Related papers: Thermodynamic modeling of the LiCl-KCl-LaCl$_3$ sy…
Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and…
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…
Based on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in terms of the Gibbs excess free energy. A…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…
In framework of linear $\sigma$-model (LSM) with three quark flavors, the chiral phase-diagram at finite temperature and density is investigated. At temperatures higher than the critical temperature ($ T_c $), we added to LSM the gluonic…
Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
Using quasiparticle models and imposing thermodynamic consistency, lattice data for the equation of state of deconfined QCD can be mapped to finite chemical potential. We consider a refinement of existing simple massive quasiparticle models…
A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its complexity and computational cost. In some situations, it is worthwhile to add additional…
Analogous to the aqueous solution where the pH of the solvent affects its multiple behaviors, the Lewis acidity-basicity of molten salts also greatly influences their thermophysical and thermochemical properties. In the study, we develop…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Huckel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for 3D…
We propose a novel quasiparticle interpretation of the equation of state of deconfined QCD at finite temperature. Using appropriate thermal masses, we introduce a phenomenological parametrization of the onset of confinement in the vicinity…
NJL-type effective models represent a low-energy realization of QCD and incorporate pertinent aspects such as chiral symmetry and its spontaneous breaking, the center symmetry in the heavy-quark limit as well as the axial anomaly. One such…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…
Chemical thermodynamic models of solvent and solute activities predict the equilibrium behaviour of aqueous solutions. How-ever, these models are semi-empirical. They represent micro-scale ion and solvent behaviours that control the…