The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value

Abstract

In this paper, we examine the crystallization tendency for two quasi-real systems, which differ exclusively in the dipole moment's value. The main advantage of the studied system is the fact that despite that their structures are entirely identical, they exhibit different physical properties. Hence, the results obtained for one of the proposed model systems cannot be scaled to reproduce the results for another corresponding system, as it can be done for simple model systems, where structural differences are modeled by the different parameters of the intermolecular interactions. Our results show that both examined systems exhibit similar stability behavior below the melting temperature. This finding is contrary to the predictions of the classical nucleation theory, which suggests a significantly higher crystallization tendency for a more polar system. Our studies indicate that the noted discrepancies are caused by the kinetic aspect of the classical nucleation theory, which overestimates the role of diffusion in the nucleation process.

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…With information on the dipole moment, the strength of interaction for studied complexes can be predicted. 49 Using the ωB97X-D functional, we calculated the dipole moment for all studied systems in the gas state. The magnitude of the charge and the distance between the centers of the positive and negative charges in a system can be related to the distance between the absorbate and the adsorbent.…”

Yttrium- and zirconium-decorated Mg12O12–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH2N2) gas

“…Minimum energy congurations were carried out via optimization. [61][62][63][64][65][66] Table 4 presents the calculated adsorption energy values for the investigated system. The adsorption energy values of −4.817 eV and −7.422 eV obtained for CH 2 N 2 @YMgO (CY1) and CH 2 N 2 @ZrMgO (CZ1), respectively, depict negative adsorption enthalpies.…”

Role of anisotropy in understanding the molecular grounds for density scaling in dynamics of glass-forming liquids

“…The first already studied representative of the quasi-real molecules is the rhomb-like molecule (RM) [121,[146][147][148][149][150][151][152][153]. The RM consists of the four identical atoms arranged in the rhombus shape in the way that the one diagonal is two times longer than the second one, which provides evident structural anisotropy of the molecule (see figure 5(a)).…”