Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools

Prebiotic Vitamin B3 Synthesis in Carbonaceous Planetesimals

“…where T is the temperature, R is the ideal gas constant, and s sat is the ideal saturated solubility in water in units of $${mol\ {L}^{-1}}$$ , assuming infinite dilution and that Henry's law applies [126] . We used measured temperature‐dependent solubilities of nicotinamide in water [127] and fit the data with a polynomial of second degree as a simple approximation of the temperature dependence.…”

A method for predicting the entropy and Gibbs free energy of ICl and BrCl gases based on an improved Hulburt-Hirschfelder potential

“…Entropy has a wide variety of applications in physics and chemistry, including dissolution [19,20], phase transition [21,22], adsorption [23,24], fluorescence microscopy [25], synthesis of materials [26], and protein activity [27,28]. The Gibbs free energy is an important physical quantity, which plays an important role in chemical reaction [29][30][31], phase equilibrium problems [32][33][34][35], adsorption process [36][37][38][39] and so on.…”

Systematic selection of chemical fingerprint features improves the Gibbs energy prediction of biochemical reactions

“…Thermodynamic data provide useful information to constrain the functional repertoire of metabolic networks from their structures (Ataman and Hatzimanikatis, 2015; Beard et al , 2004; Held and Sadowski, 2016; Toure and Dussap, 2016). With advances in the characterization of the metabolome, thus, increasingly important becomes the role of thermodynamics in functional analysis of the endogenous metabolism of organisms (Feist et al , 2007; Großkopf and Soyer, 2016; Henry et al , 2006; Kümmel et al , 2006) and metabolic engineering for natural product biosynthesis (Carbonell et al , 2014; Kuwahara et al , 2016; Lee et al , 2012; Nielsen, 1998; Yim et al , 2011).…”