The Establishment of Thermodynamic Model for Ti Bearing Steel-Slag Reaction and Discuss

A thermodynamic model for seven CaO-MgO-BaO-CaF2-SiO2-Al2O3-TiO2 ladle slags based on the Ion and Molecule Coexistence theory (IMCT) is establishment and validated by the experiment results at 1873K. The calculated activity of SiO2, Al2O3 and TiO2 in the slag can be approved by the experiment results and the IMCT model used in this study is reasonable. Then the influence factors such as the mass ratio of CaO to SiO2 (C/S ratio) ranging from 1 to 10, the mass ratio of CaO to Al2O3 (C/A ratio) ranging from 1 to 2.5, TiO2 content (wt pct) ranging from 0 to 30, BaO content (wt pct) ranging from 0 to 30 are investigated based on the thermodynamic calculating results. The raise of C/S ratio, TiO2 content and BaO content in the slag can increase the molar Gibbs energy change (ΔG) of Ti reacted with SiO2 and Al2O3 or Al reacted with SiO2. The effect of C/A ratio on the molar Gibbs energy change (ΔG) of Ti reacted with SiO2 and Al2O3 or Al reacted with SiO2 was less. Finally, the slag with higher C/S ratio and TiO2 content and appropriate BaO content can weaken the reaction between Ti and SiO2 or Al2O3 in the slag.

dGPredictor: Automated fragmentation method for metabolic reaction free energy prediction and de novo pathway design

Group contribution (GC) methods are conventionally used in thermodynamics analysis of metabolic pathways to estimate the standard Gibbs energy change (ΔrG′o) of enzymatic reactions from limited experimental measurements. However, these methods are limited by their dependence on manually curated groups and inability to capture stereochemical information, leading to low reaction coverage. Herein, we introduce an automated molecular fingerprint-based thermodynamic analysis tool called dGPredictor that enables the consideration of stereochemistry within metabolite structures and thus increases reaction coverage. dGPredictor has comparable prediction accuracy compared to existing GC methods and can capture Gibbs energy changes for isomerase and transferase reactions, which exhibit no overall group changes. We also demonstrate dGPredictor’s ability to predict the Gibbs energy change for novel reactions and seamless integration within de novo metabolic pathway design tools such as novoStoic for safeguarding against the inclusion of reaction steps with infeasible directionalities. To facilitate easy access to dGPredictor, we developed a graphical user interface to predict the standard Gibbs energy change for reactions at various pH and ionic strengths. The tool allows customized user input of known metabolites as KEGG IDs and novel metabolites as InChI strings (https://github.com/maranasgroup/dGPredictor).

Correlation Between Reduced Mass and Gibbs Energy Change of Reaction

<p>The correlation between the Gibbs free energy change of reaction and the reduced mass was clarified. In the case of bond formation reactions, the computed Gibbs energy change of reaction increased in the positive direction as the reduced mass increased. In the case of dissociation equilibrium reactions, such as the dissociation of tetrahedral carbonyl addition compound, the computed Gibbs energy change of reaction also increased in the positive direction as the reducing mass increased, but the extent of the change was smaller than in the case of bond formation reactions. The results were in good agreement with those derived from the relationship between yield and reduced mass, indicating that was originated from the correlation between the Gibbs energy change and the reduced mass.</p>

Correlation Between Reduced Mass and Gibbs Energy Change of Reaction

<p>The correlation between the Gibbs free energy change of reaction and the reduced mass was clarified. In the case of bond formation reactions, the computed Gibbs energy change of reaction increased in the positive direction as the reduced mass increased. In the case of dissociation equilibrium reactions, such as the dissociation of tetrahedral carbonyl addition compound, the computed Gibbs energy change of reaction also increased in the positive direction as the reducing mass increased, but the extent of the change was smaller than in the case of bond formation reactions. The results were in good agreement with those derived from the relationship between yield and reduced mass, indicating that was originated from the correlation between the Gibbs energy change and the reduced mass.</p>