Special Issue "Advances in Computer Simulation Studies on Crystal Growth"

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

Deadline for manuscript submissions: closed (20 December 2016)

Special Issue Editor

Guest Editor
Dr. Hiroki Nada

Environmental Management Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Japan
Website | E-Mail
Interests: molecular simulations; potential models; crystal growth mechanisms; morphology controls; polymorphism; surfaces and interfaces; ice and water; biomineralization; antifreeze proteins; functional molecules

Special Issue Information

Dear Colleagues,

Crystals are indispensable in our daily lives and in our technology. Many kinds of crystallized products, such as salt, sugar, and fat crystals, are used in cooking. Electronic devices are made from semiconductor crystals. Crystals play an important role in both life and the global environment. Living organisms produce mineral crystals to keep biogenic activity. Snow and ice crystals formed in nature play a crucial role in climate change. For most of the topics related to crystals, which include the above examples, crystal growth is an important research area.
Owing to recent progress in the performance of computers, studies on crystal growth using comuputer simulations have become increasingly important. Using computer simulations, we can analyze and predict various aspects of crystal growth process, such as growth mechanisms and nucleation mechanisms, as well as the structures and dynamics of surfaces and interfaces, and pattern formation.
The current Special Issue of Crystals provides a unique forum for discussion and presentation of recent advances in computer simulation studies on crystal growth. Scientists and Engineers working in the related fields are invited to present their work in this issue.
The topics summarized under the keywords should be considered only as examples. The volume is open for any advanced topics related to Computer Simulations on Crystal Growth.

Dr. Hiroki Nada
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 papers will be 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 1000 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.

Keywords

  • Computer simulation
  • Molecular dynamics simulation
  • Monte Carlo simulation
  • First-principles simulation
  • Phase-field simulation
  • Crystal growth
  • Nucleation
  • Surface and interface
  • Pattern formation

Published Papers (9 papers)

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Research

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Open AccessFeature PaperArticle In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach
Crystals 2017, 7(10), 288; doi:10.3390/cryst7100288
Received: 27 June 2017 / Revised: 14 September 2017 / Accepted: 18 September 2017 / Published: 25 September 2017
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Abstract
Solution crystallization and dissolution are of fundamental importance to science and industry alike and are key processes in the production of many pharmaceutical products, special chemicals, and so forth. The ability to predict crystal growth and dissolution rates from theory and simulation alone
[...] Read more.
Solution crystallization and dissolution are of fundamental importance to science and industry alike and are key processes in the production of many pharmaceutical products, special chemicals, and so forth. The ability to predict crystal growth and dissolution rates from theory and simulation alone would be of a great benefit to science and industry but is greatly hindered by the molecular nature of the phenomenon. To study crystal growth or dissolution one needs a multiscale simulation approach, in which molecular-level behavior is used to parametrize methods capable of simulating up to the microscale and beyond, where the theoretical results would be industrially relevant and easily comparable to experimental results. Here, we review the recent progress made by our group in the elaboration of such multiscale approach for the prediction of growth and dissolution rates for organic crystals on the basis of molecular structure only and highlight the challenges and future directions of methodic development. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms
Crystals 2017, 7(3), 86; doi:10.3390/cryst7030086
Received: 2 February 2017 / Revised: 8 March 2017 / Accepted: 9 March 2017 / Published: 15 March 2017
Cited by 4 | PDF Full-text (7052 KB) | HTML Full-text | XML Full-text
Abstract
Alkanes are important building blocks of organics, polymers and biomolecules. The conditions that lead to ordering of alkanes at interfaces, and whether interfacial ordering of the molecules leads to heterogeneous crystal nucleation of alkanes or surface freezing, have not yet been elucidated. Here
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Alkanes are important building blocks of organics, polymers and biomolecules. The conditions that lead to ordering of alkanes at interfaces, and whether interfacial ordering of the molecules leads to heterogeneous crystal nucleation of alkanes or surface freezing, have not yet been elucidated. Here we use molecular simulations with the united-atom OPLS and PYS alkane models and the mW water model to determine what properties of the surface control the interfacial orientation of alkane molecules, and under which conditions interfacial ordering results in homogeneous or heterogeneous nucleation of alkane crystals, or surface freezing above the melting point. We find that liquid alkanes present a preference towards being perpendicular to the alkane–vapor interface and more parallel to the alkane–water interface. The orientational order in the liquid is short-ranged, decaying over ~1 nm of the surface, and can be reversed by tuning the strength of the attractions between alkane and the molecules in the other fluid. We show that the strength of the alkane–fluid interaction also controls the mechanism of crystallization and the face of the alkane crystal exposed to the fluid: fluids that interact weakly with alkanes promote heterogeneous crystallization and result in crystals in which the alkane molecules orient perpendicular to the interface, while crystallization of alkanes in the presence of fluids, such as water, that interact more strongly with alkanes is homogeneous and results in crystals with the molecules oriented parallel to the interface. We conclude that the orientation of the alkanes at the crystal interfaces mirrors that in the liquid, albeit more pronounced and long-ranged. We show that the sign of the binding free energy of the alkane crystal to the surface, ΔGbind, determines whether the crystal nucleation is homogeneous (ΔGbind ≥ 0) or heterogeneous (ΔGbind < 0). Our analysis indicates that water does not promote heterogeneous crystallization of the alkanes because water stabilizes more the liquid than the crystal phase of the alkane, resulting in ΔGbind > 0. While ΔGbind < 0 suffices to produce heterogeneous nucleation, the condition for surface freezing is more stringent, ΔGbind < −2 γxl, where γxl is the surface tension of the liquid–crystal interface of alkanes. Surface freezing of alkanes is favored by their small value of γxl. Our findings are of relevance to understanding surface freezing in alkanes and to develop strategies for controlling the assembly of chain-like molecules at fluid interfaces. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle A Scheme for the Growth of Graphene Sheets Embedded with Nanocones
Crystals 2017, 7(2), 35; doi:10.3390/cryst7020035
Received: 16 November 2016 / Revised: 23 December 2016 / Accepted: 18 January 2017 / Published: 15 February 2017
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Abstract
Based on the monolayer growth mode of graphene sheets (2D crystal) by chemical vapor deposition (CVD) on a Cu surface, it should be possible to grow the 2D crystal embedded with single wall carbon nanocones (SWCNC) if nano-conical pits are pre-fabricated on the
[...] Read more.
Based on the monolayer growth mode of graphene sheets (2D crystal) by chemical vapor deposition (CVD) on a Cu surface, it should be possible to grow the 2D crystal embedded with single wall carbon nanocones (SWCNC) if nano-conical pits are pre-fabricated on the surface. However, a previous experiment showed that the growing graphene sheet can cross grain boundaries without bending, which seems to invalidate this route for growing SWCNCs. The criterion of Gibbs free energy was applied in the present work to address this issue, showing that the sheet can grow into the valley of a boundary if the boundary has a slope instead of a quarter-turn shape, and SWCNCs can be obtained by this route as long as the lower diameter of the pre-fabricated pit is larger than 1.6 nm and the deposition temperature is higher than 750 K. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle Atomistic Modelling of Si Nanoparticles Synthesis
Crystals 2017, 7(2), 54; doi:10.3390/cryst7020054
Received: 12 January 2017 / Revised: 5 February 2017 / Accepted: 8 February 2017 / Published: 13 February 2017
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Abstract
Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles—not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells
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Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles—not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells coated with a film of Si nanoparticles. The synthesis by a bottom-up approach based on condensation from low temperature plasma is a promising technique for the massive production of such nanoparticles, but the knowledge of the basic processes occurring at the atomistic level is still very limited. In this perspective, numerical simulations can provide fundamental information of the nucleation and growth mechanisms ruling the bottom-up formation of Si nanoclusters. We propose to model the low temperature plasma by classical molecular dynamics by using the reactive force field (ReaxFF) proposed by van Duin, which can properly describe bond forming and breaking. In our approach, first-principles quantum calculations are used on a set of small Si clusters in order to collect all the necessary energetic and structural information to optimize the parameters of the reactive force-field for the present application. We describe in detail the procedure used for the determination of the force field and the following molecular dynamics simulations of model systems of Si gas at temperatures in the range 2000–3000 K. The results of the dynamics provide valuable information on nucleation rate, nanoparticle size distribution, and growth rate that are the basic quantities for developing a following mesoscale model. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle Kinetics and Morphology of Flow Induced Polymer Crystallization in 3D Shear Flow Investigated by Monte Carlo Simulation
Crystals 2017, 7(2), 51; doi:10.3390/cryst7020051
Received: 2 January 2017 / Revised: 8 February 2017 / Accepted: 8 February 2017 / Published: 11 February 2017
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Abstract
To explore the kinetics and morphology of flow induced crystallization of polymers, a nucleation-growth evolution model for spherulites and shish-kebabs is built based on Schneider rate model and Eder model. The model considers that the spherulites are thermally induced, growing like spheres, while
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To explore the kinetics and morphology of flow induced crystallization of polymers, a nucleation-growth evolution model for spherulites and shish-kebabs is built based on Schneider rate model and Eder model. The model considers that the spherulites are thermally induced, growing like spheres, while the shish-kebabs are flow induced, growing like cylinders, with the first normal stress difference of crystallizing system being the driving force for the nucleation of shish-kebabs. A two-phase suspension model is introduced to describe the crystallizing system, which Finitely Extensible Non-linear Elastic-Peterlin (FENE-P) model and rigid dumbbell model are used to describe amorphous phase and semi-crystalline phase, respectively. Morphological Monte Carlo method is presented to simulate the polymer crystallization in 3D simple shear flow. Roles of shear rate, shear time and shear strain on the crystallization kinetics, morphology, and rheology are analyzed. Numerical results show that crystallization kinetics, morphology and rheology in shear flow are qualitatively in agreement with the theoretical, experimental and other numerical works which verifies the validity and effectiveness of our model and algorithm. To our knowledge, this is the first time that a model and an algorithm revealing the details of crystal morphology have been applied to the flow induced crystallization of polymers. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle Disassembly of Faceted Macrosteps in the Step Droplet Zone in Non-Equilibrium Steady State
Crystals 2017, 7(2), 42; doi:10.3390/cryst7020042
Received: 23 December 2016 / Revised: 29 January 2017 / Accepted: 2 February 2017 / Published: 8 February 2017
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Abstract
A Wulff figure—the polar graph of the surface tension of a crystal—with a discontinuity was calculated by applying the density matrix renormalization group method to the p-RSOS model, a restricted solid-on-solid model with a point-contact-type step–step attraction. In the step droplet zone in
[...] Read more.
A Wulff figure—the polar graph of the surface tension of a crystal—with a discontinuity was calculated by applying the density matrix renormalization group method to the p-RSOS model, a restricted solid-on-solid model with a point-contact-type step–step attraction. In the step droplet zone in this model, the surface tension is discontinuous around the (111) surface and continuous around the (001) surface. The vicinal surface of 4H-SiC crystal in a Si–Cr–C solution is thought to be in the step droplet zone. The dependence of the vicinal surface growth rate and the macrostep size n on the driving force Δ μ for a typical state in the step droplet zone in non-equilibrium steady state was calculated using the Monte Carlo method. In contrast to the known step bunching phenomenon, the size of the macrostep was found to decrease with increasing driving force. The detachment of elementary steps from a macrostep was investigated, and it was found that n satisfies a scaling function. Moreover, kinetic roughening was observed for | Δ μ | > Δ μ R , where Δ μ R is the crossover driving force above which the macrostep disappears. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessArticle Simulation of Polymer Crystallization under Isothermal and Temperature Gradient Conditions Using Particle Level Set Method
Crystals 2016, 6(8), 90; doi:10.3390/cryst6080090
Received: 28 June 2016 / Revised: 27 July 2016 / Accepted: 1 August 2016 / Published: 8 August 2016
Cited by 1 | PDF Full-text (13741 KB) | HTML Full-text | XML Full-text
Abstract
Morphological models for polymer crystallization under isothermal and temperature gradient conditions with a particle level set method are proposed. In these models, the particle level set method is used to improve the accuracy in studying crystal interaction. The predicted development of crystallinity during
[...] Read more.
Morphological models for polymer crystallization under isothermal and temperature gradient conditions with a particle level set method are proposed. In these models, the particle level set method is used to improve the accuracy in studying crystal interaction. The predicted development of crystallinity during crystallization under quiescent isothermal condition by our model is reanalyzed with the Avrami model, and good agreement between the predicted and theoretical values is observed. In the temperature gradient, the computer simulation results with our model are consistent with the experiment results in the literature. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Review

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Open AccessReview Computer Simulations of Crystal Growth Using a Hard-Sphere Model
Crystals 2017, 7(4), 102; doi:10.3390/cryst7040102
Received: 19 December 2016 / Revised: 26 March 2017 / Accepted: 29 March 2017 / Published: 4 April 2017
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Abstract
A review of computer simulation studies on crystal growth in hard-sphere systems is presented. A historical view on the crystallization of hard spheres, including colloidal crystallization, is given in the first section. Crystal phase transition in a system comprising particles without bonding is
[...] Read more.
A review of computer simulation studies on crystal growth in hard-sphere systems is presented. A historical view on the crystallization of hard spheres, including colloidal crystallization, is given in the first section. Crystal phase transition in a system comprising particles without bonding is difficult to understand. In the early days, therefore, many researchers did not accept such crystalline structures as crystals that should be studied in the field of crystal growth. In the last few decades, however, colloidal crystallization has drawn attention because in situ observations of crystallization process has become possible. Next, simulation studies of the crystal/fluid interface of hard spheres are also reviewed. Although colloidal crystallization has now been recognized in the crystal growth field, the stability of the crystal–fluid coexistence state has still not been satisfactorily understood based on a bond-breaking picture, because of an infinite diffuseness of the interfaces in non-bonding systems derived from this picture. Studies of sedimentary colloidal crystallization and colloidal epitaxy using the hard-sphere model are lastly reviewed. An advantage of the colloidal epitaxy is also presented; it is shown that a template not only fixes the crystal growth direction, but also improves the colloidal crystallization. A new technique for reducing defects in colloidal crystals through the gravity effect is also proposed. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Open AccessReview Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth
Crystals 2017, 7(2), 46; doi:10.3390/cryst7020046
Received: 19 December 2016 / Revised: 31 January 2017 / Accepted: 4 February 2017 / Published: 9 February 2017
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Abstract
Recent progress in computational materials science in the area of semiconductor epitaxial growth is reviewed. Reliable prediction can now be made for a wide range of problems, such as surface reconstructions, adsorption-desorption behavior, and growth processes at realistic growth conditions, using our ab
[...] Read more.
Recent progress in computational materials science in the area of semiconductor epitaxial growth is reviewed. Reliable prediction can now be made for a wide range of problems, such as surface reconstructions, adsorption-desorption behavior, and growth processes at realistic growth conditions, using our ab initio-based chemical potential approach incorporating temperature and beam equivalent pressure. Applications are examined by investigating the novel behavior during the hetero-epitaxial growth of InAs on GaAs including strain relaxation and resultant growth mode depending growth orientations such as (111)A and (001). Moreover, nanowire formation is also exemplified for adsorption-desorption behaviors of InP nanowire facets during selective-area growth. An overview of these issues is provided and the latest achievement are presented to illustrate the capability of the theoretical-computational approach by comparing experimental results. These successful applications lead to future prospects for the computational materials design in the fabrication of epitaxially grown semiconductor materials. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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