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## Full-Text Articles in Physics

Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song

#### Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song

*Chemistry Publications*

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (*δ*), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δ*μ*) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory ...

A Molecular Debye-Hückel Theory And Its Applications To Electrolyte Solutions: The Size Asymmetric Case, Tiejen Xiao, Xueyu Song

#### A Molecular Debye-Hückel Theory And Its Applications To Electrolyte Solutions: The Size Asymmetric Case, Tiejen Xiao, Xueyu Song

*Chemistry Publications*

A molecular Debye-Hückel theory for electrolyte solutions with size asymmetry is developed, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. As the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential as well ...