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Crystals
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Crystal Nucleation Kinetics
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Crystal Nucleation Kinetics

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (1 August 2019) | Viewed by 9479

Special Issue Editor

Prof. Pavel Demo

E-Mail Website
Guest Editor
1. Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic
2. Faculty of Civil Engineering, Czech Technical University in Prague, Prague, Czech Republic
Interests: thermodynamics; statistical physics; nonlinear dynamics; theory of nucleation; crystal growth; nanotechnologies

Special Issue Information

Dear Colleagues,

Over the past years there has been great progress toward the utilization of advanced (nano)technologies to prepare new generation materials with indispensable application potentials in our complex society.

In the processing of such tailored materials a variety of phase transitions (solidification, CVD, crystallization, condensation, etc.) play an essential role. The phase transformation scenarios are very similar. Due to sufficiently massive fluctuations, submicroscopic domains (clusters) of a new phase are formed within the metastable parent phase via nucleation. Advances in the understanding of the nucleation mechanisms allow us to influence the reordering processes of the initial structure resulting in a material with the required physico-chemical properties.

It seems to be important to collect research results in the field of nucleation in a compact, structured manner in order to extend the knowledge of basic research in materials science. Therefore, we invite researchers to submit their papers to the Special Issue of Crystals entitled “Crystal Nucleation Kinetics”. Manuscripts may address any aspects of this topic. Besides original articles, we also encourage the submission of review papers on the recent progress and future prospects of nucleation kinetics models. Potential topics for this Special Issue will include, but are not strictly limited, to the following:

  • classical nucleation theory
  • kinetic nucleation models
  • nucleation in confined (small) systems
  • non-isothermal nucleation kinetics
  • nucleation kinetics in multicomponent systems
  • nucleation on strongly curved or atomic rough surfaces
  • nucleation processes in atmosphere
  • nucleation of nanocrystalline diamonds
  • nucleation in specific systems (e.g. pharmaceutical)

Prof. Pavel Demo
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Published Papers (3 papers)

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Research

12 pages, 5992 KiB  
Article
A Study on the Effect of Ceramic Polishing Powder on the Nucleation and Growth of Hydrates in Cement Paste
by Liquan Wang, Ziyang Liu, Shida Xu, Xiaowei Ouyang, Dong Ouyang, Chujie Jiao and Yong Zhang
Crystals 2019, 9(10), 545; https://doi.org/10.3390/cryst9100545 - 22 Oct 2019
Cited by 8 | Viewed by 2510
Abstract
The production of cement leads to a large amount of CO2 emission. Using industrial waste slag, such as ceramic polishing powder (PP), to replace part of Portland cement can reduce the pollution caused by the cement industry and solid waste disposal. In [...] Read more.
The production of cement leads to a large amount of CO2 emission. Using industrial waste slag, such as ceramic polishing powder (PP), to replace part of Portland cement can reduce the pollution caused by the cement industry and solid waste disposal. In order to use PP as a replacement for cement, its effects on the properties of cement paste need to be clarified. In this study, the effect of PP on the nucleation and growth of hydrates in cement paste at very early ages was investigated. Quartz was used as a reference. The interactions of their surface with various ions in cement paste solution, which has an important effect on the nucleation and growth of hydrates, were studied by using the zeta potential test. The morphology of the nucleus and crystal of hydrates was investigated by using SEM. The zeta potential measurements showed that the affinity of the surface of PP and quartz to ions in the pore solution of cement paste is similar. The image of SEM indicated that there is also not much difference in the crystallization of hydrates on the surfaces of PP and quartz. These evidences suggested that PP has similar surface charge properties as quartz, and its effects on the properties of cement paste are the same as that of quartz. From the viewpoint of the effect on very early hydration, PP can be used in cement paste, similar to quartz power. Full article
(This article belongs to the Special Issue Crystal Nucleation Kinetics)
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14 pages, 3447 KiB  
Article
Computational Study on Homogeneous Melting of Benzene Phase I
by Kenji Mochizuki
Crystals 2019, 9(2), 84; https://doi.org/10.3390/cryst9020084 - 5 Feb 2019
Cited by 2 | Viewed by 2920
Abstract
Molecular-dynamics simulations are used for examining the microscopic details of the homogeneous melting of benzene phase I. The equilibrium melting temperatures of our model were initially determined using the direct-coexistence method. Homogeneous melting at a higher temperature is achieved by heating a defect- [...] Read more.
Molecular-dynamics simulations are used for examining the microscopic details of the homogeneous melting of benzene phase I. The equilibrium melting temperatures of our model were initially determined using the direct-coexistence method. Homogeneous melting at a higher temperature is achieved by heating a defect- and surfacefree crystal. The temperature-dependent potential energy and lattice parameters do not indicate a premelting phase even under superheated conditions. Further, statistical analyses using induction times computed from 200 melting trajectories were conducted, denoting that the homogeneous melting of benzene occurs stochastically, and that there is no intermediate transient state between the crystal and liquid phases. Additionally, the critical nucleus size is estimated using the seeding approach, along with the local bond order parameter. We found that the large diffusive motion arising from defect migration or neighbor-molecule swapping is of little importance during nucleation. Instead, the orientational disorder activated using the flipping motion of the benzene plane results in the melting nucleus. Full article
(This article belongs to the Special Issue Crystal Nucleation Kinetics)
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16 pages, 2251 KiB  
Article
Modelling of the Polymorph Nucleation Based on Classical Nucleation Theory
by Lie-Ding Shiau
Crystals 2019, 9(2), 69; https://doi.org/10.3390/cryst9020069 - 28 Jan 2019
Cited by 10 | Viewed by 3652
Abstract
To elucidate the relative nucleation rates of different polymorphs, a competitive kinetic model is developed based on classical nucleation theory to describe the time evolution of two different polymorphic cluster size distributions controlled by the association and dissociation of the solute molecules during [...] Read more.
To elucidate the relative nucleation rates of different polymorphs, a competitive kinetic model is developed based on classical nucleation theory to describe the time evolution of two different polymorphic cluster size distributions controlled by the association and dissociation of the solute molecules during polymorph nucleation. Although there is only one type of the solute molecules, the agglomerated solute clusters are divided into two types–A form and B form, which resemble the structures and morphologies of the different mature polymorphs and eventually lead to the formation of two polymorphic crystals. A dissociation kernel is incorporated into the proposed model to account for gradual dissolution of the solute clusters smaller than a critical nucleus size due to the thermodynamic instability. By fitting the experimental induction period data and the final measured weight fractions of eflucimibe polymorphs with the proposed model, the association and dissociation rate constants for two polymorphs are determined. The developed model is satisfactory to explain the competitive mechanism of polymorph nucleation for eflucimibe that B form dominates at higher supersaturation while A form dominates at lower supersaturation. The results also indicate that A form is more stable than B form with a transition energy of 3.1 kJ/mole at 35 °C. Full article
(This article belongs to the Special Issue Crystal Nucleation Kinetics)
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