Molecular Interaction Volume Model Research Articles

Prediction of the Mixing Enthalpies of Binary Liquid Alloys By Molecular Interaction Volume Model

The mixing enthalpies of 23 binary liquid alloys are calculated by molecular interaction volume model (MIVM), which is a two-parameter model with the partial molar infinite dilute mixing enthalpies. The predicted values are in agreement with the experimental data and then indicate that the model is reliable and convenient.

Prediction of the Mixing Enthalpies of the Al-Cu-Ni-Zr Quaternary Alloys by the Molecular Interaction Volume Model

The mixing enthalpies of the Al-Cu-Ni-Zr quaternary alloys are calculated by the molecular interaction volume model (MIVM) using only the coordination numbers and the binary infinite dilute enthalpies. The average relative error and the average standard deviation of prediction are ±19.6 pct and ±7.5 kJ/mol, respectively. The results calculated with the optimal interaction parameters are ±14.0 pct and ±4.4 kJ/mol. The results indicate that the model is reliable and convenient.

Prediction of activities of three components in the ternary molten slag CaO-FeO-SiO2 by the molecular interaction volume model

In this article, a novel thermodynamic model—the molecular interaction volume model (MIVM)—was employed to predict the activities of three components in the ternary molten slag CaO-FeO-SiO2 at different temperatures. The results show that the predicted values of activity of CaO and SiO2 are in reasonable agreement with the experimental data in a range of lower concentrations, which are about xCaO<0.2 for CaO and about xSiO2=0.15 to 0.50 for SiO2 at 1823 K, respectively, and that the predicted values of activity of FeO are in good agreement with the experimental data in a range of entire concentrations at 1623, 1823, and 1873 K. This shows that MIVM is an alternative for the estimation of activity coefficients of all components in a ternary molten slag, where its activity data are absent or their accuracies are questionable only when its sub-binary activities are known and reasonably reliable.

Molecular entity vacancy model

A novel molecular entity vacancy model was proposed to describe thermodynamic properties in a multicomponent solution system using its binary interaction parameters only. A derivation of the model for its general expression has been shown in detail. Under some special conditions, this model may be reduced to Flory–Huggins equation, Wilson equation and non-random two liquids (NRTL) equation as well as molecular interaction volume model (MIVM), respectively, and can be verified by Gibbs–Duhem equation, and can express thermodynamic properties of partially miscible systems. The predicted activities are in good agreement with experimental data of some liquid alloys. The results show that the model is of better predictability and reliability because it has a certain physical basis.

Prediction of thermodynamic properties of the C–Fe–Co–Ni solid solutions by binary infinite dilute activity coefficients

Abstract A novel molecular interaction volume model proposed by the author can be used to describe the thermodynamic properties of a multicomponent solid solution system using its binary interaction parameters only. A derivation of the model for a common quaternary system has been shown as a compensation of its general expression. The predicted activity coefficients from the model are in good agreement with the experimental data of the C–Fe–Co–Ni solid solution. It shows that the model is of better predictability and reliability in comparison with a fourth-degree polynomial formulism because it has a good physical basis.

A comparison of the molecular interaction volume model with the subregular solution model in multicomponent liquid alloys

The molecular interaction volume model (MIVM) is a two-parameter model, meaning it can predict the thermodynamic properties in a multicomponent liquid alloy system using only the coordination numbers calculated from the ordinary physical quantities of pure liquid metals and the related binary infinite dilute activity coefficients, γ ∞ i and γ ∞ j , which avoids somewhat adjustable fitting for the binary parameters of B ji and B ij. In comparison with the subregular solution model (SRSM), the prediction effect of the MIVM is of better stability and safety because it has a good physical basis.

Prediction of the thermodynamic properties of solutes in Pb-based dilute solutions

The coordination numbers in the Molecular Interaction Volume Model (MIVM) can be calculated from common physical quantities for pure metals. A significant advantage of the model lies in its ability to predict thermodynamic properties of solutes in Pb-based dilute solutions using only binary infinite dilute activity coefficients, and the predicted values are in good agreement with the experimental data for Pb-based dilute solutions. This shows that the model is reliable, convenient and economic.

Prediction of the thermodynamic properties of quaternary liquid alloys by modified coordination equation

The coordination numbers in the molecular interaction volume model (MIVM) can be calculated from common physical quantities of pure metals. A significant advantage of the model lies in its ability to predict thermodynamic properties of quaternary liquid alloys using only binary infinite dilute activity coefficients, and the predicted values are in good agreement with the experimental data of quaternary liquid alloys, which show that the model is reliable, convenient and economic.

Prediction of the thermodynamic properties of quinary liquid alloys by modified coordination equation

The coordination numbers in the Molecular Interaction Volume Model (MIVM) can be calculated from the common physical quantities of pure matters. A significant advantage of the model lies in its ability to predict the thermodynamic properties of quinary liquid alloys using only the binary infinite dilute activity coefficients. The predicted values are in good agreement with the experimental data of quinary liquid alloys, which show that the model is reliable, convenient and economic.

Distillation under moderately high vacuum, illustrated by the vacuum distillation of zinc from lead

Based on the molecular interaction volume model (MIVM), the vapor–liquid phase equilibrium of Sn–Sb alloy was calculated, which was used to predict the element distribution of Sn–Sb alloy between vapor and liquid phase during vacuum distillation. A central composite design (CCD) was used to optimize the process parameters influencing the content of Sn in liquid phase and the direct yield of Sn. The studied parameters were distillation temperature, feeding materials and soaking time. Two quadratic mathematical model equations were derived for predicting the content of Sn in liquid phase and the direct yield of Sn. The analysis of variance (ANOVA) shown that distillation temperature was the most significant factor affecting the separation of Sn–Sb alloy. In the process optimization, while the direct yield of Sn equal to 92%, the maximum content of Sn in liquid phase should be 99.66 wt.% under the conditions of 1531 K, 137 g and 46 min. The confirmation test values of 91.22% and 99.43 wt.% were fair agreement with the predicted data, which demonstrated that these models were very good and can be used for parameter optimization in vacuum distillation.