ﻻ يوجد ملخص باللغة العربية
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits depend crucially on this thermodynamic parameter. When performing simulations in the canonical ensemble as the crystalline phase is deposited the solution is depleted of solutes. This unavoidable modification of the thermodynamic conditions leads to significant artifact. Here we adopt the idea of the constant chemical potential molecular dynamics approach of Perego et al. [J. Chem. Phys. 2015, 142, 144113] to the study of nucleation. Our method allows determining the crystal nucleus size and nucleation rates at constant supersaturation. As an example we study the homogeneous nucleation of sodium chloride from its supersaturated aqueous solution.
Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, which range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects,
Accurate prediction of a gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues to be an active area of research. Here, we extend the idea of constant c
Within the reweighting approach, one has the freedom to choose the Monte Carlo action so that it provides a good overlap with the finite-mu measure but remains simple to simulate. We explore several choices of action in the regime of small mu. Simula
We provide the most accurate results for the QCD transition line so far. We optimize the definition of the crossover temperature $T_c$, allowing for its very precise determination, and extrapolate from imaginary chemical potential up to real $mu_B ap
A quantitative understanding of the evaporative drying kinetics and nucleation rates of aqueous based aerosol droplets is important for a wide range of applications, from atmospheric aerosols to industrial processes such as spray drying. Here, we int