industrial biotechnology, from the production of fuels and commodity chemicals to therapeutic proteins. To optimize these industrial systems, a mathematical approach can be used to integrate the description of multiple biological networks into a single model for cell analysis and engineering. One of the most accurate models of biological systems include Expression and Thermodynamics FLux (ETFL), which efficiently integrates RNA and protein synthesis with traditional genome-scale metabolic models. However, ETFL is so far only applicable for E. coli. To adapt this model for Saccharomyces cerevisiae, we developed yETFL, in which we augmented the original formulation with additional considerations for biomass composition, the compartmentalized cellular expression system, and the energetic costs of biological processes. We demonstrated the ability of yETFL to predict maximum growth rate, essential genes, and the phenotype of overflow metabolism. We envision that the presented formulation can be extended to a wide range of eukaryotic organisms to the benefit of academic and industrial research. Formulating metabolic networks mathematically can help researchers study metabolic diseases and optimize the production of industrially important molecules. Here, the authors propose a framework that allows to model eukaryotic metabolism considering gene expression and thermodynamic constraints.

NATURE PORTFOLIO2021

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We demonstrate biogas upgrading towards full CO2 conversion in mild conditions in a three-step reactor system using Ru- and Ni-based catalysts. In each of the three reactor stages, the temperature is carefully controlled, thus optimizing the reaction thermodynamics and kinetics, resulting in a maximized global CO2 conversion. At ambient pressure, 92% conversion can be achieved over a commercial Ru/Al2O3 catalyst at a space velocity of 2 L/h/gcat in every stage. At 2 bar conversion is enhanced to above 99%. It is possible to substitute the Ru-based catalyst in the first stage with a cheaper Ni-based catalyst, shifting the first-stage temperature to higher values forming also CO. CO has a positive effect on the following step since CO is converted to CH4 in the CO methanation reaction. In this way, it is possible to achieve the same final conversion compared to the Ru-operated reactor system using Ni in the first reactor stage.

2020

The Bases of Chemical Thermodynamics, Volume 2

Michael Graetzel, Pierre Infelta

Chemical reactions and chemical equilibria. Thermodynamics of ideal and real solutions. Statistical Mechanics, microcanonical ensemble, canonical ensemble.

Universal Publishers2000