Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
4.2
2.4
Journals
Crystals
Special Issues
Advances in Computer Simulation Studies on Crystal Growth
share announcement

Advances in Computer Simulation Studies on Crystal Growth

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: closed (20 December 2016) | Viewed by 64051

Printed Edition Available!
A printed edition of this Special Issue is available here.

Special Issue Editor

Dr. Hiroki Nada

E-Mail Website
Guest Editor
Environmental Management Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Japan
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 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 2100 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

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (11 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Editorial

Jump to: Research, Review

4 pages, 167 KiB  
Editorial
Computer Simulations: Essential Tools for Crystal Growth Studies
by Hiroki Nada
Crystals 2018, 8(8), 314; https://doi.org/10.3390/cryst8080314 - 4 Aug 2018
Cited by 7 | Viewed by 5252
Abstract
This special issue discusses recent advances in computer simulation studies of crystal growth. Crystal growth is a key to innovation in science and technology. Owing to recent progress in computer performance, computer simulation studies of crystal growth have become increasingly important. This special [...] Read more.
This special issue discusses recent advances in computer simulation studies of crystal growth. Crystal growth is a key to innovation in science and technology. Owing to recent progress in computer performance, computer simulation studies of crystal growth have become increasingly important. This special issue covers a variety of simulation methods, including the Monte Carlo, molecular dynamics, first-principles, multiscale, and continuum simulation methods, which are used for studies on the fundamentals and applications of crystal growth and related phenomena for different materials, such as hard-sphere systems, ice, organic crystals, semiconductors, and graphene. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)

Research

Jump to: Editorial, Review

18 pages, 10706 KiB  
Article
Molecular Dynamics Analysis of Synergistic Effects of Ions and Winter Flounder Antifreeze Protein Adjacent to Ice-Solution Surfaces
by Tatsuya Yasui, Tadashi Kaijima, Ken Nishio and Yoshimichi Hagiwara
Crystals 2018, 8(7), 302; https://doi.org/10.3390/cryst8070302 - 22 Jul 2018
Cited by 2 | Viewed by 3285
Abstract
The control of freezing saline water at the micrometer level has become very important in cryosurgery and cryopreservation of stem cells and foods. Adding antifreeze protein to saline water is a promising method for controlling the freezing because the protein produces a gap [...] Read more.
The control of freezing saline water at the micrometer level has become very important in cryosurgery and cryopreservation of stem cells and foods. Adding antifreeze protein to saline water is a promising method for controlling the freezing because the protein produces a gap between the melting point and the freezing point. Furthermore, a synergistic effect of the solutes occurs in which the freezing point depression of a mixed solution is more noticeable than the sum of two freezing point depressions of single-solute solutions. However, the mechanism of this effect has not yet been clarified. Thus, we have carried out a molecular dynamics simulation on aqueous solutions of winter flounder antifreeze protein and sodium chloride or calcium chloride with an ice layer. The results show that the cations inhibit the hydrogen bond among water molecules not only in the salt solutions but also in the mixed solutions. This inhibition depends on the local number of ions and the valence of cations. The space for water molecules to form the hydrogen bonds becomes small in the case of the mixed solution of the protein and calcium chloride. These findings are consistent with the synergistic effect. In addition, it is found that the diffusion of ions near positively-charged residues is attenuated. This attenuation causes an increase in the possibility of water molecules staying near or inside the hydration shells of the ions. Furthermore, the first hydration shells of the cations become weak in the vicinity of the arginine, lysine and glutamic-acid residues. These factors can be considered to be possible mechanisms of the synergistic effect. Full article
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
►▼ Show Figures

Figure 1

2816 KiB  
Article
In Silico Prediction of Growth and Dissolution Rates for Organic Molecular Crystals: A Multiscale Approach
by Ekaterina Elts, Maximilian Greiner and Heiko Briesen
Crystals 2017, 7(10), 288; https://doi.org/10.3390/cryst7100288 - 25 Sep 2017
Cited by 18 | Viewed by 6275
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)
►▼ Show Figures

Figure 1

7052 KiB  
Article
Strength of Alkane–Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms
by Yuqing Qiu and Valeria Molinero
Crystals 2017, 7(3), 86; https://doi.org/10.3390/cryst7030086 - 15 Mar 2017
Cited by 30 | Viewed by 8090
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 [...] Read more.
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)
►▼ Show Figures

Figure 1

2936 KiB  
Article
A Scheme for the Growth of Graphene Sheets Embedded with Nanocones
by Yu-Peng Liu, Jing-Tian Li, Quan Song, Jun Zhuang and Xi-Jing Ning
Crystals 2017, 7(2), 35; https://doi.org/10.3390/cryst7020035 - 15 Feb 2017
Cited by 2 | Viewed by 3817
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)
►▼ Show Figures

Figure 1

1980 KiB  
Article
Atomistic Modelling of Si Nanoparticles Synthesis
by Giovanni Barcaro, Susanna Monti, Luca Sementa and Vincenzo Carravetta
Crystals 2017, 7(2), 54; https://doi.org/10.3390/cryst7020054 - 13 Feb 2017
Cited by 8 | Viewed by 4698
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 [...] Read more.
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)
►▼ Show Figures

Figure 1

2397 KiB  
Article
Kinetics and Morphology of Flow Induced Polymer Crystallization in 3D Shear Flow Investigated by Monte Carlo Simulation
by Chunlei Ruan
Crystals 2017, 7(2), 51; https://doi.org/10.3390/cryst7020051 - 11 Feb 2017
Cited by 17 | Viewed by 5456
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 [...] Read more.
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)
►▼ Show Figures

Figure 1

3865 KiB  
Article
Disassembly of Faceted Macrosteps in the Step Droplet Zone in Non-Equilibrium Steady State
by Noriko Akutsu
Crystals 2017, 7(2), 42; https://doi.org/10.3390/cryst7020042 - 8 Feb 2017
Cited by 12 | Viewed by 5271
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)
►▼ Show Figures

Figure 1

13741 KiB  
Article
Simulation of Polymer Crystallization under Isothermal and Temperature Gradient Conditions Using Particle Level Set Method
by Zhijun Liu, Jie Ouyang, Chunlei Ruan and Qingsheng Liu
Crystals 2016, 6(8), 90; https://doi.org/10.3390/cryst6080090 - 8 Aug 2016
Cited by 10 | Viewed by 6744
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)
►▼ Show Figures

Graphical abstract

Review

Jump to: Editorial, Research

9856 KiB  
Review
Computer Simulations of Crystal Growth Using a Hard-Sphere Model
by Atsushi Mori
Crystals 2017, 7(4), 102; https://doi.org/10.3390/cryst7040102 - 4 Apr 2017
Cited by 5 | Viewed by 6457
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)
►▼ Show Figures

Figure 1

22088 KiB  
Review
Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth
by Tomonori Ito and Toru Akiyama
Crystals 2017, 7(2), 46; https://doi.org/10.3390/cryst7020046 - 9 Feb 2017
Cited by 6 | Viewed by 7118
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)
►▼ Show Figures

Graphical abstract

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-11
Back to TopTop